! methylcyclohexane mechanism ! reference: ! "Experiments and Modeling of the Autoignition of Methylcyclohexane at High Pressure" ! Combust. Flame 161 (8) (2014) 1972–1983. ! Bryan W. Weber*1, William J. Pitz2, Marco Mehl 2, Emma Silke2, Alexander C. Davis3, Chih-Jen Sung 1 ! 1Department of Mechanical Engineering, University of Connecticut, Storrs, CT, USA ! 2Lawrence Livermore National Laboratories, Livermore, CA, USA ! 3Clean Combustion Research Centre, King Abdullah University of Science and Technology, Thuwal, Saudi Arabia ! ! mch_chx ver 9l 2013-09-23 ! WJP: removed di-radicals from MCH fuel radicals. They are short-lived. ! Added consumption rxns for mcho, methylcylohexanone. ! mch_chx ver 9k 2013-09-20 ! WJP: Edited comment lines for publication. ! Fixed A-factor of c7ene-one + ch3 = c7enej-one + ch4. Should be 1.47 not 0.1 Typo in Heyberger et al. 2002 ! Added reactions to consume mchyo23 ! removed remaining reactions for species mchyo24. 4-membered cyclic ethers are not formed in MCH due to too much strain in the TST for formation. (Walker) ! mch_chx ver 9j 2013-06-07 ! BWW: Updated activation energy of Reaction class 28, ketohydroperoxide decomposition from 39000 to 41600 cal/mol, e.g. ! mch2oxq = mch2oxoj+oh 1.0E+16 0.0 41600. ! Update based on discussion with WJP on 2013-MAR-06 ! mch_chx ver 9i 2013-06-03 ! WJP: Wrong isomer of c4h7, it is c4h71-4: ! c4h71-4 + c3h6 = ec7h13a 8.8e3 2.48 6130 !c rad add to ext c=c ! Eliminated unused species: ! c5h10oh-1 c5h10oh-2 o2c5h10oh-1 o2c5h10oh-2 ! o2c2h4o2h ch2o2hcho ch3choohcoch3 neoc5h10ooh-o2 ic3h6chco ! ac3h5chcho ic8h14 c2o n-c4h3 i-c4h3 ! c5h81-4 cc4h6cho-ad a1c2h c5h10ad mch3o5o ! cc4h6cho-ad chx1o3o cc4h7cho-a ! Added consumption reactions for cyclohexanone, chx1*o ! Use tertiary site rule for R + O2, instead of secondary rule: ! mchr1+o2 = mch1oo 1.41E+13 0.0 0.0 ! Tertiary site rule, Sarathy et al. rule, iso-alkanes, Comb. Flame 2011 ! Used Zador rate constant for mch1oo = mch1qj3, not n-alkane based rule, to be consistent with other RO2 isomerizations: ! mch1oo = mch1qj3 5.66E+02 2.7 21637.0 ! mch4oo = mch4qj1: Rate should be divided 2 compare to cyclohexane, not 4. Corrected. ! Added mech updates from low P flame comparisons (mech ver mech_chx_v9g_high_T_v1j 2013-03-05): ! Remove reaction c3h5-a+c2h2=c*ccjc*c which is from Metcalfe, Toluene, 2012. The species on the RHS is not correct. ! It forms a species c*ccc*cj that we do not consider. ! mch_chx ver 9h 2013-02-04 ! WJP: Included fall-off using Troe fit for c*cc*ccj+h = c*cc*cc (otherwise rate 30 times too in low P flame) ! WJP: added Plog tables for propargy+propargyl from Miller and Klippenstein, 2003. ! WJP: removed species not used: neoc5ket neoc5h9q2 neoc5ketox neoc5kejol x12c7h12 x14c7h12 kmc7h12 mch1ch2oh ! hx13n3ch2oh bt13n2ch2oh x135c6h73oh x2c6h11cho-1 dc6h11cho-f hx2*ch21*o bt2*ch21*o x124c7h10 x24c6h9cho-7 ! x25c6h9cho-7 cec6h9cho-a cc4h7cho-a x135c7h9oh x135c7h9oj gjc6h9cho-l cc*ccc*o cc*ccjc*o c5h714-3oh ! c6h11-13 gkmc7h9-j ! Other species not used are removed: mchje mchde mchjde c*ccc*cc.c ac4h7cho-d adc6h9cho-f ! and their reactions. ! mch_chx ver 9g 2013-01-24 ! WJP: Eliminate duplicate species for 1,3-pentadiene: c*cc*cc and c5h81-3. Keep c*cc*cc since it is more often used ! eliminated duplicate reaction: ! c5h92-4<=>c*cc*cc+h 2.015e+15 -0.34 4.603e+04 ! mch_chx ver 9f 2013-01-23 ! WJP: mch1oo = mch1ene + ho2 ! WJP: Reduced by a factor of 10 because HO2 elimination can only occur if the -OO and the -H ! are in the same plane (MM). This only occurs if the methyl group is in the equilateral position ! which is not the lowest energy conformer. ! mch_chx ver 9e 2013-01-11 ! WJP: mch2oo = mch1ene + ho2 ! WJP: Reduced by a factor of 10 because HO2 elimination can only occur if the -OO and the -H ! are in the same plane (MM). This only occurs if the methyl group is in the equilateral position ! which is not the lowest energy conformer. ! mch_chx ver 9d 2013-01-09 ! WJP: fixed typo in rate constant of mch2oo = mch2qj1 and mch2oo = mch2qj3: multiplied A-factor instead of divided ! Tried to account for steric effects affecting abstraction of the H in the 1 position. For the most stable configuration ! where the methyl group points in the equilateral direction, this H is pointing in the axial direction. ! mch_chx ver 9c 2013-01-08 ! WJP: mch2oxq = mch2oxoj+oh from acyclic alkane 1,5s from Villano et al. JPCA 2011 with corrections for weak C-H and rotor not "tied up" ! mch_chx ver 9b 2013-01-07 ! WJP: Used new rate for mch2oo = mch2qx calculated by Davis and Pitz, 2012-12-15 ! mch_chx ver 9a ! Use Saudi Aramco mech ver 1.3, NUIG. Same version as in supplemental data of Metcalfe, et al., IJCK 45 (10) (2013) 638-675. ! Added M. Mehl and W. Metcalfe's benzene, cyclopentadiene, phenol, toluene submechanisms. ! Marco sent it to me on 11/9/2012. ! ver 8c 2012-04-23 WJP: ! removed duplicate species and reactions involving biformyl (hcohco) and its radicals (e.g. hcocj*o) ! Use high pressure rates (50 bar) from J. Zador 2009 for cyclohexyl+o2 as rules for MCH radicals + O2 !ver 8b 2012-04-13 WJP: ! Made correction in RO2 isomerization rates for MCH based on Yang et al. CF2010: ! Made Ea for 6-membered RO2 isomerization on CH3 group 7.6 kcal lower than on ring for both 1st and 2nd RO2 isomerizations. !ver 8a 2012-04-12 WJP: ! Updated C4 chemistry to NUIG c4_54.9_inp ! c4h72-1 and c4h71-3 are resonant forms of the same radical (WJP) ! ver 7b 2012-02-01 WJP: ! removed unused species xc6h11cho-27 ! corrected name of x2c6h11cho-16 to xc6h11cho-16 in species list ! Corrected bc6h11cho-af to bc6h10cho-af. ! ver 7. 2011-11-23 WJP: ! Removed duplicate species metcychex and its duplicate reactions. ! Removed bc6h11cho-a (not used). Corrected bc6h10cho-af to bc6h11cho-af. ! June 2011 WJP: Update of MCH ! Add C4_53.6 from Metcalfe et al. 2011 ! Add hexene rxns from mech hexenes_2010-01-09_Journal_mech.txt from Mehl et al. PCI 2011 ! update all radical abstraction reactions from MCH to current LLNL rules. ! 2011-04-28 Eliminate the formation of diradicals from MCH decomposition. (assume they are short lived). ! assume ring opening products of MCH are 1-heptane and 2-heptane. (no radical products from ring opening) ! July 2007 EJS : update of MCH to be internally consistent with CHX block. ! Numerous changes: ! RC 1. chxrad + h = chx -- Rad-rad recombo, changed to the same used in MCH = henrys value for radical recombination ! RC 2. H-atom abstraction by various radicals:- changed such that rates in use came from Henry's ! recommendation of Table 5 (mch JPCA 110: 114-131 2006) and cyclo specific where possible. ! RC 3. R = beta scission: MCH and CHX are consistent ! RC 4. RO2 = olefin + ho2. Direct pathway applied to mch. Commented out R + O2 = olefin + ho2 from mch block. ! RC 5. R isomerisation: MCH and CHX are consistent ! RC 6. ene rxns and diene rxns: unlumped previous mche and mchde. whole new series of rxns and species as a result. ! in addition, treatment of resonantly stabilized radicals is considered. ! ! Aug 2007: E. J. Silke:- added 2nd path for cyhx1n3oj ring opening - now to hx2n1al6j also. subsequent decomp added too. ! Oct 2006: E. J. Silke, W. J. Pitz, C. K. Westbrook and Henry J. Curran ! Restructure of mechanism (c1-c5, nc7, ic8, toluene, mch, chx) - using HJC updated c1 thru c5. ! July 2007 chx_new_v1b.mech = c1-c5, nc7, ic8 (with ro2 and o2qooh k increase to those of nH) toluene, mch, chx) ! 2july07 EJS fix from 2feb07 chx_all_verp1.mech ! Correct error in Ea: (should be 44000 not 44): WJP 2-1-2007) ! for reaction phch2ooh=phch2oj+oh 4.0e15 0.0 44000.0 elements c h n o ar he !to modify end ! Start of Saudi Aramco mech 1.3 species species h h2 o o2 oh oh* h2o n2 ho2 h2o2 ar co co2 ch2o hco ho2cho hcoh o2cho hocho ocho hoch2o2h hoch2o2 och2o2h hoch2o ch3oh ch2oh ch3o ch3o2h ch3o2 ch4 ch3 ch2 ch2(s) c ch ch* c2h6 c2h5 c2h4 c2h3 c2h2 c2h ch3cho c2h3oh c2h2oh ch3co ch2cho o2ch2cho ho2ch2co ch2co hcco hccoh ch3co3h ch3co3 ch3co2 c2h5oh c2h5o pc2h4oh sc2h4oh o2c2h4oh c2h5o2h c2h5o2 c2h4o2h c2h4o1-2 c2h3o1-2 ch3coch3 ch3coch2 ch3coch2o2 c3ket21 c2h3cho c2h3co c2h5cho c2h5co ch3och3 ch3och2 ch3och2o2 ch2och2o2h ch3och2o2h ch3och2o o2ch2och2o2h ho2ch2ocho och2ocho hoch2oco ch3ocho ch3oco ch2ocho he c3h8 ic3h7 nc3h7 c3h6 c3h5-a c3h5-s c3h5-t c3h4-p c3h4-a c3h3 c3h5o c3h6ooh1-2 c3h6ooh1-3 c3h6ooh2-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h6ooh2-2 nc3h7o2h ic3h7o2h nc3h7o2 ic3h7o2 nc3h7o ic3h7o c3h6o1-2 c3h6o1-3 c3ket12 c3ket13 c3h51-2,3ooh c3h52-1,3ooh c3h6oh hoc3h6o2 ch3chco ac3h5ooh c2h3ooh cc3h4 h2cc ! C4 species, Saudi Aramco mech ver 1.3: c4h10 c4h8-1 c4h8-2 pc4h9 sc4h9 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h72-2 c4h6 pc4h9o2h sc4h9o2h pc4h9o2 sc4h9o2 pc4h9o sc4h9o c4h7o c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 pc4h8oh sc4h8oh c4h8oh-1o2 c4h8oh-2o2 c4h8ooh1-1 c4h8ooh1-2 c4h8ooh1-3 c4h8ooh1-4 c4h8ooh2-1 c4h8ooh2-2 c4h8ooh2-3 c4h8ooh2-4 c4h8ooh1-2o2 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-1o2 c4h8ooh2-3o2 c4h8ooh2-4o2 nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 c2h5coch3 c2h5coch2 ch2ch2coch3 ch3chcoch3 c2h3coch3 ch3choococh3 ch2choohcoch3 nc3h7cho nc3h7co c3h6cho-1 c3h6cho-2 c3h6cho-3 c2h5chco sc3h5cho sc3h5co ch2ch2cho ic4h10 ic4h9 tc4h9 ic4h8 ic4h7 tc4h9o2 ic4h9o2 tc4h8o2h-i ic4h8o2h-i ic4h8o2h-t ic4h8o cc4h8o ic4h9o tc4h9o ic4h9o2h tc4h9o2h ic4h7o ic4h8oh io2c4h8oh ic3h7cho tc3h6cho ic3h7co ic3h6cho tc4h8ooh-io2 ic4h8ooh-io2 ic4h8ooh-to2 ic4ketii ic4ketit ic4h7oh ic4h6oh ic3h5cho ic3h5co tc3h6ocho ic3h6co ic4h7ooh tc3h6ohcho tc3h6oh ic3h5oh tc3h6o2cho tc3h6o2hco ic3h5o2hcho ch2cch2oh tc4h8cho o2c4h8cho o2hc4h8co c3h5oh tic4h7q2-i iic4h7q2-t iic4h7q2-i ch2o2h c4h4 c4h3-i c4h3-n c4h612 c4h2 c4h5-i c4h5-n ch3chchco ch2chchcho c4h6o25 c2h3choch2 c4h5-2 c4h6-2 c4h6o23 ch3chchcho c4h4o h2c4o ! C5 species from NUIG C5_49 ! ---- nc5h12 c5h11-1 c5h11-2 c5h11-3 c5h10-1 c5h10-2 !c5h81-3 duplicate species to c*cc*cc c5h91-3 c5h91-4 c5h91-5 c5h92-4 c5h92-5 c5h9o1-3 c5h9o2-4 c5h11o2h-1 c5h11o2h-2 c5h11o2h-3 c5h11o2-1 c5h11o2-2 c5h11o2-3 c5h11o-1 c5h11o-2 c5h11o-3 c5h10ooh1-2 c5h10ooh1-3 c5h10ooh1-4 c5h10ooh1-5 c5h10ooh2-1 c5h10ooh2-3 c5h10ooh2-4 c5h10ooh2-5 c5h10ooh3-2 c5h10ooh3-1 c5h10o1-2 c5h10o1-3 c5h10o1-4 c5h10o1-5 c5h10o2-3 c5h10o2-4 c5h10ooh1-2o2 c5h10ooh1-3o2 c5h10ooh1-4o2 c5h10ooh1-5o2 c5h10ooh2-1o2 c5h10ooh2-3o2 c5h10ooh2-4o2 c5h10ooh2-5o2 c5h10ooh3-1o2 c5h10ooh3-2o2 nc5ket12 nc5ket13 nc5ket14 nc5ket15 nc5ket21 nc5ket23 nc5ket24 nc5ket25 nc5ket31 nc5ket32 !c5h10oh-1 !c5h10oh-2 o2c5h10oh-1 o2c5h10oh-2 ! Species from nc6h14->c5h10cho-5 and nc4h9coch3->c6h11o1-5 from nc7_2c.therm ! ---- nc6h14 c6h13-1 c6h13-2 c6h13-3 c6h12-1 c6h12-2 c6h12-3 c6h11 c6h12o1-2 c6h12o1-3 c6h12o1-4 c6h12o1-5 c6h12o2-3 c6h12o2-4 c6h12o2-5 c6h12o3-4 c6h13o2h-1 c6h13o2h-2 c6h13o2h-3 c6h13o2-1 c6h13o2-2 c6h13o2-3 c6h12ooh1-2 c6h12ooh1-3 c6h12ooh1-4 c6h12ooh1-5 c6h12ooh2-1 c6h12ooh2-3 c6h12ooh2-4 c6h12ooh2-5 c6h12ooh2-6 c6h12ooh3-1 c6h12ooh3-2 c6h12ooh3-4 c6h12ooh3-5 c6h12ooh3-6 c6h12ooh1-2o2 c6h12ooh1-3o2 c6h12ooh1-4o2 c6h12ooh1-5o2 c6h12ooh2-1o2 c6h12ooh2-3o2 c6h12ooh2-4o2 c6h12ooh2-5o2 c6h12ooh2-6o2 c6h12ooh3-1o2 c6h12ooh3-2o2 c6h12ooh3-4o2 c6h12ooh3-5o2 c6h12ooh3-6o2 nc6ket12 nc6ket13 nc6ket14 nc6ket15 nc6ket21 nc6ket23 nc6ket24 nc6ket25 nc6ket26 nc6ket31 nc6ket32 nc6ket34 nc6ket35 nc6ket36 c6h13o-1 c6h13o-2 c6h13o-3 nc7h16 c7h15-1 c7h15-2 c7h15-3 c7h15-4 c7h14-1 c7h14-2 c7h14-3 c7h13 c7h15o2-1 c7h15o2-2 c7h15o2-3 c7h15o2-4 c7h15o2h-1 c7h15o2h-2 c7h15o2h-3 c7h15o2h-4 c7h15o-1 c7h15o-2 c7h15o-3 c7h15o-4 c7h14ooh1-2 c7h14ooh1-3 c7h14ooh1-4 c7h14ooh1-5 c7h14ooh2-1 c7h14ooh2-3 c7h14ooh2-4 c7h14ooh2-5 c7h14ooh2-6 c7h14ooh3-1 c7h14ooh3-2 c7h14ooh3-4 c7h14ooh3-5 c7h14ooh3-6 c7h14ooh3-7 c7h14ooh4-1 c7h14ooh4-2 c7h14ooh4-3 c7h14ooh1-2o2 c7h14ooh1-3o2 c7h14ooh1-4o2 c7h14ooh1-5o2 c7h14ooh2-1o2 c7h14ooh2-3o2 c7h14ooh2-4o2 c7h14ooh2-5o2 c7h14ooh2-6o2 c7h14ooh3-1o2 c7h14ooh3-2o2 c7h14ooh3-4o2 c7h14ooh3-5o2 c7h14ooh3-6o2 c7h14ooh3-7o2 c7h14ooh4-1o2 c7h14ooh4-2o2 c7h14ooh4-3o2 c7h14o1-2 c7h14o1-3 c7h14o1-4 c7h14o1-5 c7h14o2-3 c7h14o2-4 c7h14o2-5 c7h14o2-6 c7h14o3-4 c7h14o3-5 nc7ket12 nc7ket13 nc7ket14 nc7ket15 nc7ket21 nc7ket23 nc7ket24 nc7ket25 nc7ket26 nc7ket31 nc7ket32 nc7ket34 nc7ket35 nc7ket36 nc7ket37 nc7ket41 nc7ket42 nc7ket43 nc5h11cho nc5h11co c5h10cho-1 c5h10cho-2 c5h10cho-3 c5h10cho-4 c5h10cho-5 ! ---- nc4h9coch3 nc4h9coch2 c4h8coch3-1 c4h8coch3-2 c4h8coch3-3 c4h8coch3-4 c4h7ooh1-4 c4h7o1-4 c5h9ooh1-4 c5h9o1-4 c5h9ooh1-5 c5h9o1-5 c6h11ooh1-4 c6h11o1-4 c6h11ooh1-5 c6h11o1-5 ! ---- ! Species in next section from ic8_2g.therm ! ---- ic5h12 ac5h11 bc5h11 cc5h11 dc5h11 neoc5h12 neoc5h11 ic5h9 ac5h10 bc5h10 cc5h10 ac5h11o bc5h11o cc5h11o dc5h11o neoc5h11o ic5ketaa ic5ketab ic5ketac ic5ketad ic5ketca ic5ketcb ic5ketcd ic5ketda ic5ketdb ic5ketdc ic4h7-i1 !o2c2h4o2h ! ch2o2hcho !o2hc4h7cho species not used !ch3choohcoch3 ic3h5coch3 ic3h5coch2 neoc5h10ooh ! neoc5h10ooh-o2 neo-c5h10o ac3h4coch3 sc3h5coch2 ch3chocho ch3chcho c2h5coc2h5 c2h5coc2h4p c2h5coc2h4s c2h5coc2h3 pc2h4coc2h3 sc2h4coc2h3 ic3h6chcho ! ic3h6chco ! ac3h5chcho ic3h6chcoch3 ac3h5chcoch3 ic3h6chcoch2 nc3h7coch3 nc3h7coch2 c3h6coch3-1 c3h6coch3-2 c3h6coch3-3 ic3h7coch3 ic3h7coch2 ic3h6coch3 tc3h6coch3 nc3h7coc2h5 c3h6coc2h5-1 c3h6coc2h5-2 c3h6coc2h5-3 nc3h7coc2h4p nc3h7coc2h4s ic3h7coc2h5 ic3h6coc2h5 tc3h6coc2h5 ic3h7coc2h4p ic3h7coc2h4s ic3h7coc2h3 ic3h6coc2h3 tc3h6coc2h3 ic3h5coc2h5 ac3h4coc2h5 ic3h5coc2h4p ic3h5coc2h4s nc4h9cho nc4h9co ac3h5cho ac3h5co c2h3chcho c4h8cho-1 c4h8cho-2 c4h8cho-3 c4h8cho-4 ! WJP species not used: !neoc5ket !neoc5h9q2 neoc5ketox neoc5kejol !neoc5h9q2-n ic4h6q2-ii !WJP: eliminated unused species with just one reaction ic6h14 ac6h13 bc6h13 cc6h13 dc6h13 ec6h13 ac6h12 bc6h12 cc6h12 dc6h12 ic6h11 ac6h13o2 bc6h13o2 cc6h13o2 dc6h13o2 ec6h13o2 ac6h13o2h bc6h13o2h cc6h13o2h dc6h13o2h ec6h13o2h ac6h13o bc6h13o cc6h13o dc6h13o ec6h13o ac6h12ooh-a ac6h12ooh-b ac6h12ooh-c ac6h12ooh-d ac6h12ooh-e bc6h12ooh-a bc6h12ooh-c bc6h12ooh-d bc6h12ooh-e cc6h12ooh-a cc6h12ooh-b cc6h12ooh-d cc6h12ooh-e dc6h12ooh-a dc6h12ooh-b dc6h12ooh-c dc6h12ooh-e ec6h12ooh-a ec6h12ooh-b ec6h12ooh-c ec6h12ooh-d a-ac6h12o a-bc6h12o a-cc6h12o a-dc6h12o a-ec6h12o b-cc6h12o b-dc6h12o b-ec6h12o c-dc6h12o c-ec6h12o d-ec6h12o ac6h12ooh-ao2 ac6h12ooh-bo2 ac6h12ooh-co2 ac6h12ooh-do2 ac6h12ooh-eo2 bc6h12ooh-ao2 bc6h12ooh-co2 bc6h12ooh-do2 bc6h12ooh-eo2 cc6h12ooh-ao2 cc6h12ooh-bo2 cc6h12ooh-do2 cc6h12ooh-eo2 dc6h12ooh-ao2 dc6h12ooh-bo2 dc6h12ooh-co2 dc6h12ooh-eo2 ec6h12ooh-ao2 ec6h12ooh-bo2 ec6h12ooh-co2 ec6h12ooh-do2 ic6ketaa ic6ketab ic6ketac ic6ketad ic6ketae ic6ketca ic6ketcb ic6ketcd ic6ketce ic6ketda ic6ketdb ic6ketdc ic6ketde ic6ketea ic6keteb ic6ketec ic6keted nc4h9cho-2 nc4h9co-2 c4h8cho1-2 c4h8cho2-2 c4h8cho3-2 c4h8cho4-2 ic4h9cho ic4h9co ic3h6ch2cho tc3h6ch2cho ic3h7chcho ic5h11cho ic5h11co ac5h10cho bc5h10cho cc5h10cho dc5h10cho c4h7cho1-4 c4h7co1-4 c4h6cho1-43 c4h6cho1-44 c4h7cho2-1 c4h7co2-1 c4h6cho2-11 nc5h11cho-2 nc5h11co-2 c5h10cho1-2 c5h10cho2-2 c5h10cho3-2 c5h10cho4-2 c5h10cho5-2 ic4h9coch3 ic4h9coch2 ic3h6ch2coch3 ic3h7chcoch3 tc3h6ch2coch3 neoc6h14 fc6h13 gc6h13 hc6h13 neoc6h12 neoc6h11 fc6h13o2 gc6h13o2 hc6h13o2 fc6h13o2h gc6h13o2h hc6h13o2h fc6h13o gc6h13o hc6h13o fc6h12ooh-f fc6h12ooh-g fc6h12ooh-h gc6h12ooh-f gc6h12ooh-h hc6h12ooh-f hc6h12ooh-g fc6h12ooh-fo2 fc6h12ooh-go2 fc6h12ooh-ho2 gc6h12ooh-fo2 gc6h12ooh-ho2 hc6h12ooh-fo2 hc6h12ooh-go2 f-fc6h12o f-gc6h12o f-hc6h12o g-hc6h12o neoc6ketff neoc6ketfg neoc6ketfh neoc6ketgf neoc6ketgh neoc6kethf neoc6kethg tc4h9cho tc4h9co neoc5h11cho neoc5h11co tc4h9chcho tc4h8ch2cho ic4h7cho ic4h7co ac3h4ch2cho ic3h5chcho ic5h11cho-b ic5h11co-b ic5h10cho-ba ic5h10cho-bc ic5h10cho-bd c4h7cho1-2 c4h7co1-2 c4h6cho1-23 c4h6cho1-24 c4h7cho2-2 c4h7co2-2 c4h6cho2-21 c4h6cho2-24 ch2cchch3 tc4h9coch3 tc4h9coch2 tc4h8coch3 ch2ccho c7h162-4 xc7h15 yc7h15 zc7h15 xc7h14 yc7h14 xc7h13 xc7h15o2 yc7h15o2 zc7h15o2 xc7h15o2h yc7h15o2h zc7h15o2h xc7h15o yc7h15o zc7h15o xc7h14ooh-x1 xc7h14ooh-y1 xc7h14ooh-z xc7h14ooh-y2 xc7h14ooh-x2 yc7h14ooh-x1 yc7h14ooh-z yc7h14ooh-y2 yc7h14ooh-x2 zc7h14ooh-x zc7h14ooh-y xc7h14ooh-x1o2 xc7h14ooh-x2o2 xc7h14ooh-y1o2 xc7h14ooh-y2o2 xc7h14ooh-zo2 yc7h14ooh-x1o2 yc7h14ooh-x2o2 yc7h14ooh-y2o2 yc7h14ooh-zo2 zc7h14ooh-xo2 zc7h14ooh-yo2 x-x1c7h14o x-x2c7h14o x-y1c7h14o x-y2c7h14o x-zc7h14o y-yc7h14o y-zc7h14o c7ket24xx1 c7ket24xy1 c7ket24xz c7ket24xy2 c7ket24xx2 c7ket24zx c7ket24zy neoc7h16 nc7h15 oc7h15 pc7h15 qc7h15 oc7h14 pc7h14 pc7h13 nc7h15o2 oc7h15o2 pc7h15o2 qc7h15o2 nc7h15o2h oc7h15o2h pc7h15o2h qc7h15o2h nc7h15o oc7h15o pc7h15o qc7h15o nc7h14ooh-n2 nc7h14ooh-q qc7h14ooh-n nc7h14ooh-o nc7h14ooh-p qc7h14ooh-o qc7h14ooh-p oc7h14ooh-n oc7h14ooh-q pc7h14ooh-n pc7h14ooh-q oc7h14ooh-p pc7h14ooh-o nc7h14ooh-n2o2 nc7h14ooh-qo2 qc7h14ooh-no2 nc7h14ooh-oo2 nc7h14ooh-po2 qc7h14ooh-oo2 qc7h14ooh-po2 oc7h14ooh-no2 oc7h14ooh-qo2 pc7h14ooh-no2 pc7h14ooh-qo2 oc7h14ooh-po2 pc7h14ooh-oo2 n-nc7h14o n-oc7h14o n-pc7h14o n-qc7h14o o-pc7h14o o-qc7h14o p-qc7h14o neoc7ketnn neoc7ketno neoc7ketnp neoc7ketnq neoc7keton neoc7ketop neoc7ketoq neoc7ketpn neoc7ketpo neoc7ketpq neoc7ketqn neoc7ketqo neoc7ketqp ic8h18 ac8h17 bc8h17 cc8h17 dc8h17 ic8h16 jc8h16 ! ic8h14 ic8h15 ac8h17o2 bc8h17o2 cc8h17o2 dc8h17o2 ac8h17o2h bc8h17o2h cc8h17o2h dc8h17o2h ac8h17o bc8h17o cc8h17o dc8h17o ac8h16ooh-a ac8h16ooh-b ac8h16ooh-c ac8h16ooh-d bc8h16ooh-c bc8h16ooh-a bc8h16ooh-d cc8h16ooh-d cc8h16ooh-b cc8h16ooh-a dc8h16ooh-c dc8h16ooh-d dc8h16ooh-b dc8h16ooh-a ic8eteraa ic8eterab ic8eterac ic8eterad ic8eterbc ic8eterbd ic8etercd ic8eterdd ac8h16ooh-ao2 ac8h16ooh-bo2 ac8h16ooh-co2 ac8h16ooh-do2 bc8h16ooh-co2 bc8h16ooh-ao2 bc8h16ooh-do2 cc8h16ooh-do2 cc8h16ooh-bo2 cc8h16ooh-ao2 dc8h16ooh-co2 dc8h16ooh-do2 dc8h16ooh-bo2 dc8h16ooh-ao2 ic8ketaa ic8ketab ic8ketac ic8ketad ic8ketba ic8ketbc ic8ketbd ic8ketda ic8ketdb ic8ketdc ic8ketdd ic6h13cho-b ic6h13co-b ac6h12cho-b cc6h12cho-b dc6h12cho-b ec6h12cho-b ic6h13cho-d ic6h13co-d ac6h12cho-d bc6h12cho-d cc6h12cho-d dc6h12cho-d ec6h12cho-d ic3h7coc3h7-i ic3h7coc3h6-i ic3h7coc3h6-t tc4h9coc2h5 tc4h8coc2h5 tc4h9coc2h4s tc4h9coc2h4p neoc5h11coch3 neoc5h10coch3 tc4h9chcoch3 neoc5h11coch2 neoc6h13cho neoc6h13co fc6h12cho gc6h12cho hc6h12cho ic4h7coch3 ic4h7coch2 ic3h5chcoch3 ac3h4ch2coch3 xc7h13ooh-x1 xc7h13o-x1 yc7h13ooh-x1 yc7h13o-x1 oc7h13ooh-n oc7h13o-n xc7h13ooh-z xc7h13o-z pc7h13ooh-o pc7h13o-o oc7h13ooh-q oc7h13o-q yc7h13ooh-x2 yc7h13o-x2 neoc6h11-h cc6h11o-b xc7h14oh-y yc7h14oh-x zc7h14oh-y yc7h14oh-z ic4h7oh-i1 oc7h14oh-p pc7h14oh-o qc7h14oh-p pc7h14oh-q xc7h14oh-yo2 xc7h14o-yo2h yc7h14oh-xo2 yc7h14o-xo2h zc7h14oh-yo2 zc7h14o-yo2h yc7h14oh-zo2 yc7h14o-zo2h oc7h14oh-po2 oc7h14o-po2h pc7h14oh-oo2 pc7h14o-oo2h qc7h14oh-po2 qc7h14o-po2h pc7h14oh-qo2 pc7h14o-qo2h cc8h16oh-b bc8h16oh-c cc8h16oh-d dc8h16oh-c cc8h16oh-bo2 cc8h16o-bo2h bc8h16oh-co2 bc8h16o-co2h cc8h16oh-do2 cc8h16o-do2h dc8h16oh-co2 dc8h16o-co2h ! ---- ! Start of aromatics species in Saudi Aramco mech 1.3 c6h6 c*ccjc*c c5h6 !1,3cyclopentadiene c6h5 c6h2 c6h3 l-c6h4 c-c6h4 c6h5o c6h5oh p-c6h4o2 o-c6h4o2 p-c6h3o2 c5h6 c5h5 c5h4o c5h5o c5h5oh c5h4oh c5h3o c6h5oo c6h5ooh oc6h4oh c6h4oh o-oc6h5oj p-oc6h5oj c#cc*ccj c5h6-l cj*cc*cc*o c*cc*ccj*o cj*cc*o c5h7 oc5h7o c*ccjc*coh c*cc*ccj c*cc*cc c*cc*ccoh c*ccjc*o oc4h6o oc4h5o hoco hoc*cc*o hoc*ccj*o o2cchooj ! End of aromatics species in Saudi Aramco mech ver 1.3 ! ! Start of M. Mehl species: fulvene naph c6h5ch2 c3h2 c3h2(s) o-c6h4 c6h5ch3 c6h4ch3 oc6h4ch3 hoc6h4ch3 c6h5ch2oo bzcooh c6h5ch2o hoc6h4ch2 c6h5cho c6h5ch2oh c6h5ch2o c6h5c2h5 c14h14 c14h13 c14h12 c14h11 c6h5co c14h13oo c14h12ooh c14h13o c14h13ooh c14h12o2h-1o2 c14h11o-1o2h hoc6h4ch2oo hoc6h4ch2o hoc6h4ch2ooh hoc6h4cho c6h5choh c6h5chch3 c6h5ch2ch2 c6h5c2h3 hoc6h4co c6h5cch2 c6h5chch c5h5ch3 a1c4h5 ind c10h9 c10h10 c10h10 c10h9 vk ! vinyl ketone naph- naph* napho c9h7 c9h6o bin1a fluorene c14h10 c16h10 c16h10 !end of m. mehl species ! Following species are from mch, toluene and chx ! ---- ! ---- Add c7 olefins from MCH back in: c7h14-1 c7h14-2 phch2ooh ! ---- !----------------- MCH species ------------- h2cc !c2o cc3h4 c4h2 h2c4o ! n-c4h3 i-c4h3 c4h4o c*cc*c*o !this is an isomer of c4h4o i-c4h5 c4h5-2 c4h6-2 c2h3choch2 c4h6o25 c4h6o23 x14c5h8 ! remove unused species: ! x2c5h95 x1c5h95 ac5h9d cc5h9a ! remove unused species: ! x1c5h94 c6h2 c6h3 l-c6h4 c-c6h4 x135c6h8 x125c6h8 x15c6h93 x15c6h10 cychexene x3c6h1016 x2c6h1016 x13c6h10 x136c7h10 x135c7h10 gkmc7h10 gikc7h10 acec7h10 x16c7h113 x16c7h114 x15c7h113 x15c7h114 x15c7h117 aec7h11g aec7h11c aec7h11d gkc7h11m ! remove duplicate species metcychex: gkc7h11i gkc7h11j x16c7h12 x15c7h12 aec7h12 gkc7h12 !metcychex ! ! EJS july 07 unlumped methyl cyclcohexene species from mche: ! mch1ene mch2ene mch3ene chxdch2 mch1n3j mch1n4j mch1n5j mch1n6j mch2n1j mch2n4j mch2n5j mch2n6j mch2nch2j mch3n1j mch3n2j mch3n5j mch3n6j mch3nch2j chxdch22j chxdch23j chxdch24j ! note: chxdch22j = mch1nch2j, due to resonance. We assume they are the same structure. ikc7h12 ikc7h11g x15c7h116 gic7h11l c5h7-1 !x12c7h12 WJP: unused species x12c7h117 cjcc*c*c acc7h12 acc7h11f c5h7-4 cec7h12 cec7h11a gkc7h12 gkc7h11g x13c7h12 x13c7h117 x13c7h116 x24c7h12 x24c7h117 c5h713-1 ! x14c7h12 WJP: unused species x14c7h117 !c5h81-4 c5h714-3 c5h714-1 c5h714-4 gmc7h12 gmc7h11l !kmc7h12 !WJP: remove unused species kmc7h11g x16c7h12 x16c7h112 aec7h12 aec7h11a ! ! products from addition of ho2 to resonantly stabilised mch-enes mch1n3oj mch1n6oj mch1nch2oj mch2n1oj mch2n4oj mch3n2oj mch3n5oj chxdch22oj ! Remove h&bc6h11cho-a (not used). Correct species suffixes to gl and af !hc6h11cho-g hc6h10cho-gl !bc6h11cho-a bc6h10cho-af !mch1ch2oh ! WJP: remove unused species mch1ch2oh6j ! hx13n3ch2oh WJP: remove unused species hx13n3ch2oh6j ! bt13n2ch2oh ! WJP: remove unused species bt13n2ch2oh1j cyhx1n3*o cyhx1n3*o4j !x135c6h73oh ! WJP: remove unused species x135c6h73oj x2c6h10cho-16 x3c6h11cho-27 !jc6h11cho-l ! WJP: remove unused species jc6h10cho-lg !x2c6h11cho-1 xc6h11cho-27 ! WJP: remove unused species ! dc6h11cho-f ! WJP: remove unused species dc6h10cho-fa !hx2*ch21*o ! WJP: remove unused species hx2*ch21*o6j !bt2*ch21*o ! WJP: remove unused species bt2*ch21*o4j ! ! EJS july 07 unlumped species from mchde: ! Dienes mch13dien mch14dien mch15dien mch24dien mch25dien chxdch22n chxdch23n mch13n5j mch13n6j mch13nch2j mch14n3j mch14n6j mch14nch2j mch15n3j mch15n4j mch15nch2j mch24n1j mch24n6j mch24nch2j mch25n1j mch25n4j mch25nch2j chxdch22n4j chxdch22n5j chxdch22n6j chxdch23n2j chxdch23n5j chxdch23n6j ! diene-oxy: (WJP) mch13n5oj mch13n6oj mch13nch2oj mch14n3oj mch14n6oj mch14nch2oj mch15n3oj mch15nch2oj mch24n1oj mch24n6oj x135c7h97oj mch25n1oj mch25n4oj chxdch22n4oj chxdch22n6oj chxdch23n2oj chxdch23n5oj chxdch23n6oj ! ! EJS july 07 unlumped species from mchde: ! Diene Decomp x135c7h10 x135c7h96j x135c7h97j gikc7h10 gikc7h9-l gikc7h9-g ! x124c7h10 WJP: unused species x124c7h97j c*c*cc*c c*c*cc*cj acec7h10 acec7h9-f acec7h9-a acec7h9-a2 gkmc7h10 gkmc7h9-l gkmc7h9-g !gkmc7h9-j !WJP: unused species ! x126c7h10 WJP: unused species x126c7h95j c5h713-4 gikc7h10 gikc7h9-m x136c7h10 x136c7h96j x136c7h97j ! ! EJS july 07 unlumped species from mchde: ! rxn of resonantly stabilized diene radicals with ho2 and the decomp of the resultant products ! cyhx13n1j is lumped species for CHX-diene-radical when radical site is on one of the c=c ! adc6h8cho-fa is a lumped species for radicals of this type (branched diene, vin radical site, c=o group containing) ! cyhx24n1*o is a lumped species for CHX-diene-with-c=o on ring ! ikc6h9cho-g WJP: unused species ikc6h8cho-gl !ac4h7cho-d ! WJP: unused species ac4h6cho-da !x24c6h9cho-7 ! WJP: unused species x24c6h8cho-72 cyhx13n1j x135c6h8 x135c6h72 !adc6h9cho-f ! WJP: unused species adc6h8cho-fa !x25c6h9cho-7 ! WJP: unused species x25c6h8cho-72 cyhx24n1*o ! cec6h9cho-a ! WJP: unused species cec6h8cho-af ! cc4h7cho-a ! WJP: unused species !cc4h6cho-ad !x135c7h9oh ! WJP: unused species !x135c7h9oj ! WJP: unused species !gjc6h9cho-l ! WJP: unused species gjc6h8cho-lg ! cc*ccc*o cc*ccjc*o c5h714-3oh ! WJP: unused species c5h714-3oj x14c6h8cho-72 c4h6cho1-13 ! ! acc7h12 x13c7h12 x24c7h12 cec7h12 ikc7h12 gmc7h12 gic7h12 mchr1 mchr2 mchr3 mchr4 cychexch2 mch !a1c2h ic5h8 ic5h7 ac7h14 ec7h14 gc7h14 kc7h14 ! ac7h13f ec7h13a gc7h13l kc7h13g ac7h13c gc7h13i kc7h13j ec7h13d c6h111-6 c7h131-6 c7h131-7 c7h132-7 ! Remove di-radicals: ! c7h14gl !Diradical ! c7h14af !Diradical ! c7h1416 !Diradical ! c4h814 !Diradical ! excluded EJS 9oct06 ! c5h10ad !Diradical ! c5h1014 !Diradical ! ---- Low T chemistry for mch ---- ! -- Peroxy isomers mch1oo mch2oo mch3oo mch4oo chxch2oo ! mch1qx etc is really mch1qxj where x means the radical site is on the ch2 group mch1qx mch1qj2 mch1qj3 mch1qj4 mch2qx mch2qj3 mch2qj1 mch2qj4 mch2qj5 mch2qj6 ! mch3qj2 is a lumped species of mch3qj2 and mch3qj4 mch3qj2 mch3qj5 mch3qj1 mch3qj6 mch4qj3 mch4qj2 mch4qj1 chxj1ch2q chxj2ch2q ! chxq3ch2q chx3q1cho ! gamma scission of mchXqjY species: c7ene-one c7ene-onej c7enej-one ! c7ene-one is a lumped species. It has 7 carbons, one CC terminal double bond and on CO terminal double bond. ! it should really be called a "c7ene-al" since the CO group is always on the end of the chain ! species to calculate gamma scission of mch2qj4: ! mchj2q4ene ! -- Lumped species ! mchyo23 mcho ! methylcylohexanone, lumped species ! mchyo24 ! remove: 4-membered cyclic ethers are not formed in MCH mchyo25 ! mcho is a lumped species with =O attached to a carbon on the ring ! mchyo24 includes mchyo13, mchyo35 ! (mchyo25 is lumped to avoid additional reactions. It contains the tetrahydrofurans for MCH) ! (mchyo23 is a lumped cyclic ether with 3-membered CCO ring on MCH) ! --- Alkoxy, Alkylhydroperoxy, and alcohols mch1ooh mch2ooh mch3ooh mch4ooh chxch2ooh mch1oj mch2oj mch3oj mch4oj chxch2oj ! !chxyco-2 is a cyclic ether: ! the o attaches to the ch2 group and the 2 position on the ring !chxdch2 repeat chxyco-2 c6h11cho1 ! --- Alkyl radical with carboxy ccoccccc. cc.ccccco ic6h12cho5 ic6h12cho2 ic6h12cho3 ic6h12cho4 ! ! !mchje mchde mchjde c*ccc*cc.c cc.c*cccco ! --- species for 2nd o2 addition ! mchXoYq is a ketohydroperoxide ! mchXoYoj is the C7 alkoxy cyclic ketone product of MCH ketohydroperoxide decomposition mch2q3qj mch2o3q mch2o3oj !mch2o3o WJP: remove C7-dione that is not consumed and made only in small amounts (Not identified in Nancy experiments) mch2q1qj mch2o1q mch2o1oj chx1o2o mch2qxqj mch2oxq mch2oxoj mch2q4qj mch2o4q mch2o4oj mch2o4o mch2q5qj mch2o5q mch2o5oj mch2o5o mch2q6qj mch2o6q mch2o6oj ! --- species to get decomposition of mch2o6oj: ! c7h11j46*o mch3q2qj mch3o2q mch3o2oj mch3q5qj mch3o5q mch3o5oj !mch3o5o mch3q1qj mch3o1q mch3o1oj !chx1o3o mch4q3qj mch4o3q mch4o3oj mch3o4o mch4q2qj mch4o2q mch4o2oj mch4q1qj mch4o1q mch4o1oj chx1o4o mchxq1qj chxcho1q mchxq2qj chxcho2q ! ---- Add 7 membered ring?: ! chxj3ch2q chxq3ch2q mch3q6qj mch3o6q mch3o6o mch3o6oj chxcho2oj !---- miscellenious species ---- ! -- Lumped radicals for linear c6h11 and c7h13 ! CVN added species c4h7c2h3 c5h9c2h3 (ic5h7)2 ! delete unused species: ! ic5h6oh ic5h6oj ! c*cjc*c written as c4h5-n to avoid extra species, so remove this species from list: ! c*cjc*c ebz ! -@-@-@ chx species: ! Low Temperature chx chxrad chxo2h chxo2j chx1q2j chx1q3j chx1q4j cychexene hx1en3q6j bt1en3q4j c2h2ooh hx1en1q6j bt1en1q4j chxyo12 chx1*o chx1*o2j hx1n3*o6j bt1n3*o4j hex5enal hx5enal1j hx5enal4j hx1en6q6j hx1en4q6j bt1en4q4j chxyo13 chx1*o3j hxen4al6j hx1en5q6j chxyo14 chx1*o4j hx1n5al6j chx1q2qj chx1q3qj chx1q4qj chx1*o2q chx1*o3q chx1*o4q chx1*o2oj chx1*o3oj chx1*o4oj hx12al6j but12al4j hx15al6j hx16al1j hx13al6j but13al4j hx14al6j but14dial bt14al1j chx1q2q3j chx1q2q4j chx1q3q4j chx1q3q2j chx1q3q5j chx1q4q2j cyhx1en3q cyhx1n3oj hx2n1al6j hxen6al1j hx1n1q6al hx1noj6al hex15en3q hx15en3oj hx1n5q6al h1n5oj6al hcohco hcocj*o o*choj choco2j cyhx1en4q cyhx1n4oj ac3h4cho1 ac3h5c*o4 hex15en1q hx15en1oj hx1n4q6al h1n4oj6al pro13dial pro13al1j hx1n3q6al h1n3oj6al ! chx species: ! High Temperature c6h12-16 c6h11-16 !c6h11-13 !WJP: Species removed. This species is now lumped as c6h11 which is assumed to be an allylic radical chxoj hex1al6j cyhx1n3j cyhx1n4j hx2enal6j hx13en6j hx14en6j cyhx13ene cyhx13n5j cyhx14ene cyhx14n3j pent13n1j end ! ---- reactions ! C1C4 chemistry ! start of Saudi Aramco ver 1.3 block: ! same version as in supplemental data of Metcalfe, et al., IJCK 45 (10) (2013) 638-675. h+o2<=>o+oh 1.040e+014 0.000 15286.0 o+h2<=>h+oh 5.080e+004 2.670 6292.0 oh+h2<=>h+h2o 4.380e+013 0.000 6990.0 o+h2o<=>oh+oh 2.970e+006 2.020 13400.0 h2+m<=>h+h+m 4.577e+019 -1.400 104400.0 h2/ 2.50/ h2o/ 12.00/ co/ 1.90/ co2/ 3.80/ he/ 0.83/ ch4/ 2.00/ c2h6/ 3.00/ o+o+m<=>o2+m 6.165e+015 -0.500 0.0 h2/ 2.50/ h2o/ 12.00/ ar/ 0.83/ co/ 1.90/ co2/ 3.80/ he/ 0.83/ ch4/ 2.00/ c2h6/ 3.00/ o+h+m<=>oh+m 4.714e+018 -1.000 0.0 h2/ 2.50/ h2o/ 12.00/ ar/ 0.75/ co/ 1.50/ co2/ 2.00/ he/ 0.75/ ch4/ 2.00/ c2h6/ 3.00/ h+oh+m<=>h2o+m 3.500e+022 -2.000 0.0 h2/ 0.73/ h2o/ 3.65/ ch4/ 2.00/ c2h6/ 3.00/ ar/ 0.38/ h+o2(+m)<=>ho2(+m) 4.650e+012 0.440 0.0 low/ 1.737e+019 -1.230 0.0/ troe/ 6.700e-001 1.000e-030 1.000e+030 1.000e+030/ h2/ 1.30/ co/ 1.90/ co2/ 3.80/ he/ 0.00/ h2o/ 10.00/ ar/ 0.00/ ch4/ 2.00/ c2h6/ 3.00/ h+o2(+ar)<=>ho2(+ar) 4.650e+012 0.440 0.0 low/ 6.810e+018 -1.200 0.0/ troe/ 7.000e-001 1.000e-030 1.000e+030 1.000e+030/ h+o2(+he)<=>ho2(+he) 4.650e+012 0.440 0.0 low/ 9.192e+018 -1.200 0.0/ troe/ 5.900e-001 1.000e-030 1.000e+030 1.000e+030/ ho2+h<=>oh+oh 7.079e+013 0.000 295.0 h2+o2<=>h+ho2 5.176e+005 2.433 53502.0 ho2+o<=>oh+o2 3.250e+013 0.000 0.0 ho2+oh<=>h2o+o2 2.456e+013 0.000 -497.0 ho2+ho2<=>h2o2+o2 1.300e+011 0.000 -1630.0 dup ho2+ho2<=>h2o2+o2 3.658e+014 0.000 12000.0 dup h2o2(+h2o)<=>oh+oh(+h2o) 2.000e+012 0.900 48749.0 low/ 1.865e+025 -2.300 48749.0/ troe/ 5.100e-001 1.000e-030 1.000e+030/ h2o2(+m)<=>oh+oh(+m) 2.000e+012 0.900 48749.0 low/ 2.490e+024 -2.300 48749.0/ troe/ 4.300e-001 1.000e-030 1.000e+030/ h2o/ 0.00/ co2/ 1.60/ n2/ 1.50/ o2/ 1.20/ he/ 0.65/ h2o2/ 7.70/ h2/ 3.70/ co/ 2.80/ h2o2+h<=>h2o+oh 2.410e+013 0.000 3970.0 h2o2+h<=>h2+ho2 2.150e+010 1.000 6000.0 h2o2+o<=>oh+ho2 9.550e+006 2.000 3970.0 h2o2+oh<=>h2o+ho2 1.740e+012 0.000 318.0 dup h2o2+oh<=>h2o+ho2 7.590e+013 0.000 7269.0 dup co+o(+m)<=>co2(+m) 1.362e+010 0.000 2384.0 low/ 1.173e+024 -2.790 4191.0/ h2/ 2.00/ h2o/ 12.00/ co/ 1.75/ co2/ 3.60/ ar/ 0.70/ he/ 0.70/ co+o2<=>co2+o 1.119e+012 0.000 47700.0 co+oh<=>co2+h 7.015e+004 2.053 -355.7 dup co+oh<=>co2+h 5.757e+012 -0.664 331.8 dup co+ho2<=>co2+oh 1.570e+005 2.180 17940.0 hco+m<=>h+co+m 5.700e+011 0.660 14870.0 h2/ 2.00/ h2o/ 12.00/ co/ 1.50/ co2/ 2.00/ ch4/ 2.00/ c2h6/ 3.00/ hco+o2<=>co+ho2 7.580e+012 0.000 410.0 hco+h<=>co+h2 7.340e+013 0.000 0.0 hco+o<=>co+oh 3.020e+013 0.000 0.0 hco+o<=>co2+h 3.000e+013 0.000 0.0 hco+oh<=>co+h2o 1.020e+014 0.000 0.0 hco+ho2=>co2+h+oh 3.000e+013 0.000 0.0 hco+hco=>h2+co+co 3.000e+012 0.000 0.0 hco+ch3<=>ch4+co 2.650e+013 0.000 0.0 ch2o+o2<=>hco+ho2 8.070e+015 0.000 53420.0 hco+o2<=>o2cho 1.200e+011 0.000 -1100.0 ch2o+o2cho<=>hco+ho2cho 1.990e+012 0.000 11660.0 ocho+oh<=>ho2cho 2.000e+013 0.000 0.0 h+co2<=>ocho 7.500e+013 0.000 29000.0 hco+hco<=>ch2o+co 1.800e+013 0.000 0.0 h+o+m<=>m+oh* 1.500e+013 0.000 5975.0 h2/ 1.00/ h2o/ 6.50/ o2/ 0.40/ n2/ 0.40/ ar/ 0.35/ oh*+h2o<=>oh+h2o 5.930e+012 0.500 -860.0 oh*+h2<=>oh+h2 2.950e+012 0.500 -444.0 oh*+n2<=>oh+n2 1.080e+011 0.500 -1242.0 oh*+oh<=>oh+oh 6.010e+012 0.500 -764.0 oh*+h<=>oh+h 1.310e+012 0.500 -167.0 oh*+ar<=>oh+ar 1.690e+012 0.000 4135.0 oh*<=>oh 1.450e+006 0.000 0.0 oh*+o2<=>oh+o2 2.100e+012 0.500 -478.0 oh*+co2<=>oh+co2 2.750e+012 0.500 -968.0 oh*+co<=>oh+co 3.230e+012 0.500 -787.0 oh*+ch4<=>oh+ch4 3.360e+012 0.500 -635.0 ch+o2<=>co+oh* 4.040e+013 0.000 0.0 c2h+o<=>co+ch* 6.200e+012 0.000 0.0 c+h+m<=>ch*+m 6.000e+014 0.000 6940.0 c2h+o2<=>co2+ch* 2.170e+010 0.000 0.0 ch*+ar<=>ch+ar 4.000e+011 0.500 0.0 ch*+h2o<=>ch+h2o 5.300e+013 0.000 0.0 ch*+co<=>ch+co 2.440e+012 0.500 0.0 ch*+co2<=>ch+co2 2.410e-001 4.300 -1694.0 ch*+o2<=>ch+o2 2.480e+006 2.140 -1720.0 ch*+h2<=>ch+h2 1.470e+014 0.000 1361.0 ch*+ch4<=>ch+ch4 1.730e+013 0.000 167.0 ch*<=>ch 1.860e+006 0.000 0.0 ch*+n2<=>ch+n2 3.030e+002 3.400 -381.0 hco+h(+m)<=>ch2o(+m) 1.090e+012 0.480 -260.0 low/ 1.350e+024 -2.570 1425.0/ troe/ 7.824e-001 2.710e+002 2.755e+003 6.570e+003/ h2/ 2.00/ h2o/ 6.00/ ar/ 0.70/ co/ 1.50/ co2/ 2.00/ ch4/ 2.00/ c2h6/ 3.00/ he/ 0.70/ co+h2(+m)<=>ch2o(+m) 4.300e+007 1.500 79600.0 low/ 5.070e+027 -3.420 84348.0/ troe/ 9.320e-001 1.970e+002 1.540e+003 1.030e+004/ h2/ 2.00/ h2o/ 6.00/ ar/ 0.70/ co/ 1.50/ co2/ 2.00/ ch4/ 2.00/ c2h6/ 3.00/ he/ 0.70/ ch2o+oh<=>hco+h2o 7.820e+007 1.630 -1055.0 ch2o+h<=>hco+h2 5.740e+007 1.900 2740.0 ch2o+o<=>hco+oh 6.260e+009 1.150 2260.0 ch2o+ch3<=>hco+ch4 3.830e+001 3.360 4312.0 ch2o+ho2<=>hco+h2o2 1.880e+004 2.700 11520.0 ch2o+oh<=>hoch2o 4.500e+015 -1.100 0.0 hoch2o<=>hocho+h 1.000e+014 0.000 14900.0 hocho<=>co+h2o 2.450e+012 0.000 60470.0 hocho<=>co2+h2 2.950e+009 0.000 48520.0 ocho+ho2<=>hocho+o2 3.500e+010 0.000 -3275.0 hocho+oh=>h2o+co2+h 2.620e+006 2.060 916.0 hocho+oh=>h2o+co+oh 1.850e+007 1.510 -962.0 hocho+h=>h2+co2+h 4.240e+006 2.100 4868.0 hocho+h=>h2+co+oh 6.030e+013 -0.350 2988.0 hocho+ch3=>ch4+co+oh 3.900e-007 5.800 2200.0 ocho+h2o2<=>hocho+ho2 2.400e+012 0.000 10000.0 hocho+ho2=>h2o2+co+oh 1.000e+012 0.000 11920.0 hocho+o=>co+oh+oh 1.770e+018 -1.900 2975.0 ch2o+ocho<=>hocho+hco 5.600e+012 0.000 13600.0 ch3o(+m)<=>ch2o+h(+m) 6.800e+013 0.000 26170.0 low/ 1.867e+025 -3.000 24307.0/ troe/ 9.000e-001 2.500e+003 1.300e+003 1.000e+099/ h2/ 2.00/ h2o/ 6.00/ co/ 1.50/ co2/ 2.00/ ch4/ 2.00/ c2h6/ 3.00/ ch3o+o2<=>ch2o+ho2 4.380e-019 9.500 -5501.0 ch2o+ch3o<=>ch3oh+hco 6.620e+011 0.000 2294.0 ch3+ch3oh<=>ch4+ch3o 1.440e+001 3.100 6935.0 ch3o+ch3<=>ch2o+ch4 1.200e+013 0.000 0.0 ch3o+h<=>ch2o+h2 2.000e+013 0.000 0.0 ch3o+ho2<=>ch2o+h2o2 3.010e+011 0.000 0.0 ch2o+h(+m)<=>ch2oh(+m) 5.400e+011 0.454 3600.0 low/ 1.270e+032 -4.820 6530.0/ troe/ 7.187e-001 1.030e+002 1.291e+003 4.160e+003/ h2/ 2.00/ h2o/ 6.00/ co/ 1.50/ co2/ 2.00/ ch4/ 2.00/ c2h6/ 3.00/ ch2oh+o2<=>ch2o+ho2 1.510e+015 -1.000 0.0 dup ch2oh+o2<=>ch2o+ho2 2.410e+014 0.000 5017.0 dup ch2oh+h<=>ch2o+h2 6.000e+012 0.000 0.0 ch2oh+ho2<=>ch2o+h2o2 1.200e+013 0.000 0.0 ch2oh+hco<=>ch2o+ch2o 1.800e+014 0.000 0.0 ch2oh+ch3o<=>ch2o+ch3oh 2.400e+013 0.000 0.0 ch3oh+hco<=>ch2oh+ch2o 9.630e+003 2.900 13110.0 oh+ch2oh<=>h2o+ch2o 2.400e+013 0.000 0.0 o+ch2oh<=>oh+ch2o 4.200e+013 0.000 0.0 ch2oh+ch2oh<=>ch2o+ch3oh 3.000e+012 0.000 0.0 ch2oh+ho2<=>hoch2o+oh 1.000e+013 0.000 0.0 ch2o+ho2<=>och2o2h 1.500e+011 0.000 11900.0 och2o2h<=>hoch2o2 3.000e+011 0.000 8600.0 hoch2o2+ho2<=>hoch2o2h+o2 3.500e+010 0.000 -3275.0 hoch2o+oh<=>hoch2o2h 1.000e+013 0.000 0.0 ch3oh(+m)<=>ch3+oh(+m) 2.084e+018 -0.615 92540.6 low/ 1.500e+043 -6.995 97992.2/ troe/ -4.748e-001 3.558e+004 1.116e+003 9.023e+003/ ch3oh(+m)<=>ch2(s)+h2o(+m) 3.121e+018 -1.017 91712.0 low/ 1.430e+047 -8.227 99417.1/ troe/ 2.545e+000 3.290e+003 4.732e+004 4.711e+004/ ch3oh(+m)<=>ch2oh+h(+m) 7.896e-003 5.038 84467.4 low/ 3.390e+042 -7.244 105230.3/ troe/ -7.391e+001 3.705e+004 4.150e+004 5.220e+003/ ch3oh+h<=>ch2oh+h2 3.070e+005 2.550 5440.0 ch3oh+h<=>ch3o+h2 1.990e+005 2.560 10300.0 ch3oh+o<=>ch2oh+oh 3.880e+005 2.500 3080.0 ch3oh+oh<=>ch2oh+h2o 3.080e+004 2.650 -806.7 ch3oh+oh<=>ch3o+h2o 1.500e+002 3.030 -763.0 ch3oh+o2<=>ch2oh+ho2 2.050e+013 0.000 44900.0 ch3oh+ho2<=>ch2oh+h2o2 1.080e+004 2.550 10530.0 ch3oh+ch3<=>ch2oh+ch4 3.190e+001 3.170 7172.0 ch3o+ch3oh<=>ch2oh+ch3oh 3.000e+011 0.000 4074.0 ch3o+ch3o<=>ch3oh+ch2o 6.030e+013 0.000 0.0 ch3+h(+m)<=>ch4(+m) 1.270e+016 -0.630 383.0 low/ 2.477e+033 -4.760 2440.0/ troe/ 7.830e-001 7.400e+001 2.941e+003 6.964e+003/ h2/ 2.00/ h2o/ 6.00/ ar/ 0.70/ co/ 1.50/ co2/ 2.00/ ch4/ 2.00/ c2h6/ 3.00/ he/ 0.70/ ch4+h<=>ch3+h2 6.140e+005 2.500 9587.0 ch4+oh<=>ch3+h2o 5.830e+004 2.600 2190.0 ch4+o<=>ch3+oh 1.020e+009 1.500 8600.0 ch4+ho2<=>ch3+h2o2 1.695e+001 3.740 21010.0 ch4+ch2<=>ch3+ch3 2.460e+006 2.000 8270.0 ch3+oh<=>ch2(s)+h2o 4.936e+014 -0.669 -445.8 plog/ 0.0100 4.936e+014 -0.669 -445.8/ plog/ 0.1000 1.207e+015 -0.778 -175.6/ plog/ 1.0000 5.282e+017 -1.518 1772.0/ plog/ 10.0000 4.788e+023 -3.155 7003.0/ plog/ 100.0000 8.433e+019 -1.962 8244.0/ ch3+oh<=>ch2o+h2 3.502e+005 1.441 -3244.0 plog/ 0.0100 3.502e+005 1.441 -3244.0/ plog/ 0.1000 8.854e+005 1.327 -2975.0/ plog/ 1.0000 1.650e+007 0.973 -2010.0/ plog/ 10.0000 5.374e+009 0.287 280.0/ plog/ 100.0000 9.494e+018 -2.199 9769.0/ ch3+oh<=>ch2oh+h 1.621e+010 0.965 3210.0 plog/ 0.0100 1.621e+010 0.965 3214.0/ plog/ 0.1000 1.807e+010 0.950 3247.0/ plog/ 1.0000 4.686e+010 0.833 3566.0/ plog/ 10.0000 1.525e+013 0.134 5641.0/ plog/ 100.0000 3.590e+014 -0.186 8601.0/ ch3+oh<=>h+ch3o 1.186e+009 1.016 11940.0 plog/ 0.0100 1.186e+009 1.016 11940.0/ plog/ 0.1000 1.188e+009 1.016 11940.0/ plog/ 1.0000 1.230e+009 1.011 11950.0/ plog/ 10.0000 1.798e+009 0.965 12060.0/ plog/ 100.0000 5.242e+010 0.551 13070.0/ ch3+oh<=>hcoh+h2 8.674e+008 0.787 -3046.0 plog/ 0.0100 8.674e+008 0.787 -3046.0/ plog/ 0.1000 3.115e+009 0.630 -2669.0/ plog/ 1.0000 1.557e+011 0.156 -1368.0/ plog/ 10.0000 1.704e+021 -2.641 6412.0/ plog/ 100.0000 7.250e+020 -2.402 9639.0/ hcoh+oh<=>hco+h2o 2.000e+013 0.000 0.0 hcoh+h<=>ch2o+h 2.000e+014 0.000 0.0 hcoh+o=>co2+h+h 5.000e+013 0.000 0.0 hcoh+o=>co+oh+h 3.000e+013 0.000 0.0 hcoh+o2=>co2+h+oh 5.000e+012 0.000 0.0 hcoh+o2<=>co2+h2o 3.000e+013 0.000 0.0 ch3+ho2<=>ch3o+oh 1.000e+012 0.269 -687.5 ch3+ho2<=>ch4+o2 1.160e+005 2.230 -3022.0 ch3+o<=>ch2o+h 5.540e+013 0.050 -136.0 ch3+o2<=>ch3o+o 7.546e+012 0.000 28320.0 ch3+o2<=>ch2o+oh 2.641e+000 3.283 8105.0 ch3+o2(+m)<=>ch3o2(+m) 7.812e+009 0.900 0.0 low/ 6.850e+024 -3.000 0.0/ troe/ 6.000e-001 1.000e+003 7.000e+001 1.700e+003/ ch3o2+ch2o<=>ch3o2h+hco 1.990e+012 0.000 11660.0 ch4+ch3o2<=>ch3+ch3o2h 9.600e-001 3.770 17810.0 ch3oh+ch3o2<=>ch2oh+ch3o2h 1.810e+012 0.000 13710.0 ch3o2+ch3<=>ch3o+ch3o 5.080e+012 0.000 -1411.0 ch3o2+ho2<=>ch3o2h+o2 2.470e+011 0.000 -1570.0 ch3o2+ch3o2=>ch2o+ch3oh+o2 3.110e+014 -1.610 -1051.0 ch3o2+ch3o2=>o2+ch3o+ch3o 1.400e+016 -1.610 1860.0 ch3o2+h<=>ch3o+oh 9.600e+013 0.000 0.0 ch3o2+o<=>ch3o+o2 3.600e+013 0.000 0.0 ch3o2+oh<=>ch3oh+o2 6.000e+013 0.000 0.0 ch3o2h<=>ch3o+oh 6.310e+014 0.000 42300.0 ch2(s)+n2<=>ch2+n2 1.500e+013 0.000 600.0 ch2(s)+ar<=>ch2+ar 9.000e+012 0.000 600.0 ch2(s)+h<=>ch+h2 3.000e+013 0.000 0.0 ch2(s)+o<=>co+h2 1.500e+013 0.000 0.0 ch2(s)+o<=>hco+h 1.500e+013 0.000 0.0 ch2(s)+oh<=>ch2o+h 3.000e+013 0.000 0.0 ch2(s)+h2<=>ch3+h 7.000e+013 0.000 0.0 ch2(s)+o2=>h+oh+co 2.800e+013 0.000 0.0 ch2(s)+o2<=>co+h2o 1.200e+013 0.000 0.0 ch2(s)+h2o<=>ch2+h2o 3.000e+013 0.000 0.0 ch2(s)+co<=>ch2+co 9.000e+012 0.000 0.0 ch2(s)+co2<=>ch2+co2 7.000e+012 0.000 0.0 ch2(s)+co2<=>ch2o+co 1.400e+013 0.000 0.0 ch2+h(+m)<=>ch3(+m) 2.500e+016 -0.800 0.0 low/ 3.200e+027 -3.140 1230.0/ troe/ 6.800e-001 7.800e+001 1.995e+003 5.590e+003/ h2/ 2.00/ h2o/ 6.00/ ar/ 0.70/ co/ 1.50/ co2/ 2.00/ ch4/ 2.00/ c2h6/ 3.00/ he/ 0.70/ ch2+o2<=>hco+oh 1.060e+013 0.000 1500.0 ch2+o2=>co2+h+h 2.640e+012 0.000 1500.0 ch2+o=>co+h+h 5.000e+013 0.000 0.0 ch2+h<=>ch+h2 1.000e+018 -1.560 0.0 dup ch2+oh<=>ch+h2o 1.130e+007 2.000 3000.0 ch+o2<=>hco+o 3.300e+013 0.000 0.0 c+oh<=>co+h 5.000e+013 0.000 0.0 c+o2<=>co+o 5.000e+013 0.000 0.0 ch+h<=>c+h2 1.100e+014 0.000 0.0 ch+o<=>co+h 5.700e+013 0.000 0.0 ch+oh<=>hco+h 3.000e+013 0.000 0.0 ch2+h<=>ch+h2 2.700e+011 0.670 25700.0 dup ch+h2o<=>h+ch2o 1.713e+013 0.000 -755.0 ch+co2<=>hco+co 1.700e+012 0.000 685.0 ch3+ch3(+m)<=>c2h6(+m) 2.277e+015 -0.690 174.9 low/ 8.054e+031 -3.750 981.6/ troe/ 0.000e+000 5.700e+002 1.000e+030 1.000e+030/ h2o/ 5.00/ co/ 2.00/ co2/ 3.00/ c2h5+h(+m)<=>c2h6(+m) 5.210e+017 -0.990 1580.0 low/ 1.990e+041 -7.080 6685.0/ troe/ 8.420e-001 1.250e+002 2.219e+003 6.882e+003/ h2/ 2.00/ h2o/ 6.00/ ar/ 0.70/ co/ 1.50/ co2/ 2.00/ ch4/ 2.00/ c2h6/ 3.00/ he/ 0.70/ c2h6+h<=>c2h5+h2 1.150e+008 1.900 7530.0 c2h6+o<=>c2h5+oh 3.550e+006 2.400 5830.0 c2h6+oh<=>c2h5+h2o 1.480e+007 1.900 950.0 c2h6+o2<=>c2h5+ho2 6.030e+013 0.000 51870.0 c2h6+ch3<=>c2h5+ch4 5.480e-001 4.000 8280.0 c2h6+ho2<=>c2h5+h2o2 3.460e+001 3.610 16920.0 c2h6+ch3o2<=>c2h5+ch3o2h 1.940e+001 3.640 17100.0 c2h6+ch3o<=>c2h5+ch3oh 2.410e+011 0.000 7090.0 c2h6+ch<=>c2h5+ch2 1.100e+014 0.000 -260.0 ch2(s)+c2h6<=>ch3+c2h5 1.200e+014 0.000 0.0 c2h4+h(+m)<=>c2h5(+m) 9.569e+008 1.463 1355.0 low/ 1.419e+039 -6.642 5769.0/ troe/ -5.690e-001 2.990e+002 -9.147e+003 1.524e+002/ h2/ 2.00/ h2o/ 6.00/ ch4/ 2.00/ co/ 1.50/ co2/ 2.00/ c2h6/ 3.00/ ar/ 0.70/ h2+ch3o2<=>h+ch3o2h 1.500e+014 0.000 26030.0 h2+c2h5o2<=>h+c2h5o2h 1.500e+014 0.000 26030.0 c2h4+c2h4<=>c2h5+c2h3 4.820e+014 0.000 71530.0 ch3+c2h5<=>ch4+c2h4 1.180e+004 2.450 -2921.0 ch3+ch3<=>h+c2h5 4.740e+012 0.105 10664.3 plog/ 0.0100 4.740e+012 0.105 10664.3/ plog/ 0.1000 2.570e+013 -0.096 11406.1/ plog/ 1.0000 3.100e+014 -0.362 13372.5/ plog/ 10.0000 2.150e+010 0.885 13532.5/ plog/ 100.0000 1.032e+002 3.230 11236.1/ c2h5+h<=>c2h4+h2 2.000e+012 0.000 0.0 c2h5+o<=>ch3cho+h 1.100e+014 0.000 0.0 c2h5+ho2<=>c2h5o+oh 1.100e+013 0.000 0.0 ch3o2+c2h5<=>ch3o+c2h5o 8.000e+012 0.000 -1000.0 c2h5o+o2<=>ch3cho+ho2 4.280e+010 0.000 1097.0 ch3+ch2o<=>c2h5o 3.000e+011 0.000 6336.0 ch3cho+h<=>c2h5o 4.610e+007 1.710 7090.0 c2h5o2+ch2o<=>c2h5o2h+hco 1.990e+012 0.000 11660.0 ch4+c2h5o2<=>ch3+c2h5o2h 1.810e+011 0.000 18480.0 ch3oh+c2h5o2<=>ch2oh+c2h5o2h 1.810e+012 0.000 13710.0 c2h5o2+ho2<=>c2h5o2h+o2 1.750e+010 0.000 -3275.0 c2h6+c2h5o2<=>c2h5+c2h5o2h 8.600e+000 3.760 17200.0 c2h5o2h<=>c2h5o+oh 6.310e+014 0.000 42300.0 c2h5+o2<=>c2h5o2 3.398e+053 -13.900 9279.0 plog/ 0.0400 3.398e+053 -13.900 9279.0/ plog/ 1.0000 9.362e+059 -15.280 14240.0/ plog/ 10.0000 1.262e+060 -14.910 16240.0/ c2h5+o2<=>c2h4o2h 2.103e+034 -9.010 5444.0 plog/ 0.0400 2.103e+034 -9.010 5444.0/ plog/ 1.0000 4.884e+033 -8.310 7710.0/ plog/ 10.0000 1.705e+045 -11.490 14590.0/ c2h5+o2<=>c2h4+ho2 2.094e+009 0.490 -391.4 dup plog/ 0.0400 2.094e+009 0.490 -391.4/ plog/ 1.0000 1.843e+007 1.130 -720.6/ plog/ 10.0000 7.561e+014 -1.010 4749.0/ c2h5+o2<=>c2h4+ho2 6.609e+000 3.510 14160.0 dup c2h5+o2<=>c2h4o1-2+oh 1.303e+003 1.930 -502.7 plog/ 0.0400 1.303e+003 1.930 -502.7/ plog/ 1.0000 2.438e+002 2.180 -62.5/ plog/ 10.0000 4.621e+009 0.150 5409.0/ c2h5+o2<=>ch3cho+oh 4.908e-006 4.760 254.3 plog/ 0.0400 4.908e-006 4.760 254.3/ plog/ 1.0000 6.803e-002 3.570 2643.0/ plog/ 10.0000 8.265e+002 2.410 5285.0/ c2h4o2h<=>c2h5o2 2.653e-016 6.960 2396.0 plog/ 0.0400 2.653e-016 6.960 2396.0/ plog/ 1.0000 1.064e+041 -10.100 26030.0/ plog/ 10.0000 1.203e+036 -8.130 27020.0/ c2h5o2<=>ch3cho+oh 1.237e+035 -9.420 36360.0 plog/ 0.0400 1.237e+035 -9.420 36360.0/ plog/ 1.0000 1.687e+036 -9.220 38700.0/ plog/ 10.0000 2.520e+041 -10.200 43710.0/ c2h5o2<=>c2h4+ho2 1.782e+032 -7.100 32840.0 plog/ 0.0400 1.782e+032 -7.100 32840.0/ plog/ 1.0000 2.701e+037 -8.470 35840.0/ plog/ 10.0000 1.980e+038 -8.460 37900.0/ c2h5o2<=>c2h4o1-2+oh 5.778e+045 -11.900 4112.0 plog/ 0.0400 5.778e+045 -11.900 4112.0/ plog/ 1.0000 1.916e+043 -10.750 42400.0/ plog/ 10.0000 3.965e+043 -10.460 45580.0/ c2h4o2h<=>c2h4o1-2+oh 8.959e+038 -9.400 20660.0 plog/ 0.0400 8.959e+038 -9.400 20660.0/ plog/ 1.0000 1.224e+037 -8.320 21460.0/ plog/ 10.0000 8.848e+030 -6.080 20660.0/ c2h4o2h<=>c2h4+ho2 3.918e+040 -10.200 22250.0 plog/ 0.0400 3.918e+040 -10.200 22250.0/ plog/ 1.0000 6.825e+040 -9.610 23840.0/ plog/ 10.0000 3.980e+034 -7.250 23250.0/ c2h4o2h<=>ch3cho+oh 5.819e+026 -7.970 20860.0 plog/ 0.0400 5.819e+026 -7.970 20860.0/ plog/ 1.0000 5.520e+034 -9.880 26230.0/ plog/ 10.0000 1.188e+034 -9.020 29210.0/ c2h4o1-2<=>ch3+hco 3.630e+013 0.000 57200.0 c2h4o1-2<=>ch3cho 7.407e+012 0.000 53800.0 c2h4o1-2+oh<=>c2h3o1-2+h2o 1.780e+013 0.000 3610.0 c2h4o1-2+h<=>c2h3o1-2+h2 8.000e+013 0.000 9680.0 c2h4o1-2+ho2<=>c2h3o1-2+h2o2 1.130e+013 0.000 30430.0 c2h4o1-2+ch3o2<=>c2h3o1-2+ch3o2h 1.130e+013 0.000 30430.0 c2h4o1-2+c2h5o2<=>c2h3o1-2+c2h5o2h 1.130e+013 0.000 30430.0 c2h4o1-2+ch3<=>c2h3o1-2+ch4 1.070e+012 0.000 11830.0 c2h4o1-2+ch3o<=>c2h3o1-2+ch3oh 1.200e+011 0.000 6750.0 c2h3o1-2<=>ch3co 8.500e+014 0.000 14000.0 c2h3o1-2<=>ch2cho 1.000e+014 0.000 14000.0 ch3cho(+m)<=>ch3+hco(+m) 2.450e+022 -1.740 86355.0 low/ 1.030e+059 -11.300 95912.5/ troe/ 2.490e-003 7.181e+002 6.089e+000 3.780e+003/ ch3cho(+m)<=>ch4+co(+m) 2.720e+021 -1.740 86355.0 low/ 1.144e+058 -11.300 95912.5/ troe/ 2.490e-003 7.181e+002 6.089e+000 3.780e+003/ ch3cho+h<=>ch3co+h2 1.310e+005 2.580 1220.0 ch3cho+h<=>ch2cho+h2 2.720e+003 3.100 5210.0 ch3cho+o<=>ch3co+oh 5.940e+012 0.000 1868.0 ch3cho+oh<=>ch3co+h2o 3.370e+012 0.000 -619.0 ch3cho+o2<=>ch3co+ho2 3.010e+013 0.000 39150.0 ch3cho+ch3<=>ch3co+ch4 7.080e-004 4.580 1966.0 ch3cho+ho2<=>ch3co+h2o2 3.010e+012 0.000 11920.0 ch3o2+ch3cho<=>ch3o2h+ch3co 3.010e+012 0.000 11920.0 ch3cho+ch3co3<=>ch3co+ch3co3h 3.010e+012 0.000 11920.0 ch3cho+oh<=>ch3+hocho 3.000e+015 -1.076 0.0 ch3cho+oh<=>ch2cho+h2o 1.720e+005 2.400 815.0 ch3co(+m)<=>ch3+co(+m) 1.070e+012 0.630 16900.0 low/ 5.650e+018 -0.970 14600.0/ troe/ 6.290e-001 8.730e+009 5.520e+000 7.600e+007/ ch3co+h<=>ch2co+h2 2.000e+013 0.000 0.0 ch3co+o<=>ch2co+oh 2.000e+013 0.000 0.0 ch3co+ch3<=>ch2co+ch4 5.000e+013 0.000 0.0 ch3co+o2<=>ch3co3 1.200e+011 0.000 -1100.0 ch3co3+ho2<=>ch3co3h+o2 1.750e+010 0.000 -3275.0 h2o2+ch3co3<=>ho2+ch3co3h 2.410e+012 0.000 9936.0 ch4+ch3co3<=>ch3+ch3co3h 1.810e+011 0.000 18480.0 ch2o+ch3co3<=>hco+ch3co3h 1.990e+012 0.000 11660.0 c2h6+ch3co3<=>c2h5+ch3co3h 1.700e+013 0.000 20460.0 ch3co3h<=>ch3co2+oh 5.010e+014 0.000 40150.0 ch3co2+m<=>ch3+co2+m 4.400e+015 0.000 10500.0 ch2cho(+m)<=>ch2co+h(+m) 1.430e+015 -0.150 45600.0 low/ 6.000e+029 -3.800 43423.9/ troe/ 9.850e-001 3.930e+002 9.800e+009 5.000e+009/ ch2cho(+m)<=>ch3+co(+m) 2.930e+012 0.290 40300.0 low/ 9.520e+033 -5.070 41300.0/ troe/ 7.130e-017 1.150e+003 4.990e+009 1.790e+009/ ch2cho+o2<=>o2ch2cho 1.580e+077 -21.900 19350.0 plog/ 0.0100 1.580e+077 -21.900 19350.0/ plog/ 0.1000 3.880e+069 -18.840 19240.0/ plog/ 1.0000 7.800e+059 -15.400 17650.0/ plog/ 10.0000 3.050e+050 -12.200 15630.0/ ch2cho+o2<=>ch2co+ho2 1.880e+005 2.370 23730.0 plog/ 0.0100 1.880e+005 2.370 23730.0/ plog/ 0.1000 1.880e+005 2.370 27370.0/ plog/ 1.0000 2.510e+005 2.330 23800.0/ plog/ 10.0000 7.050e+007 1.630 25290.0/ ch2cho+o2=>ch2o+co+oh 2.680e+017 -1.840 6530.0 plog/ 0.0100 2.680e+017 -1.840 6530.0/ plog/ 0.1000 1.520e+020 -2.580 8980.0/ plog/ 1.0000 1.650e+019 -2.220 10340.0/ plog/ 10.0000 8.953e+013 -0.600 10120.0/ ch2cho+o2<=>ho2ch2co 3.640e+065 -21.870 19020.0 plog/ 0.0100 3.640e+065 -21.870 19020.0/ plog/ 0.1000 3.640e+058 -19.000 19090.0/ plog/ 1.0000 6.650e+048 -15.550 17460.0/ plog/ 10.0000 4.800e+038 -12.140 14960.0/ o2ch2cho<=>ho2ch2co 8.270e+030 -6.650 24500.0 plog/ 0.0100 8.270e+030 -6.650 24500.0/ plog/ 0.1000 1.730e+026 -4.990 23760.0/ plog/ 1.0000 9.030e+019 -2.920 22170.0/ plog/ 10.0000 1.430e+016 -1.670 21210.0/ o2ch2cho<=>ch2co+ho2 2.050e+040 -13.310 52150.0 plog/ 0.0100 2.050e+040 -13.310 52150.0/ plog/ 0.1000 5.720e+045 -14.000 52200.0/ plog/ 1.0000 4.160e+055 -15.760 55080.0/ plog/ 10.0000 1.120e+061 -16.040 60010.0/ ho2ch2co=>co+ch2o+oh 2.360e+017 -2.950 8100.0 plog/ 0.0100 2.360e+017 -2.950 8100.0/ plog/ 0.1000 2.380e+018 -2.950 8100.0/ plog/ 1.0000 2.510e+019 -2.950 8110.0/ plog/ 10.0000 4.160e+020 -3.020 8240.0/ ho2ch2co<=>ch2co+ho2 1.120e+007 -3.760 21680.0 plog/ 0.0100 1.120e+007 -3.760 21680.0/ plog/ 0.1000 1.100e+008 -3.760 21680.0/ plog/ 1.0000 9.200e+008 -3.730 21630.0/ plog/ 10.0000 2.090e+009 -3.550 21220.0/ ch2+co(+m)<=>ch2co(+m) 8.100e+011 0.000 0.0 low/ 2.690e+033 -5.110 7095.0/ troe/ 5.907e-001 2.750e+002 1.226e+003 5.185e+003/ h2/ 2.00/ h2o/ 6.00/ ar/ 0.70/ co/ 1.50/ co2/ 2.00/ ch4/ 2.00/ c2h6/ 3.00/ he/ 0.70/ ch3co(+m)<=>ch2co+h(+m) 9.413e+007 1.917 44987.2 low/ 1.516e+051 -10.270 55390.0/ troe/ 6.009e-001 8.103e+009 6.677e+002 5.000e+009/ ch2co+h<=>hcco+h2 1.401e+015 -0.171 8783.2 ch2co+h<=>ch3+co 7.704e+013 -0.171 4183.2 ch2co+o<=>ch2+co2 1.750e+012 0.000 1350.0 ch2co+o<=>hcco+oh 1.000e+013 0.000 8000.0 ch2co+oh<=>hcco+h2o 1.000e+013 0.000 2000.0 ch2co+oh<=>ch2oh+co 2.000e+012 0.000 -1010.0 ch2co+ch3<=>c2h5+co 4.769e+004 2.312 9468.0 ch2(s)+ch2co<=>c2h4+co 1.600e+014 0.000 0.0 hcco+oh=>h2+co+co 1.000e+014 0.000 0.0 hcco+o=>h+co+co 8.000e+013 0.000 0.0 hcco+h<=>ch2(s)+co 1.000e+014 0.000 0.0 hcco+o2=>oh+co+co 1.910e+011 -0.020 1020.0 hcco+o2=>co2+co+h 4.780e+012 -0.142 1150.0 ch+co+m<=>hcco+m 7.570e+022 -1.900 0.0 ch+ch2o<=>h+ch2co 9.460e+013 0.000 -515.0 ch+hcco<=>co+c2h2 5.000e+013 0.000 0.0 c2h3+h(+m)<=>c2h4(+m) 6.080e+012 0.270 280.0 low/ 1.400e+030 -3.860 3320.0/ troe/ 7.820e-001 2.075e+002 2.663e+003 6.095e+003/ h2/ 2.00/ h2o/ 6.00/ ar/ 0.70/ co/ 1.50/ co2/ 2.00/ ch4/ 2.00/ c2h6/ 3.00/ he/ 0.70/ c2h4(+m)<=>h2+h2cc(+m) 8.000e+012 0.440 88770.0 low/ 7.000e+050 -9.310 99860.0/ troe/ 7.345e-001 1.800e+002 1.035e+003 5.417e+003/ h2/ 2.00/ h2o/ 6.00/ ch4/ 2.00/ co/ 1.50/ co2/ 2.00/ c2h6/ 3.00/ ar/ 0.70/ c2h4+h<=>c2h3+h2 5.070e+007 1.930 12950.0 c2h4+o<=>ch3+hco 7.453e+006 1.880 183.0 c2h4+o<=>ch2cho+h 6.098e+006 1.880 183.0 c2h4+oh<=>c2h3+h2o 2.230e+004 2.745 2215.5 c2h4+oh<=>ch3+ch2o 5.350e+000 2.920 -1732.7 plog/ 0.0100 5.350e+000 2.920 -1732.7/ plog/ 0.0250 3.190e+001 2.710 -1172.3/ plog/ 0.1000 5.550e+002 2.360 -180.8/ plog/ 1.0000 1.780e+005 1.680 2060.5/ plog/ 10.0000 2.370e+009 0.560 6006.7/ plog/ 100.0000 2.760e+013 -0.500 11455.1/ c2h4+oh<=>ch3cho+h 2.370e-007 5.300 -2050.6 plog/ 0.0100 2.370e-007 5.300 -2050.6/ plog/ 0.0250 8.730e-005 4.570 -618.0/ plog/ 0.1000 4.030e-001 3.540 1881.7/ plog/ 1.0000 2.380e-002 3.910 1722.7/ plog/ 10.0000 8.250e+008 1.010 10507.3/ plog/ 100.0000 6.800e+009 0.810 13867.3/ c2h4+oh<=>c2h3oh+h 1.040e+004 2.600 4121.0 plog/ 0.0100 1.040e+004 2.600 4121.0/ plog/ 0.0250 1.070e+004 2.600 4129.0/ plog/ 0.1000 1.520e+004 2.560 4238.3/ plog/ 1.0000 3.190e+005 2.190 5255.6/ plog/ 10.0000 1.940e+008 1.430 7828.8/ plog/ 100.0000 8.550e+010 0.750 11490.8/ c2h4+oh<=>pc2h4oh 1.740e+043 -10.461 7698.7 plog/ 0.0100 1.740e+043 -10.461 7698.7/ plog/ 0.0250 3.250e+037 -8.629 5214.7/ plog/ 0.1000 1.840e+035 -7.750 4908.9/ plog/ 1.0000 2.560e+036 -7.752 6946.1/ plog/ 10.0000 3.700e+033 -6.573 7605.9/ plog/ 100.0000 1.120e+026 -4.101 5757.0/ c2h3oh+o2<=>ch2cho+ho2 5.310e+011 0.210 39830.0 c2h3oh+o<=>ch2cho+oh 1.875e+006 1.900 -860.0 c2h3oh+oh<=>ch2cho+h2o 3.330e+009 1.100 540.5 c2h3oh+ch3<=>ch2cho+ch4 2.030e-008 5.900 1052.0 c2h3oh+ch3o2<=>ch2cho+ch3o2h 3.400e+003 2.500 8922.0 c2h3oh+h<=>ch2cho+h2 1.480e+003 3.077 7220.0 c2h3oh+h<=>c2h2oh+h2 2.470e+007 2.030 15200.0 c2h3oh+h<=>pc2h4oh 3.010e+008 1.577 3670.0 c2h3oh+ho2<=>ch3cho+ho2 1.490e+005 1.670 6810.0 c2h3oh<=>ch3cho 7.420e+046 -10.560 67420.0 plog/ 0.1000 7.420e+046 -10.560 67420.0/ plog/ 1.0000 4.420e+042 -9.090 67069.2/ plog/ 100.0000 2.900e+027 -4.350 61612.9/ c2h4+ch3<=>c2h3+ch4 6.620e+000 3.700 9500.0 c2h4+o2<=>c2h3+ho2 4.220e+013 0.000 57623.1 c2h4+ch3o<=>c2h3+ch3oh 1.200e+011 0.000 6750.0 c2h4+ch3o2<=>c2h3+ch3o2h 8.590e+000 3.754 27132.0 c2h4+c2h5o2<=>c2h3+c2h5o2h 8.590e+000 3.754 27132.0 c2h4+ch3co3<=>c2h3+ch3co3h 1.130e+013 0.000 30430.0 c2h4+ch3o2<=>c2h4o1-2+ch3o 2.820e+012 0.000 17110.0 c2h4+c2h5o2<=>c2h4o1-2+c2h5o 2.820e+012 0.000 17110.0 c2h4+ho2<=>c2h4o1-2+oh 5.575e+011 0.000 17190.0 ch+ch4<=>c2h4+h 6.000e+013 0.000 0.0 ch2(s)+ch3<=>c2h4+h 2.000e+013 0.000 0.0 c2h2+h(+m)<=>c2h3(+m) 1.710e+010 1.266 2709.0 low/ 6.346e+031 -4.664 3780.0/ troe/ 7.880e-001 -1.020e+004 1.000e-030/ h2/ 2.00/ h2o/ 6.00/ ar/ 0.70/ co/ 1.50/ co2/ 2.00/ ch4/ 2.00/ c2h6/ 3.00/ he/ 0.70/ c2h3+o2<=>ch2o+hco 1.700e+029 -5.312 6503.1 c2h3+o2<=>ch2cho+o 7.000e+014 -0.611 5262.4 c2h3+o2=>h+co+ch2o 5.190e+015 -1.260 3312.6 ch3+c2h3<=>ch4+c2h2 3.920e+011 0.000 0.0 c2h3+h<=>c2h2+h2 9.000e+013 0.000 0.0 c2h3+h<=>h2cc+h2 6.000e+013 0.000 0.0 c2h3+oh<=>c2h2+h2o 3.011e+013 0.000 0.0 c2h3+c2h3<=>c2h2+c2h4 9.600e+011 0.000 0.0 c2h+h(+m)<=>c2h2(+m) 1.000e+017 0.000 0.0 low/ 3.750e+033 -4.800 1900.0/ troe/ 6.460e-001 1.320e+002 1.315e+003 5.566e+003/ h2/ 2.00/ h2o/ 6.00/ ar/ 0.70/ co/ 1.50/ co2/ 2.00/ ch4/ 2.00/ c2h6/ 3.00/ he/ 0.70/ c2h+o<=>ch+co 5.000e+013 0.000 0.0 c2h+oh<=>h+hcco 2.000e+013 0.000 0.0 c2h+o2<=>hco+co 5.000e+013 0.000 1500.0 c2h+h2<=>h+c2h2 4.900e+005 2.500 560.0 c2h2(+m)<=>h2cc(+m) 8.000e+014 -0.520 50750.0 low/ 2.450e+015 -0.640 49700.0/ h2/ 2.00/ h2o/ 6.00/ ch4/ 2.00/ co/ 1.50/ co2/ 2.00/ c2h6/ 3.00/ c2h2/ 2.50/ c2h4/ 2.50/ c2h2+o<=>ch2+co 7.395e+008 1.280 2472.0 c2h2+o<=>hcco+h 2.958e+009 1.280 2472.0 c2h2+oh<=>c2h+h2o 2.632e+006 2.140 17060.0 c2h2+oh<=>hccoh+h 2.800e+005 2.280 12420.0 plog/ 0.0100 2.800e+005 2.280 12420.0/ plog/ 0.0250 7.467e+005 2.160 12550.0/ plog/ 0.1000 1.776e+006 2.040 12670.0/ plog/ 1.0000 2.415e+006 2.000 12710.0/ plog/ 10.0000 3.210e+006 1.970 12810.0/ plog/ 100.0000 7.347e+006 1.890 13600.0/ c2h2+oh<=>ch2co+h 1.578e+003 2.560 -844.5 plog/ 0.0100 1.578e+003 2.560 -844.5/ plog/ 0.0250 1.518e+004 2.280 -292.1/ plog/ 0.1000 3.017e+005 1.920 598.1/ plog/ 1.0000 7.528e+006 1.550 2106.0/ plog/ 10.0000 5.101e+006 1.650 3400.0/ plog/ 100.0000 1.457e+004 2.450 4477.0/ c2h2+oh<=>ch3+co 4.757e+005 1.680 -329.8 plog/ 0.0100 4.757e+005 1.680 -329.8/ plog/ 0.0250 4.372e+006 1.400 226.5/ plog/ 0.1000 7.648e+007 1.050 1115.0/ plog/ 1.0000 1.277e+009 0.730 2579.0/ plog/ 10.0000 4.312e+008 0.920 3736.0/ plog/ 100.0000 8.250e+005 1.770 4697.0/ c2h2+oh<=>c2h2oh 3.913e+032 -7.126 5824.0 plog/ 0.0100 3.913e+032 -7.126 5824.0/ plog/ 0.0250 1.067e+032 -6.847 5508.0/ plog/ 0.1000 1.646e+032 -6.717 5822.0/ plog/ 1.0000 1.387e+031 -6.087 6348.0/ plog/ 10.0000 2.892e+029 -5.288 7055.0/ plog/ 100.0000 1.367e+025 -3.754 6543.0/ c2h2+hco<=>c2h3+co 1.000e+007 2.000 6000.0 c2h2+ch2<=>c3h3+h 1.200e+013 0.000 6620.0 c2h2+ch2(s)<=>c3h3+h 2.000e+013 0.000 0.0 c2h2+hcco<=>c3h3+co 1.000e+011 0.000 3000.0 h2cc+h<=>c2h2+h 1.000e+014 0.000 0.0 h2cc+oh<=>ch2co+h 2.000e+013 0.000 0.0 h2cc+o2<=>hco+hco 1.000e+013 0.000 0.0 h+hccoh<=>h+ch2co 1.000e+013 0.000 0.0 c2h5oh<=>c2h4+h2o 3.410e+059 -14.200 83672.6 plog/ 0.0010 3.410e+059 -14.200 83672.6/ plog/ 0.0100 2.620e+057 -13.300 85262.2/ plog/ 0.1000 1.650e+052 -11.500 84745.6/ plog/ 1.0000 5.230e+043 -8.900 81506.7/ plog/ 10.0000 4.590e+032 -5.600 76062.4/ plog/ 100.0000 3.840e+020 -2.060 69465.5/ c2h5oh<=>ch3+ch2oh 1.200e+054 -12.900 100005.7 plog/ 0.0010 1.200e+054 -12.900 100005.7/ plog/ 0.0100 5.180e+059 -14.000 99906.4/ plog/ 0.1000 1.620e+066 -15.300 105390.5/ plog/ 1.0000 5.550e+064 -14.500 106183.0/ plog/ 10.0000 1.550e+058 -12.300 105768.0/ plog/ 100.0000 1.780e+047 -8.960 101058.8/ c2h5oh<=>c2h5+oh 8.100e+046 -11.300 111053.4 plog/ 0.0010 8.100e+046 -11.300 111053.4/ plog/ 0.0100 1.860e+056 -13.500 107238.4/ plog/ 0.1000 4.650e+063 -15.000 109622.8/ plog/ 1.0000 4.460e+065 -14.900 112345.0/ plog/ 10.0000 2.790e+061 -13.400 113080.2/ plog/ 100.0000 6.170e+051 -10.300 109940.7/ c2h5oh+o2<=>pc2h4oh+ho2 2.000e+013 0.000 52800.0 c2h5oh+o2<=>sc2h4oh+ho2 1.500e+013 0.000 50150.0 c2h5oh+h<=>sc2h4oh+h2 8.790e+004 2.680 2910.0 c2h5oh+h<=>pc2h4oh+h2 5.310e+004 2.810 7490.0 c2h5oh+h<=>c2h5o+h2 9.450e+002 3.140 8701.1 c2h5oh+oh<=>sc2h4oh+h2o 7.170e+004 2.540 -1534.0 c2h5oh+oh<=>pc2h4oh+h2o 5.700e+000 3.380 -2394.3 c2h5oh+oh<=>c2h5o+h2o 5.810e-003 4.280 -3560.0 c2h5oh+ho2<=>sc2h4oh+h2o2 3.500e-005 5.260 7475.1 c2h5oh+ho2<=>pc2h4oh+h2o2 3.986e-002 4.300 15333.0 c2h5oh+ho2<=>c2h5o+h2o2 6.470e-007 5.300 10533.1 c2h5oh+ch3o2<=>pc2h4oh+ch3o2h 1.230e+004 2.550 15750.0 c2h5oh+ch3o2<=>sc2h4oh+ch3o2h 8.200e+003 2.550 10750.0 c2h5oh+ch3o2<=>c2h5o+ch3o2h 2.500e+012 0.000 24000.0 c2h5oh+o<=>pc2h4oh+oh 9.690e+002 3.230 4658.0 c2h5oh+o<=>sc2h4oh+oh 1.450e+005 2.470 876.0 c2h5oh+o<=>c2h5o+oh 1.460e-003 4.730 1727.0 c2h5oh+ch3<=>pc2h4oh+ch4 3.300e+002 3.300 12290.0 c2h5oh+ch3<=>sc2h4oh+ch4 1.993e+001 3.370 7634.0 c2h5oh+ch3<=>c2h5o+ch4 2.035e+000 3.570 7721.0 c2h5oh+c2h5<=>pc2h4oh+c2h6 5.000e+010 0.000 13400.0 c2h5oh+c2h5<=>sc2h4oh+c2h6 5.000e+010 0.000 10400.0 sc2h4oh<=>ch3cho+h 5.690e+052 -13.380 45049.0 plog/ 0.0010 5.690e+052 -13.380 45049.0/ plog/ 0.0100 3.290e+056 -14.120 48129.0/ plog/ 0.1000 8.580e+057 -14.160 50743.0/ plog/ 1.0000 5.360e+055 -13.150 51886.0/ plog/ 10.0000 1.660e+048 -10.640 50297.0/ plog/ 20.0000 8.260e+044 -9.590 49218.0/ plog/ 50.0000 1.010e+040 -8.060 47439.0/ plog/ 100.0000 1.100e+036 -6.840 45899.0/ sc2h4oh<=>c2h3oh+h 5.400e+046 -11.630 44323.0 plog/ 0.0010 5.400e+046 -11.630 44323.0/ plog/ 0.0100 1.210e+051 -12.550 47240.0/ plog/ 0.1000 2.870e+054 -13.150 50702.0/ plog/ 1.0000 3.790e+053 -12.510 52560.0/ plog/ 10.0000 6.330e+046 -10.200 51441.0/ plog/ 20.0000 3.870e+043 -9.170 50440.0/ plog/ 50.0000 5.080e+038 -7.650 48713.0/ plog/ 100.0000 5.120e+034 -6.410 47182.0/ sc2h4oh<=>c2h5o 5.480e+045 -11.630 44328.0 plog/ 0.0010 5.480e+045 -11.630 44328.0/ plog/ 0.0100 2.540e+049 -12.370 46445.0/ plog/ 0.1000 1.650e+054 -13.400 50330.0/ plog/ 1.0000 1.810e+055 -13.310 53132.0/ plog/ 10.0000 4.580e+049 -11.320 52714.0/ plog/ 20.0000 4.110e+046 -10.330 51834.0/ plog/ 50.0000 6.680e+041 -8.830 50202.0/ plog/ 100.0000 6.540e+037 -7.580 48697.0/ sc2h4oh<=>pc2h4oh 2.650e+036 -8.860 51019.0 plog/ 0.0010 2.650e+036 -8.860 51019.0/ plog/ 0.0100 3.560e+037 -8.890 51114.0/ plog/ 0.1000 4.140e+039 -9.190 51912.0/ plog/ 1.0000 5.820e+044 -10.340 55296.0/ plog/ 10.0000 4.260e+048 -11.060 59458.0/ plog/ 20.0000 8.840e+047 -10.740 59901.0/ plog/ 50.0000 2.230e+045 -9.840 59604.0/ plog/ 100.0000 1.700e+042 -8.830 58737.0/ o2c2h4oh<=>pc2h4oh+o2 3.900e+016 -1.000 30000.0 o2c2h4oh=>oh+ch2o+ch2o 3.125e+009 0.000 18900.0 sc2h4oh+o2<=>ch3cho+ho2 5.260e+017 -1.638 869.0 plog/ 0.0100 5.260e+017 -1.637 838.0/ plog/ 0.1000 5.260e+017 -1.637 838.0/ plog/ 1.0000 5.280e+017 -1.638 839.0/ plog/ 10.0000 1.540e+018 -1.771 1120.0/ plog/ 100.0000 3.780e+020 -2.429 3090.0/ sc2h4oh+o2<=>c2h3oh+ho2 5.512e+003 2.495 -414.0 plog/ 0.0100 5.120e+002 2.496 -414.0/ plog/ 0.1000 5.330e+002 2.490 -402.0/ plog/ 1.0000 7.620e+002 2.446 -296.0/ plog/ 10.0000 8.920e+003 2.146 470.0/ plog/ 100.0000 4.380e+005 1.699 2330.0/ ch3coch3<=>ch3co+ch3 2.050e+058 -12.796 100030.1 plog/ 0.0100 2.050e+058 -12.796 100030.1/ plog/ 0.1000 3.300e+051 -10.574 98221.2/ plog/ 1.0000 1.310e+042 -7.657 94660.6/ plog/ 10.0000 2.160e+033 -4.989 90916.5/ plog/ 100.0000 9.400e+028 -3.669 89022.8/ ch3coch3+oh<=>ch3coch2+h2o 1.250e+005 2.483 445.0 ch3coch3+h<=>ch3coch2+h2 9.800e+005 2.430 5160.0 ch3coch3+o<=>ch3coch2+oh 5.130e+011 0.211 4890.0 ch3coch3+ch3<=>ch3coch2+ch4 3.960e+011 0.000 9784.0 ch3coch3+ch3o<=>ch3coch2+ch3oh 4.340e+011 0.000 6460.0 ch3coch3+o2<=>ch3coch2+ho2 6.030e+013 0.000 48500.0 ch3coch3+ho2<=>ch3coch2+h2o2 1.700e+013 0.000 20460.0 ch3coch3+ch3o2<=>ch3coch2+ch3o2h 1.700e+013 0.000 20460.0 ch2co+ch3<=>ch3coch2 1.760e+004 2.480 6130.0 ch3coch2+o2<=>ch3coch2o2 1.200e+011 0.000 -1100.0 ch3coch3+ch3coch2o2<=>ch3coch2+c3ket21 1.000e+011 0.000 5000.0 ch2o+ch3coch2o2<=>hco+c3ket21 1.288e+011 0.000 9000.0 ho2+ch3coch2o2<=>c3ket21+o2 1.000e+012 0.000 0.0 c2h3+hco<=>c2h3cho 1.810e+013 0.000 0.0 c2h3cho+h<=>c2h3co+h2 1.340e+013 0.000 3300.0 c2h3cho+o<=>c2h3co+oh 5.940e+012 0.000 1868.0 c2h3cho+oh<=>c2h3co+h2o 9.240e+006 1.500 -962.0 c2h3cho+o2<=>c2h3co+ho2 1.005e+013 0.000 40700.0 c2h3cho+ho2<=>c2h3co+h2o2 3.010e+012 0.000 11920.0 c2h3cho+ch3<=>c2h3co+ch4 2.608e+006 1.780 5911.0 c2h3cho+c2h3<=>c2h3co+c2h4 1.740e+012 0.000 8440.0 c2h3cho+ch3o<=>c2h3co+ch3oh 1.000e+012 0.000 3300.0 c2h3cho+ch3o2<=>c2h3co+ch3o2h 3.010e+012 0.000 11920.0 c2h3+co<=>c2h3co 1.510e+011 0.000 4810.0 c2h5+hco<=>c2h5cho 1.810e+013 0.000 0.0 c2h5cho+h<=>c2h5co+h2 4.000e+013 0.000 4200.0 c2h5cho+o<=>c2h5co+oh 5.000e+012 0.000 1790.0 c2h5cho+oh<=>c2h5co+h2o 2.690e+010 0.760 -340.0 c2h5cho+ch3<=>c2h5co+ch4 2.608e+006 1.780 5911.0 c2h5cho+ho2<=>c2h5co+h2o2 2.800e+012 0.000 13600.0 c2h5cho+ch3o<=>c2h5co+ch3oh 1.000e+012 0.000 3300.0 c2h5cho+ch3o2<=>c2h5co+ch3o2h 3.010e+012 0.000 11920.0 c2h5cho+c2h5<=>c2h5co+c2h6 1.000e+012 0.000 8000.0 c2h5cho+c2h5o<=>c2h5co+c2h5oh 6.026e+011 0.000 3300.0 c2h5cho+c2h5o2<=>c2h5co+c2h5o2h 3.010e+012 0.000 11920.0 c2h5cho+o2<=>c2h5co+ho2 1.005e+013 0.000 40700.0 c2h5cho+ch3co3<=>c2h5co+ch3co3h 3.010e+012 0.000 11920.0 c2h5cho+c2h3<=>c2h5co+c2h4 1.700e+012 0.000 8440.0 c2h5+co<=>c2h5co 1.510e+011 0.000 4810.0 ch3och3(+m)<=>ch3+ch3o(+m) 4.380e+021 -1.570 83890.0 low/ 7.520e+015 0.000 42790.0/ troe/ 4.540e-001 1.000e-030 2.510e+003/ ch3och3+oh<=>ch3och2+h2o 6.324e+006 2.000 -651.7 ch3och3+h<=>ch3och2+h2 7.721e+006 2.090 3384.0 ch3och3+o<=>ch3och2+oh 7.750e+008 1.360 2250.0 ch3och3+ho2<=>ch3och2+h2o2 8.670e+002 3.010 12090.0 ch3och3+ch3o2<=>ch3och2+ch3o2h 3.120e+002 3.120 13190.0 ch3och3+ch3<=>ch3och2+ch4 1.445e-006 5.730 5700.0 ch3och3+o2<=>ch3och2+ho2 4.100e+013 0.000 44910.0 ch3och3+ch3o<=>ch3och2+ch3oh 6.020e+011 0.000 4074.0 ch3och3+ch3och2o2<=>ch3och2+ch3och2o2h 5.000e+012 0.000 17690.0 ch3och3+o2cho<=>ch3och2+ho2cho 4.425e+004 2.600 13910.0 ch3och3+ocho<=>ch3och2+hocho 1.000e+013 0.000 17690.0 ch3och2<=>ch2o+ch3 1.600e+013 0.000 25500.0 ch3och2+ch3o<=>ch3och3+ch2o 2.410e+013 0.000 0.0 ch3och2+ch2o<=>ch3och3+hco 5.490e+003 2.800 5862.0 ch3och2+ch3cho<=>ch3och3+ch3co 1.260e+012 0.000 8499.0 ch3och2+o2<=>ch3och2o2 2.000e+012 0.000 0.0 ch3och2o2+ch2o<=>ch3och2o2h+hco 1.000e+012 0.000 11660.0 ch3och2o2+ch3cho<=>ch3och2o2h+ch3co 2.800e+012 0.000 13600.0 ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o 1.547e+023 -4.500 0.0 ch3och2o+oh<=>ch3och2o2h 2.000e+013 0.000 0.0 ch3o+ch2o<=>ch3och2o 1.000e+011 0.000 7960.0 ch3och2o+o2<=>ch3ocho+ho2 5.000e+010 0.000 500.0 ch3ocho+h<=>ch3och2o 1.000e+013 0.000 7838.0 ch3och2o2<=>ch2och2o2h 6.000e+010 0.000 21580.0 ch2och2o2h=>oh+ch2o+ch2o 1.500e+013 0.000 20760.0 ch2och2o2h+o2<=>o2ch2och2o2h 7.000e+011 0.000 0.0 o2ch2och2o2h<=>ho2ch2ocho+oh 4.000e+010 0.000 18580.0 ho2ch2ocho<=>och2ocho+oh 2.000e+016 0.000 40500.0 ch2o+ocho<=>och2ocho 1.250e+011 0.000 11900.0 och2ocho<=>hoch2oco 1.000e+011 0.000 14000.0 hoch2o+co<=>hoch2oco 1.500e+011 0.000 4800.0 ch2oh+co2<=>hoch2oco 1.500e+011 0.000 35720.0 ch2ocho+h<=>ch3ocho 1.000e+014 0.000 0.0 ch3oco+h<=>ch3ocho 1.000e+014 0.000 0.0 ch3ocho(+m)<=>ch3oh+co(+m) 1.000e+014 0.000 62500.0 low/ 6.143e+060 -12.070 75400.0/ troe/ 7.800e-001 8.280e+009 4.389e+002 6.700e+008/ ch3o+hco<=>ch3ocho 3.000e+013 0.000 0.0 ch3+ocho<=>ch3ocho 1.000e+013 0.000 0.0 ch3ocho+o2<=>ch3oco+ho2 1.000e+013 0.000 49700.0 ch3ocho+o2<=>ch2ocho+ho2 2.050e+013 0.000 52000.0 ch3ocho+oh<=>ch3oco+h2o 1.580e+007 1.800 934.0 ch3ocho+oh<=>ch2ocho+h2o 5.270e+009 0.970 1586.0 ch3ocho+ho2<=>ch3oco+h2o2 4.820e+003 2.600 13910.0 ch3ocho+ho2<=>ch2ocho+h2o2 2.380e+004 2.550 16490.0 ch3ocho+o<=>ch3oco+oh 2.755e+005 2.450 2830.0 ch3ocho+o<=>ch2ocho+oh 9.800e+005 2.430 4750.0 ch3ocho+h<=>ch3oco+h2 6.500e+005 2.400 4471.0 ch3ocho+h<=>ch2ocho+h2 6.650e+005 2.540 6756.0 ch3ocho+ch3<=>ch3oco+ch4 7.550e-001 3.460 5481.0 ch3ocho+ch3<=>ch2ocho+ch4 4.520e-001 3.650 7154.0 ch3ocho+ch3o<=>ch3oco+ch3oh 5.480e+011 0.000 5000.0 ch3ocho+ch3o<=>ch2ocho+ch3oh 2.170e+011 0.000 6458.0 ch3ocho+ch3o2<=>ch3oco+ch3o2h 4.820e+003 2.600 13910.0 ch3ocho+ch3o2<=>ch2ocho+ch3o2h 2.380e+004 2.550 16490.0 ch3ocho+hco<=>ch3oco+ch2o 5.400e+006 1.900 17010.0 ch3ocho+hco<=>ch2ocho+ch2o 1.025e+005 2.500 18430.0 ch3oco<=>ch2ocho 1.629e+012 -0.180 40670.0 ch3+co2<=>ch3oco 4.760e+007 1.540 34700.0 ch3o+co<=>ch3oco 1.550e+006 2.020 5730.0 ch2o+hco<=>ch2ocho 1.500e+011 0.000 11900.0 c3h8(+m)<=>ch3+c2h5(+m) 1.290e+037 -5.840 97380.0 low/ 5.640e+074 -15.740 98714.0/ troe/ 3.100e-001 5.000e+001 3.000e+003 9.000e+003/ h2/ 2.00/ h2o/ 6.00/ ar/ 0.70/ co/ 1.50/ co2/ 2.00/ ch4/ 2.00/ c2h6/ 3.00/ he/ 0.70/ nc3h7+h<=>c3h8 1.000e+014 0.000 0.0 ic3h7+h<=>c3h8 1.000e+014 0.000 0.0 c3h8+o2<=>ic3h7+ho2 2.000e+013 0.000 49640.0 c3h8+o2<=>nc3h7+ho2 6.000e+013 0.000 52290.0 h+c3h8<=>h2+ic3h7 1.300e+006 2.400 4471.0 h+c3h8<=>h2+nc3h7 3.490e+005 2.690 6450.0 c3h8+o<=>ic3h7+oh 5.490e+005 2.500 3140.0 c3h8+o<=>nc3h7+oh 3.710e+006 2.400 5505.0 c3h8+oh<=>nc3h7+h2o 1.054e+010 0.970 1586.0 c3h8+oh<=>ic3h7+h2o 4.670e+007 1.610 -35.0 c3h8+ho2<=>ic3h7+h2o2 6.320e+001 3.370 13720.0 c3h8+ho2<=>nc3h7+h2o2 4.080e+001 3.590 17160.0 ch3+c3h8<=>ch4+ic3h7 6.400e+004 2.170 7520.0 ch3+c3h8<=>ch4+nc3h7 9.040e-001 3.650 7154.0 ic3h7+c3h8<=>nc3h7+c3h8 3.000e+010 0.000 12900.0 c2h3+c3h8<=>c2h4+ic3h7 1.000e+011 0.000 10400.0 c2h3+c3h8<=>c2h4+nc3h7 1.000e+011 0.000 10400.0 c2h5+c3h8<=>c2h6+ic3h7 1.000e+011 0.000 10400.0 c2h5+c3h8<=>c2h6+nc3h7 1.000e+011 0.000 10400.0 c3h8+c3h5-a<=>nc3h7+c3h6 7.940e+011 0.000 20500.0 c3h8+c3h5-a<=>ic3h7+c3h6 7.940e+011 0.000 16200.0 c3h8+ch3o<=>nc3h7+ch3oh 3.000e+011 0.000 7000.0 c3h8+ch3o<=>ic3h7+ch3oh 3.000e+011 0.000 7000.0 ch3o2+c3h8<=>ch3o2h+nc3h7 1.386e+000 3.970 18280.0 ch3o2+c3h8<=>ch3o2h+ic3h7 1.019e+001 3.580 14810.0 c2h5o2+c3h8<=>c2h5o2h+nc3h7 1.386e+000 3.970 18280.0 c2h5o2+c3h8<=>c2h5o2h+ic3h7 1.019e+001 3.580 14810.0 nc3h7o2+c3h8<=>nc3h7o2h+nc3h7 1.700e+013 0.000 20460.0 nc3h7o2+c3h8<=>nc3h7o2h+ic3h7 2.000e+012 0.000 17000.0 ic3h7o2+c3h8<=>ic3h7o2h+nc3h7 1.700e+013 0.000 20460.0 ic3h7o2+c3h8<=>ic3h7o2h+ic3h7 2.000e+012 0.000 17000.0 c3h8+ch3co3<=>ic3h7+ch3co3h 2.000e+012 0.000 17000.0 c3h8+ch3co3<=>nc3h7+ch3co3h 1.700e+013 0.000 20460.0 c3h8+o2cho<=>nc3h7+ho2cho 5.520e+004 2.550 16480.0 c3h8+o2cho<=>ic3h7+ho2cho 1.475e+004 2.600 13910.0 h+c3h6<=>ic3h7 4.240e+011 0.510 1230.0 ic3h7+h<=>c2h5+ch3 2.000e+013 0.000 0.0 ic3h7+o2<=>c3h6+ho2 4.500e-019 0.000 5020.0 ic3h7+oh<=>c3h6+h2o 2.410e+013 0.000 0.0 ic3h7+o<=>ch3coch3+h 4.818e+013 0.000 0.0 ic3h7+o<=>ch3cho+ch3 4.818e+013 0.000 0.0 ch3+c2h4<=>nc3h7 1.760e+004 2.480 6130.0 h+c3h6<=>nc3h7 2.500e+011 0.510 2620.0 nc3h7+o2<=>c3h6+ho2 3.000e-019 0.000 3000.0 c2h5cho+nc3h7<=>c2h5co+c3h8 1.700e+012 0.000 8440.0 c2h5cho+ic3h7<=>c2h5co+c3h8 1.700e+012 0.000 8440.0 c2h5cho+c3h5-a<=>c2h5co+c3h6 1.700e+012 0.000 8440.0 c2h3+ch3(+m)<=>c3h6(+m) 2.500e+013 0.000 0.0 low/ 4.270e+058 -11.940 9769.8/ troe/ 1.750e-001 1.341e+003 6.000e+004 1.014e+004/ c3h5-a+h(+m)<=>c3h6(+m) 2.000e+014 0.000 0.0 low/ 1.330e+060 -12.000 5967.8/ troe/ 2.000e-002 1.097e+003 1.097e+003 6.860e+003/ h2/ 2.00/ h2o/ 6.00/ ch4/ 2.00/ co/ 1.50/ co2/ 2.00/ c2h6/ 3.00/ ar/ 0.70/ c3h6<=>c3h5-s+h 7.710e+069 -16.090 140000.0 c3h6<=>c3h5-t+h 5.620e+071 -16.580 139300.0 c3h6+o<=>c2h5+hco 1.580e+007 1.760 -1216.0 c3h6+o=>ch2co+ch3+h 2.500e+007 1.760 76.0 c3h6+o=>ch3chco+h+h 2.500e+007 1.760 76.0 c3h6+o<=>c3h5-a+oh 5.240e+011 0.700 5884.0 c3h6+o<=>c3h5-s+oh 1.200e+011 0.700 8959.0 c3h6+o<=>c3h5-t+oh 6.030e+010 0.700 7632.0 c3h6+oh<=>c3h5-a+h2o 1.970e+006 2.200 540.0 c3h6+oh<=>c3h5-s+h2o 2.110e+006 2.000 2778.0 c3h6+oh<=>c3h5-t+h2o 1.110e+006 2.000 1451.0 c3h6+ho2<=>c3h5-a+h2o2 2.700e+004 2.500 12340.0 c3h6+ho2<=>c3h5-s+h2o2 1.800e+004 2.500 27620.0 c3h6+ho2<=>c3h5-t+h2o2 9.000e+003 2.500 23590.0 c3h6+h<=>c3h5-a+h2 1.730e+005 2.500 2492.0 c3h6+h<=>c3h5-s+h2 8.040e+005 2.500 12280.0 c3h6+h<=>c3h5-t+h2 4.050e+005 2.500 9794.0 c3h6+h<=>c2h4+ch3 8.800e+016 -1.050 6461.0 plog/ 0.1000 8.800e+016 -1.050 6461.0/ plog/ 1.0000 8.000e+021 -2.390 11180.0/ plog/ 10.0000 3.300e+024 -3.040 15610.0/ c3h6+o2<=>c3h5-a+ho2 4.000e+012 0.000 39900.0 c3h6+o2<=>c3h5-s+ho2 2.000e+012 0.000 62900.0 c3h6+o2<=>c3h5-t+ho2 1.400e+012 0.000 60700.0 c3h6+ch3<=>c3h5-a+ch4 2.210e+000 3.500 5675.0 c3h6+ch3<=>c3h5-s+ch4 1.348e+000 3.500 12850.0 c3h6+ch3<=>c3h5-t+ch4 8.400e-001 3.500 11660.0 c3h6+c2h5<=>c3h5-a+c2h6 1.000e+011 0.000 9800.0 c3h6+ch3co3<=>c3h5-a+ch3co3h 3.240e+011 0.000 14900.0 c3h6+ch3o2<=>c3h5-a+ch3o2h 3.240e+011 0.000 14900.0 c3h6+ho2<=>c3h6o1-2+oh 1.290e+012 0.000 14900.0 c3h6+c2h5o2<=>c3h5-a+c2h5o2h 3.240e+011 0.000 14900.0 c3h6+nc3h7o2<=>c3h5-a+nc3h7o2h 3.240e+011 0.000 14900.0 c3h6+ic3h7o2<=>c3h5-a+ic3h7o2h 3.240e+011 0.000 14900.0 c3h6+oh<=>c3h6oh 9.930e+011 0.000 -960.0 c3h6oh+o2<=>hoc3h6o2 1.200e+011 0.000 -1100.0 hoc3h6o2=>ch3cho+ch2o+oh 1.250e+010 0.000 18900.0 c2h2+ch3<=>c3h5-a 8.200e+053 -13.320 33200.0 plog/ 0.1000 8.200e+053 -13.320 33200.0/ plog/ 1.0000 2.680e+053 -12.820 35730.0/ plog/ 2.0000 3.640e+052 -12.460 36127.0/ plog/ 5.0000 1.040e+051 -11.890 36476.0/ plog/ 10.0000 4.400e+049 -11.400 36700.0/ plog/ 100.0000 3.800e+044 -9.630 37600.0/ c3h4-a+h<=>c3h5-a 9.600e+061 -14.670 26000.0 plog/ 0.1000 9.600e+061 -14.670 26000.0/ plog/ 1.0000 1.520e+059 -13.540 26949.0/ plog/ 2.0000 3.780e+057 -12.980 26785.0/ plog/ 5.0000 7.340e+054 -12.090 26187.0/ plog/ 10.0000 2.400e+052 -11.300 25400.0/ plog/ 100.0000 6.900e+041 -8.060 21300.0/ c3h5-a+ho2<=>c3h5o+oh 7.000e+012 0.000 -1000.0 c3h5-a+ch3o2<=>c3h5o+ch3o 7.000e+012 0.000 -1000.0 c3h5-a+h<=>c3h4-a+h2 1.232e+003 3.035 2582.0 c3h5-a+o<=>c2h3cho+h 6.000e+013 0.000 0.0 c3h5-a+oh=>c2h3cho+h+h 5.300e+037 -6.710 29306.0 plog/ 0.1000 5.300e+037 -6.710 29306.0/ plog/ 1.0000 4.200e+032 -5.160 30126.0/ plog/ 10.0000 1.600e+020 -1.560 26330.0/ c3h5-a+oh<=>c3h4-a+h2o 6.000e+012 0.000 0.0 c3h5-a+ch3<=>c3h4-a+ch4 3.000e+012 -0.320 -131.0 c3h5-a+c2h5<=>c2h6+c3h4-a 4.000e+011 0.000 0.0 c3h5-a+c2h5<=>c2h4+c3h6 4.000e+011 0.000 0.0 c3h5-a+c2h3<=>c2h4+c3h4-a 1.000e+012 0.000 0.0 c3h5-a+c3h5-a<=>c3h4-a+c3h6 8.430e+010 0.000 -262.0 c3h5-a+o2<=>c3h4-a+ho2 4.990e+015 -1.400 22428.0 plog/ 1.0000 4.990e+015 -1.400 22428.0/ plog/ 10.0000 2.180e+021 -2.850 30755.0/ c3h5-a+o2<=>ch3co+ch2o 1.190e+015 -1.010 20128.0 plog/ 1.0000 1.190e+015 -1.010 20128.0/ plog/ 10.0000 7.140e+015 -1.210 21046.0/ c3h5-a+o2<=>c2h3cho+oh 1.820e+013 -0.410 22859.0 plog/ 1.0000 1.820e+013 -0.410 22859.0/ plog/ 10.0000 2.470e+013 -0.450 23017.0/ c3h5-a+hco<=>c3h6+co 6.000e+013 0.000 0.0 c2h3+ch3<=>c3h5-a+h 1.500e+024 -2.830 18618.0 c3h5-a<=>c3h5-t 3.900e+059 -15.420 75400.0 plog/ 0.1000 3.900e+059 -15.420 75400.0/ plog/ 1.0000 7.060e+056 -14.080 75868.0/ plog/ 2.0000 4.800e+055 -13.590 75949.0/ plog/ 5.0000 4.860e+053 -12.810 75883.0/ plog/ 10.0000 6.400e+051 -12.120 75700.0/ plog/ 100.0000 2.800e+043 -9.270 74000.0/ c3h5-a<=>c3h5-s 1.300e+055 -14.530 73800.0 plog/ 0.1000 1.300e+055 -14.530 73800.0/ plog/ 1.0000 5.000e+051 -13.020 73300.0/ plog/ 10.0000 9.700e+048 -11.730 73700.0/ plog/ 100.0000 4.860e+044 -9.840 73400.0/ c2h2+ch3<=>c3h5-s 1.400e+032 -7.140 10000.0 plog/ 0.1000 1.400e+032 -7.140 10000.0/ plog/ 1.0000 3.200e+035 -7.760 13300.0/ plog/ 10.0000 2.400e+038 -8.210 17100.0/ plog/ 100.0000 1.400e+039 -8.060 20200.0/ c3h5-s+o2<=>ch3cho+hco 1.000e+011 0.000 0.0 c3h5-s+h<=>c3h4-a+h2 3.333e+012 0.000 0.0 c3h5-s+ch3<=>c3h4-a+ch4 1.000e+011 0.000 0.0 c2h2+ch3<=>c3h5-t 6.800e+020 -4.160 18000.0 plog/ 0.1000 6.800e+020 -4.160 18000.0/ plog/ 1.0000 4.990e+022 -4.390 18850.0/ plog/ 2.0000 6.000e+023 -4.600 19571.0/ plog/ 5.0000 7.310e+025 -5.060 21150.0/ plog/ 10.0000 9.300e+027 -5.550 22900.0/ plog/ 100.0000 3.800e+036 -7.580 31300.0/ c3h4-a+h<=>c3h5-t 9.200e+038 -8.650 7000.0 plog/ 0.1000 9.200e+038 -8.650 7000.0/ plog/ 1.0000 9.460e+042 -9.430 11190.0/ plog/ 2.0000 8.470e+043 -9.590 12462.0/ plog/ 5.0000 6.980e+044 -9.700 14032.0/ plog/ 10.0000 1.500e+045 -9.690 15100.0/ plog/ 100.0000 1.800e+043 -8.780 16800.0/ c3h4-p+h<=>c3h5-t 4.600e+044 -10.210 10200.0 plog/ 0.1000 4.600e+044 -10.210 10200.0/ plog/ 1.0000 1.660e+047 -10.580 13690.0/ plog/ 2.0000 5.040e+047 -10.610 14707.0/ plog/ 5.0000 9.620e+047 -10.550 15910.0/ plog/ 10.0000 7.000e+047 -10.400 16600.0/ plog/ 100.0000 3.200e+044 -9.110 17400.0/ c3h5-s+h<=>c3h4-p+h2 3.340e+012 0.000 0.0 c3h5-s+o<=>c2h4+hco 6.000e+013 0.000 0.0 c3h5-s+oh=>c2h4+hco+h 5.000e+012 0.000 0.0 c3h5-s+ho2=>c2h4+hco+oh 2.000e+013 0.000 0.0 c3h5-s+hco<=>c3h6+co 9.000e+013 0.000 0.0 c3h5-s+ch3<=>c3h4-p+ch4 1.000e+011 0.000 0.0 c3h5-t<=>c3h5-s 1.600e+044 -12.160 52200.0 plog/ 0.1000 1.600e+044 -12.160 52200.0/ plog/ 1.0000 1.500e+048 -12.710 53900.0/ plog/ 10.0000 5.100e+052 -13.370 57200.0/ plog/ 100.0000 5.800e+051 -12.430 59200.0/ c3h4-a+h<=>c3h5-s 1.100e+030 -6.520 15200.0 plog/ 0.1000 1.100e+030 -6.520 15200.0/ plog/ 1.0000 5.400e+029 -6.090 16300.0/ plog/ 10.0000 2.600e+031 -6.230 18700.0/ plog/ 100.0000 3.200e+031 -5.880 21500.0/ c3h4-a+c3h4-a<=>c3h5-a+c3h3 5.000e+014 0.000 64746.7 c3h5-t+o2<=>c3h4-a+ho2 1.890e+030 -5.590 15540.0 c3h5-t+o2<=>ch3coch2+o 3.810e+017 -1.360 5580.0 c3h5-t+o2<=>ch3co+ch2o 1.000e+011 0.000 0.0 c3h5-t+h<=>c3h4-p+h2 3.340e+012 0.000 0.0 c3h5-t+ch3<=>c3h4-p+ch4 1.000e+011 0.000 0.0 c3h5-t+o<=>ch3+ch2co 6.000e+013 0.000 0.0 c3h5-t+oh=>ch3+ch2co+h 5.000e+012 0.000 0.0 c3h5-t+ho2=>ch3+ch2co+oh 2.000e+013 0.000 0.0 c3h5-t+hco<=>c3h6+co 9.000e+013 0.000 0.0 c3h4-p<=>c3h4-a 6.400e+061 -14.590 88200.0 plog/ 0.1000 6.400e+061 -14.590 88200.0/ plog/ 0.4000 5.810e+062 -14.630 91211.0/ plog/ 1.0000 5.150e+060 -13.930 91117.0/ plog/ 2.0000 7.640e+059 -13.590 91817.0/ plog/ 5.0000 3.120e+058 -13.070 92680.0/ plog/ 10.0000 1.900e+057 -12.620 93300.0/ plog/ 100.0000 1.400e+052 -10.860 95400.0/ c3h3+ho2<=>c3h4-a+o2 3.000e+011 0.000 0.0 c3h4-a+ho2=>ch2co+ch2+oh 4.000e+012 0.000 19000.0 c3h4-a+oh<=>ch2co+ch3 3.120e+012 0.000 -397.0 c3h4-a+oh<=>c3h3+h2o 5.300e+006 2.000 2000.0 c3h4-a+o<=>c2h4+co 2.000e+007 1.800 1000.0 c3h4-a+o<=>c2h2+ch2o 3.000e-003 4.610 -4243.0 c3h4-a+h<=>c3h3+h2 1.300e+006 2.000 5500.0 c3h4-a+ch3<=>c3h3+ch4 1.300e+012 0.000 7700.0 c3h4-a+c3h5-a<=>c3h3+c3h6 2.000e+011 0.000 7700.0 c3h4-a+c2h<=>c2h2+c3h3 1.000e+013 0.000 0.0 c3h4-p<=>cc3h4 3.400e+046 -10.970 68900.0 plog/ 0.1000 3.400e+046 -10.970 68900.0/ plog/ 0.4000 2.840e+045 -10.450 69284.0/ plog/ 1.0000 1.200e+044 -9.920 69250.0/ plog/ 2.0000 5.470e+042 -9.430 69089.0/ plog/ 5.0000 3.920e+040 -8.690 68706.0/ plog/ 10.0000 5.300e+038 -8.060 68300.0/ plog/ 100.0000 2.800e+031 -5.690 66400.0/ c3h4-p+h<=>c3h4-a+h 2.300e+015 -0.260 7600.0 plog/ 0.1000 2.300e+015 -0.260 7600.0/ plog/ 1.0000 6.270e+017 -0.910 10079.0/ plog/ 2.0000 1.500e+018 -1.000 10756.0/ plog/ 5.0000 1.930e+018 -1.010 11523.0/ plog/ 10.0000 3.100e+022 -2.180 14800.0/ plog/ 100.0000 6.400e+027 -3.580 21200.0/ c3h4-p+h<=>c3h5-s 1.000e+025 -5.000 1800.0 plog/ 0.1000 1.000e+025 -5.000 1800.0/ plog/ 1.0000 5.500e+028 -5.740 4300.0/ plog/ 10.0000 1.000e+034 -6.880 8900.0/ plog/ 100.0000 9.700e+037 -7.630 13800.0/ c3h4-p+h<=>c3h5-a 1.100e+060 -14.560 28100.0 plog/ 0.1000 1.100e+060 -14.560 28100.0/ plog/ 1.0000 4.910e+060 -14.370 31644.0/ plog/ 2.0000 3.040e+060 -14.190 32642.0/ plog/ 5.0000 9.020e+059 -13.890 33953.0/ plog/ 10.0000 2.200e+059 -13.610 34900.0/ plog/ 100.0000 1.600e+055 -12.070 37500.0/ c3h4-p+h<=>c3h3+h2 1.300e+006 2.000 5500.0 c3h4-p+c3h3<=>c3h4-a+c3h3 6.140e+006 1.740 10450.0 c3h4-p+o<=>hcco+ch3 7.300e+012 0.000 2250.0 c3h4-p+o<=>c2h4+co 1.000e+013 0.000 2250.0 c3h4-p+oh<=>c3h3+h2o 1.000e+006 2.000 100.0 c3h4-p+c2h<=>c2h2+c3h3 1.000e+013 0.000 0.0 c3h4-p+ch3<=>c3h3+ch4 1.800e+012 0.000 7700.0 c2h2+ch3<=>c3h4-p+h 4.500e+006 1.860 11600.0 plog/ 0.1000 4.500e+006 1.860 11600.0/ plog/ 1.0000 2.560e+009 1.100 13644.0/ plog/ 2.0000 2.070e+010 0.850 14415.0/ plog/ 5.0000 2.510e+011 0.560 15453.0/ plog/ 10.0000 1.100e+012 0.390 16200.0/ plog/ 100.0000 2.100e+012 0.370 18100.0/ cc3h4<=>c3h4-a 2.300e+039 -8.810 47800.0 plog/ 0.1000 2.300e+039 -8.810 47800.0/ plog/ 0.4000 7.590e+040 -9.070 48831.0/ plog/ 1.0000 4.890e+041 -9.170 49594.0/ plog/ 2.0000 8.810e+041 -9.150 50073.0/ plog/ 5.0000 4.330e+041 -8.930 50475.0/ plog/ 10.0000 7.200e+040 -8.600 50600.0/ plog/ 100.0000 1.600e+035 -6.640 49500.0/ c3h3+h<=>c3h4-p 1.500e+013 0.000 0.0 c3h3+h<=>c3h4-a 2.500e+012 0.000 0.0 c2h+ch3<=>c3h4-p 8.000e+013 0.000 0.0 c3h3+ho2<=>c3h4-p+o2 2.500e+012 0.000 0.0 c3h4-p+ho2=>c2h4+co+oh 3.000e+012 0.000 19000.0 c3h4-p+oh<=>ch2co+ch3 5.000e-004 4.500 -1000.0 c3h4-p+o<=>c2h3+hco 3.200e+012 0.000 2010.0 c3h4-p+o<=>c3h3+oh 7.650e+008 1.500 8600.0 c3h4-p+c2h3<=>c3h3+c2h4 1.000e+012 0.000 7700.0 c3h4-p+c3h5-a<=>c3h3+c3h6 1.000e+012 0.000 7700.0 c3h3+o<=>ch2o+c2h 2.000e+013 0.000 0.0 c3h3+o2<=>ch2co+hco 3.000e+010 0.000 2868.0 c3h3+ho2=>oh+co+c2h3 8.000e+011 0.000 0.0 c3h3+hco<=>c3h4-a+co 2.500e+013 0.000 0.0 c3h3+hco<=>c3h4-p+co 2.500e+013 0.000 0.0 c2h5+c2h<=>c3h3+ch3 1.810e+013 0.000 0.0 c3h4-a+ho2=>c2h4+co+oh 1.000e+012 0.000 14000.0 c3h4-a+ho2<=>c3h3+h2o2 3.000e+013 0.000 14000.0 c2h2+ch3<=>c3h4-a+h 2.400e+009 0.910 20700.0 plog/ 0.1000 2.400e+009 0.910 20700.0/ plog/ 1.0000 5.140e+009 0.860 22153.0/ plog/ 2.0000 1.330e+010 0.750 22811.0/ plog/ 5.0000 9.200e+010 0.540 23950.0/ plog/ 10.0000 5.100e+011 0.350 25000.0/ plog/ 100.0000 7.300e+012 0.110 28500.0/ ch3chco+oh<=>c2h5+co2 1.730e+012 0.000 -1010.0 ch3chco+oh<=>sc2h4oh+co 2.000e+012 0.000 -1010.0 ch3chco+h<=>c2h5+co 4.400e+012 0.000 1459.0 ch3chco+o<=>ch3cho+co 3.200e+012 0.000 -437.0 nc3h7+ho2<=>nc3h7o+oh 7.000e+012 0.000 -1000.0 ic3h7+ho2<=>ic3h7o+oh 7.000e+012 0.000 -1000.0 ch3o2+nc3h7<=>ch3o+nc3h7o 7.000e+012 0.000 -1000.0 ch3o2+ic3h7<=>ch3o+ic3h7o 7.000e+012 0.000 -1000.0 nc3h7+o2<=>nc3h7o2 4.520e+012 0.000 0.0 ic3h7+o2<=>ic3h7o2 7.540e+012 0.000 0.0 nc3h7o2+ch2o<=>nc3h7o2h+hco 5.600e+012 0.000 13600.0 nc3h7o2+ch3cho<=>nc3h7o2h+ch3co 2.800e+012 0.000 13600.0 ic3h7o2+ch2o<=>ic3h7o2h+hco 5.600e+012 0.000 13600.0 ic3h7o2+ch3cho<=>ic3h7o2h+ch3co 2.800e+012 0.000 13600.0 nc3h7o2+ho2<=>nc3h7o2h+o2 1.750e+010 0.000 -3275.0 ic3h7o2+ho2<=>ic3h7o2h+o2 1.750e+010 0.000 -3275.0 c2h4+nc3h7o2<=>c2h3+nc3h7o2h 1.130e+013 0.000 30430.0 c2h4+ic3h7o2<=>c2h3+ic3h7o2h 1.130e+013 0.000 30430.0 ch3oh+nc3h7o2<=>ch2oh+nc3h7o2h 6.300e+012 0.000 19360.0 ch3oh+ic3h7o2<=>ch2oh+ic3h7o2h 6.300e+012 0.000 19360.0 c2h3cho+nc3h7o2<=>c2h3co+nc3h7o2h 2.800e+012 0.000 13600.0 c2h3cho+ic3h7o2<=>c2h3co+ic3h7o2h 2.800e+012 0.000 13600.0 ch4+nc3h7o2<=>ch3+nc3h7o2h 1.120e+013 0.000 24640.0 ch4+ic3h7o2<=>ch3+ic3h7o2h 1.120e+013 0.000 24640.0 nc3h7o2+ch3o2=>nc3h7o+ch3o+o2 1.400e+016 -1.610 1860.0 ic3h7o2+ch3o2=>ic3h7o+ch3o+o2 1.400e+016 -1.610 1860.0 h2+nc3h7o2<=>h+nc3h7o2h 3.010e+013 0.000 26030.0 h2+ic3h7o2<=>h+ic3h7o2h 3.010e+013 0.000 26030.0 ic3h7o2+c2h6<=>ic3h7o2h+c2h5 1.700e+013 0.000 20460.0 nc3h7o2+c2h6<=>nc3h7o2h+c2h5 1.700e+013 0.000 20460.0 ic3h7o2+c2h5cho<=>ic3h7o2h+c2h5co 2.000e+011 0.000 9500.0 nc3h7o2+c2h5cho<=>nc3h7o2h+c2h5co 2.000e+011 0.000 9500.0 ic3h7o2+ch3co3=>ic3h7o+ch3co2+o2 1.400e+016 -1.610 1860.0 nc3h7o2+ch3co3=>nc3h7o+ch3co2+o2 1.400e+016 -1.610 1860.0 ic3h7o2+c2h5o2=>ic3h7o+c2h5o+o2 1.400e+016 -1.610 1860.0 nc3h7o2+c2h5o2=>nc3h7o+c2h5o+o2 1.400e+016 -1.610 1860.0 ic3h7o2+ic3h7o2=>o2+ic3h7o+ic3h7o 1.400e+016 -1.610 1860.0 nc3h7o2+nc3h7o2=>o2+nc3h7o+nc3h7o 1.400e+016 -1.610 1860.0 ic3h7o2+nc3h7o2=>ic3h7o+nc3h7o+o2 1.400e+016 -1.610 1860.0 ic3h7o2+ch3<=>ic3h7o+ch3o 7.000e+012 0.000 -1000.0 ic3h7o2+c2h5<=>ic3h7o+c2h5o 7.000e+012 0.000 -1000.0 ic3h7o2+ic3h7<=>ic3h7o+ic3h7o 7.000e+012 0.000 -1000.0 ic3h7o2+nc3h7<=>ic3h7o+nc3h7o 7.000e+012 0.000 -1000.0 ic3h7o2+c3h5-a<=>ic3h7o+c3h5o 7.000e+012 0.000 -1000.0 nc3h7o2+ch3<=>nc3h7o+ch3o 7.000e+012 0.000 -1000.0 nc3h7o2+c2h5<=>nc3h7o+c2h5o 7.000e+012 0.000 -1000.0 nc3h7o2+ic3h7<=>nc3h7o+ic3h7o 7.000e+012 0.000 -1000.0 nc3h7o2+nc3h7<=>nc3h7o+nc3h7o 7.000e+012 0.000 -1000.0 nc3h7o2+c3h5-a<=>nc3h7o+c3h5o 7.000e+012 0.000 -1000.0 nc3h7o2h<=>nc3h7o+oh 1.500e+016 0.000 42500.0 ic3h7o+oh<=>ic3h7o2h 1.000e+015 -0.800 0.0 c2h5+ch2o<=>nc3h7o 1.000e+011 0.000 3496.0 c2h5cho+h<=>nc3h7o 4.000e+012 0.000 6260.0 ch3+ch3cho<=>ic3h7o 1.000e+011 0.000 9256.0 ch3coch3+h<=>ic3h7o 2.000e+012 0.000 7270.0 ic3h7o+o2<=>ch3coch3+ho2 9.090e+009 0.000 390.0 nc3h7o2<=>c3h6ooh1-2 6.000e+011 0.000 26850.0 nc3h7o2<=>c3h6ooh1-3 1.125e+011 0.000 24400.0 ic3h7o2<=>c3h6ooh2-1 1.800e+012 0.000 29400.0 ic3h7o2<=>c3h6ooh2-2 1.230e+035 -6.960 48880.0 c3h6ooh1-2<=>c3h6o1-2+oh 6.000e+011 0.000 22000.0 c3h6ooh1-3<=>c3h6o1-3+oh 7.500e+010 0.000 15250.0 c3h6ooh2-1<=>c3h6o1-2+oh 6.000e+011 0.000 22000.0 c3h6+ho2<=>c3h6ooh1-2 1.000e+011 0.000 11000.0 c3h6+ho2<=>c3h6ooh2-1 1.000e+011 0.000 11750.0 c3h6ooh1-3=>oh+ch2o+c2h4 3.035e+015 -0.790 27400.0 c3h6ooh2-1<=>c2h3ooh+ch3 6.540e+027 -5.140 38320.0 c3h6ooh1-2=>c2h4+ch2o+oh 1.310e+033 -7.010 48120.0 c3h6ooh2-2<=>ch3coch3+oh 9.000e+014 0.000 1500.0 c3h6ooh1-2+o2<=>c3h6ooh1-2o2 5.000e+012 0.000 0.0 c3h6ooh1-3+o2<=>c3h6ooh1-3o2 4.520e+012 0.000 0.0 c3h6ooh2-1+o2<=>c3h6ooh2-1o2 4.520e+012 0.000 0.0 c3h6ooh1-2o2<=>c3ket12+oh 6.000e+011 0.000 26400.0 c3h6ooh1-3o2<=>c3ket13+oh 7.500e+010 0.000 21400.0 c3h6ooh2-1o2<=>c3ket21+oh 3.000e+011 0.000 23850.0 c3h6ooh2-1o2<=>c3h51-2,3ooh 1.125e+011 0.000 24400.0 c3h6ooh1-2o2<=>c3h51-2,3ooh 9.000e+011 0.000 29400.0 c3h51-2,3ooh<=>ac3h5ooh+ho2 2.560e+013 -0.490 17770.0 c3h6ooh1-3o2<=>c3h52-1,3ooh 6.000e+011 0.000 26850.0 c3h52-1,3ooh<=>ac3h5ooh+ho2 1.150e+014 -0.630 17250.0 c3ket12=>ch3cho+hco+oh 9.450e+015 0.000 43000.0 c3ket13=>ch2o+ch2cho+oh 1.000e+016 0.000 43000.0 c3ket21=>ch2o+ch3co+oh 1.000e+016 0.000 43000.0 c3h5o+oh<=>ac3h5ooh 2.000e+013 0.000 0.0 c3h5o<=>c2h3cho+h 1.000e+014 0.000 29100.0 c2h3+ch2o<=>c3h5o 1.500e+011 0.000 10600.0 c3h5o+o2<=>c2h3cho+ho2 1.000e+012 0.000 6000.0 c2h3ooh<=>ch2cho+oh 8.400e+014 0.000 43000.0 c3h6o1-2<=>c2h4+ch2o 6.000e+014 0.000 60000.0 c3h6o1-2+oh=>ch2o+c2h3+h2o 5.000e+012 0.000 0.0 c3h6o1-2+h=>ch2o+c2h3+h2 2.630e+007 2.000 5000.0 c3h6o1-2+o=>ch2o+c2h3+oh 8.430e+013 0.000 5200.0 c3h6o1-2+ho2=>ch2o+c2h3+h2o2 1.000e+013 0.000 15000.0 c3h6o1-2+ch3o2=>ch2o+c2h3+ch3o2h 1.000e+013 0.000 19000.0 c3h6o1-2+ch3=>ch2o+c2h3+ch4 2.000e+011 0.000 10000.0 c3h6o1-3<=>c2h4+ch2o 6.000e+014 0.000 60000.0 c3h6o1-3+oh=>ch2o+c2h3+h2o 5.000e+012 0.000 0.0 c3h6o1-3+o=>ch2o+c2h3+oh 8.430e+013 0.000 5200.0 c3h6o1-3+h=>ch2o+c2h3+h2 2.630e+007 2.000 5000.0 c3h6o1-3+ch3o2=>ch2o+c2h3+ch3o2h 1.000e+013 0.000 19000.0 c3h6o1-3+ho2=>ch2o+c2h3+h2o2 1.000e+013 0.000 15000.0 c3h6o1-3+ch3=>ch2o+c2h3+ch4 2.000e+011 0.000 10000.0 ic3h7o2<=>c3h6+ho2 1.196e+043 -9.430 41530.0 nc3h7o2<=>c3h6+ho2 4.308e+036 -7.500 39510.0 c4h10(+m)<=>c2h5+c2h5(+m) 1.355e+037 -6.036 92929.0 low/ 4.720e+018 0.000 49578.0/ troe/ 7.998e-002 1.000e-020 3.243e+004 4.858e+003/ c4h10(+m)<=>nc3h7+ch3(+m) 6.600e+052 -10.626 100330.0 low/ 5.340e+017 0.000 42959.0/ troe/ 9.502e-002 1.000e-020 5.348e+003 4.326e+003/ pc4h9+h<=>c4h10 3.610e+013 0.000 0.0 sc4h9+h<=>c4h10 3.610e+013 0.000 0.0 c4h10+o2<=>pc4h9+ho2 6.000e+013 0.000 52340.0 c4h10+o2<=>sc4h9+ho2 4.000e+013 0.000 49800.0 c4h10+c3h5-a<=>pc4h9+c3h6 7.940e+011 0.000 20500.0 c4h10+c3h5-a<=>sc4h9+c3h6 3.160e+011 0.000 16400.0 c4h10+c2h5<=>pc4h9+c2h6 1.580e+011 0.000 12300.0 c4h10+c2h5<=>sc4h9+c2h6 1.000e+011 0.000 10400.0 c4h10+c2h3<=>pc4h9+c2h4 1.000e+012 0.000 18000.0 c4h10+c2h3<=>sc4h9+c2h4 8.000e+011 0.000 16800.0 c4h10+ch3<=>pc4h9+ch4 9.040e-001 3.650 7154.0 c4h10+ch3<=>sc4h9+ch4 3.020e+000 3.460 5481.0 c4h10+h<=>pc4h9+h2 3.490e+005 2.690 6450.0 c4h10+h<=>sc4h9+h2 2.600e+006 2.400 4471.0 c4h10+oh<=>pc4h9+h2o 1.054e+010 0.970 1586.0 c4h10+oh<=>sc4h9+h2o 9.340e+007 1.610 -35.0 c4h10+o<=>pc4h9+oh 1.130e+014 0.000 7850.0 c4h10+o<=>sc4h9+oh 5.620e+013 0.000 5200.0 c4h10+ho2<=>pc4h9+h2o2 4.080e+001 3.590 17160.0 c4h10+ho2<=>sc4h9+h2o2 1.264e+002 3.370 13720.0 c4h10+ch3o<=>pc4h9+ch3oh 3.000e+011 0.000 7000.0 c4h10+ch3o<=>sc4h9+ch3oh 6.000e+011 0.000 7000.0 c4h10+c2h5o<=>pc4h9+c2h5oh 3.000e+011 0.000 7000.0 c4h10+c2h5o<=>sc4h9+c2h5oh 6.000e+011 0.000 7000.0 c4h10+pc4h9<=>sc4h9+c4h10 1.000e+011 0.000 10400.0 c4h10+ch3co3<=>pc4h9+ch3co3h 1.700e+013 0.000 20460.0 c4h10+ch3co3<=>sc4h9+ch3co3h 1.120e+013 0.000 17700.0 c4h10+o2cho<=>pc4h9+ho2cho 1.680e+013 0.000 20440.0 c4h10+o2cho<=>sc4h9+ho2cho 1.120e+013 0.000 17690.0 ch3o2+c4h10<=>ch3o2h+pc4h9 1.386e+000 3.970 18280.0 ch3o2+c4h10<=>ch3o2h+sc4h9 2.037e+001 3.580 14810.0 c2h5o2+c4h10<=>c2h5o2h+pc4h9 4.080e+001 3.590 17160.0 c2h5o2+c4h10<=>c2h5o2h+sc4h9 1.264e+002 3.370 13720.0 nc3h7o2+c4h10<=>nc3h7o2h+pc4h9 1.700e+013 0.000 20460.0 nc3h7o2+c4h10<=>nc3h7o2h+sc4h9 1.120e+013 0.000 17700.0 ic3h7o2+c4h10<=>ic3h7o2h+pc4h9 1.700e+013 0.000 20460.0 ic3h7o2+c4h10<=>ic3h7o2h+sc4h9 1.120e+013 0.000 17700.0 pc4h9o2+c3h8<=>pc4h9o2h+nc3h7 1.700e+013 0.000 20460.0 pc4h9o2+c3h8<=>pc4h9o2h+ic3h7 2.000e+012 0.000 17000.0 pc4h9o2+c4h10<=>pc4h9o2h+pc4h9 1.700e+013 0.000 20460.0 pc4h9o2+c4h10<=>pc4h9o2h+sc4h9 1.120e+013 0.000 17700.0 sc4h9o2+c3h8<=>sc4h9o2h+nc3h7 1.700e+013 0.000 20460.0 sc4h9o2+c3h8<=>sc4h9o2h+ic3h7 2.000e+012 0.000 17000.0 sc4h9o2+c4h10<=>sc4h9o2h+pc4h9 1.700e+013 0.000 20460.0 sc4h9o2+c4h10<=>sc4h9o2h+sc4h9 1.120e+013 0.000 17700.0 pc4h9<=>sc4h9 3.560e+010 0.880 37300.0 dup pc4h9<=>sc4h9 3.800e+010 0.670 36600.0 dup c2h5+c2h4<=>pc4h9 1.320e+004 2.480 6130.0 c3h6+ch3<=>sc4h9 1.760e+004 2.480 6130.0 c4h8-1+h<=>pc4h9 2.500e+011 0.510 2620.0 c4h8-2+h<=>sc4h9 2.500e+011 0.510 2620.0 c4h8-1+h<=>sc4h9 4.240e+011 0.510 1230.0 pc4h9+o2<=>c4h8-1+ho2 8.370e-001 3.590 11960.0 sc4h9+o2<=>c4h8-1+ho2 5.350e-001 3.710 9322.0 sc4h9+o2<=>c4h8-2+ho2 1.070e+000 3.710 9322.0 c2h3+c2h5<=>c4h8-1 9.000e+012 0.000 0.0 c3h5-a+ch3(+m)<=>c4h8-1(+m) 1.000e+014 -0.320 -262.3 low/ 3.910e+060 -12.810 6250.0/ troe/ 1.040e-001 1.606e+003 6.000e+004 6.118e+003/ h2/ 2.00/ h2o/ 6.00/ ch4/ 2.00/ co/ 1.50/ co2/ 2.00/ c2h6/ 3.00/ ar/ 0.70/ h+c4h71-3<=>c4h8-1 5.000e+013 0.000 0.0 c4h8-1+o2<=>c4h71-3+ho2 2.000e+013 0.000 37190.0 c4h8-1+o<=>c4h71-3+oh 1.750e+011 0.700 5884.0 c4h8-2+o<=>c4h71-3+oh 2.190e+011 0.810 7550.0 c4h8-1+h<=>c4h71-3+h2 1.730e+005 2.500 2492.0 c4h8-1+h<=>c4h71-4+h2 6.651e+005 2.540 6756.0 c4h8-1+oh<=>c4h71-1+h2o 9.000e+005 2.000 2500.0 c4h8-1+oh<=>c4h71-2+h2o 2.220e+006 2.000 1451.0 c4h8-1+oh<=>c4h71-3+h2o 3.120e+006 2.000 -298.0 c4h8-1+oh<=>c4h71-4+h2o 5.270e+009 0.970 1586.0 c4h8-1+ch3<=>c4h71-3+ch4 2.210e+000 3.500 5675.0 c4h8-1+ch3<=>c4h71-4+ch4 4.520e-001 3.650 7154.0 c4h8-1+ho2<=>c4h71-3+h2o2 2.700e+004 0.700 5884.0 c4h8-1+ho2<=>c4h71-4+h2o2 2.380e+003 2.550 16490.0 c4h8-1+ch3o2<=>c4h71-3+ch3o2h 2.700e+004 0.700 5884.0 c4h8-1+ch3o2<=>c4h71-4+ch3o2h 2.380e+003 2.550 16490.0 c4h8-1+ch3o<=>c4h71-3+ch3oh 4.000e+001 2.900 8609.0 c4h8-1+ch3o<=>c4h71-4+ch3oh 2.170e+011 0.000 6458.0 c4h8-1+ch3co3<=>c4h71-3+ch3co3h 1.000e+011 0.000 8000.0 c4h8-1+c3h5-a<=>c4h71-3+c3h6 7.900e+010 0.000 12400.0 c4h71-3+c4h71-3<=>c4h8-1+c4h6 1.600e+012 0.000 0.0 c4h8-1+c2h5o2<=>c4h71-3+c2h5o2h 1.400e+012 0.000 14900.0 c4h8-1+nc3h7o2<=>c4h71-3+nc3h7o2h 1.400e+012 0.000 14900.0 c4h8-1+ic3h7o2<=>c4h71-3+ic3h7o2h 1.400e+012 0.000 14900.0 c4h8-1+pc4h9o2<=>c4h71-3+pc4h9o2h 1.400e+012 0.000 14900.0 c4h8-1+sc4h9o2<=>c4h71-3+sc4h9o2h 1.400e+012 0.000 14900.0 c4h8-1+ch3o2<=>c4h8o1-2+ch3o 1.000e+012 0.000 14340.0 h+c4h71-3<=>c4h8-2 5.000e+013 0.000 0.0 c4h8-2+o2<=>c4h71-3+ho2 4.000e+013 0.000 39390.0 c4h8-2+h<=>c4h71-3+h2 4.440e+004 2.810 4414.0 c4h8-2+oh<=>c4h71-3+h2o 5.100e+008 1.400 1250.0 c4h8-2+ch3<=>c4h71-3+ch4 7.140e+000 3.570 7642.0 c4h8-2+ho2<=>c4h71-3+h2o2 5.940e+004 2.570 16140.0 c4h8-2+ch3o2<=>c4h71-3+ch3o2h 5.940e+004 2.570 16140.0 c4h8-2+ch3o<=>c4h71-3+ch3oh 1.800e+001 2.950 11990.0 c4h8-2+c2h5o2<=>c4h71-3+c2h5o2h 3.200e+012 0.000 14900.0 c4h8-2+nc3h7o2<=>c4h71-3+nc3h7o2h 3.200e+012 0.000 14900.0 c4h8-2+ic3h7o2<=>c4h71-3+ic3h7o2h 3.200e+012 0.000 14900.0 c4h8-2+pc4h9o2<=>c4h71-3+pc4h9o2h 3.200e+012 0.000 14900.0 c4h8-2+sc4h9o2<=>c4h71-3+sc4h9o2h 3.200e+012 0.000 14900.0 c4h8-1+ho2<=>c4h8o1-2+oh 1.000e+012 0.000 14340.0 c4h8-2+ho2<=>c4h8o2-3+oh 5.620e+011 0.000 12310.0 c4h8-2+ch3o2<=>c4h8o2-3+ch3o 5.620e+011 0.000 12310.0 c4h8-1+oh<=>pc4h8oh 4.750e+012 0.000 -782.0 c4h8-2+oh<=>sc4h8oh 4.750e+012 0.000 -782.0 pc4h8oh+o2<=>c4h8oh-1o2 2.000e+012 0.000 0.0 sc4h8oh+o2<=>c4h8oh-2o2 2.000e+012 0.000 0.0 c4h8oh-1o2=>c2h5cho+ch2o+oh 1.000e+016 0.000 25000.0 c4h8oh-2o2=>oh+ch3cho+ch3cho 1.000e+016 0.000 25000.0 c2h2+c2h5<=>c4h71-1 2.000e+011 0.000 7800.0 c3h4-a+ch3<=>c4h71-2 2.000e+011 0.000 7800.0 c2h4+c2h3<=>c4h71-4 2.000e+011 0.000 7800.0 c3h4-p+ch3<=>c4h72-2 1.000e+011 0.000 7800.0 c4h6+h<=>c4h71-3 4.000e+013 0.000 1300.0 c4h71-3+c2h5<=>c4h8-1+c2h4 2.590e+012 0.000 -131.0 c4h71-3+ch3o<=>c4h8-1+ch2o 2.410e+013 0.000 0.0 c4h71-3+o<=>c2h3cho+ch3 6.030e+013 0.000 0.0 c4h71-3+ho2<=>c4h7o+oh 9.640e+012 0.000 0.0 c4h71-3+ch3o2<=>c4h7o+ch3o 9.640e+012 0.000 0.0 c3h5-a+c4h71-3<=>c3h6+c4h6 6.310e+012 0.000 0.0 c4h71-3+o2<=>c4h6+ho2 1.000e+009 0.000 0.0 h+c4h71-3<=>c4h6+h2 3.160e+013 0.000 0.0 c2h5+c4h71-3<=>c4h6+c2h6 3.980e+012 0.000 0.0 c2h3+c4h71-3<=>c2h4+c4h6 3.980e+012 0.000 0.0 c4h71-3+c2h5o2<=>c4h7o+c2h5o 3.800e+012 0.000 -1200.0 ic3h7o2+c4h71-3<=>ic3h7o+c4h7o 3.800e+012 0.000 -1200.0 nc3h7o2+c4h71-3<=>nc3h7o+c4h7o 3.800e+012 0.000 -1200.0 c4h7o<=>ch3cho+c2h3 7.940e+014 0.000 19000.0 c4h7o<=>c2h3cho+ch3 7.940e+014 0.000 19000.0 c4h6<=>c4h5-i+h 5.700e+036 -6.270 112353.0 c4h6<=>c4h5-n+h 5.300e+044 -8.620 123608.0 c4h6<=>c4h4+h2 2.500e+015 0.000 94700.0 c4h6+h<=>c4h5-n+h2 1.330e+006 2.530 12240.0 c4h6+h<=>c4h5-i+h2 6.650e+005 2.530 9240.0 c4h6+h<=>c2h4+c2h3 1.460e+030 -4.340 21647.0 plog/ 1.0000 1.460e+030 -4.340 21647.0/ plog/ 10.0000 5.450e+030 -4.510 21877.0/ c4h6+h<=>c3h4-p+ch3 2.000e+012 0.000 7000.0 c4h6+h<=>c3h4-a+ch3 2.000e+012 0.000 7000.0 c4h6+o<=>c4h5-n+oh 7.500e+006 1.900 3740.0 c4h6+o<=>c4h5-i+oh 7.500e+006 1.900 3740.0 c4h6+o<=>c2h2+c2h4o1-2 1.000e+008 1.450 -860.0 c4h6+o<=>ch3chchco+h 5.000e+007 1.450 -860.0 c4h6+o<=>ch2chchcho+h 4.500e+008 1.450 -860.0 c4h6+oh<=>c4h5-n+h2o 6.200e+006 2.000 3430.0 c4h6+oh<=>c4h5-i+h2o 3.100e+006 2.000 430.0 c4h6+ho2<=>c4h6o25+oh 1.200e+012 0.000 14000.0 c4h6+ho2<=>c2h3choch2+oh 4.800e+012 0.000 14000.0 c4h6+ch3<=>c4h5-n+ch4 2.000e+014 0.000 22800.0 c4h6+ch3<=>c4h5-i+ch4 1.000e+014 0.000 19800.0 c4h6+c2h3<=>c4h5-n+c2h4 5.000e+013 0.000 22800.0 c4h6+c2h3<=>c4h5-i+c2h4 2.500e+013 0.000 19800.0 c4h6+c3h3<=>c4h5-n+c3h4-a 1.000e+013 0.000 22500.0 c4h6+c3h3<=>c4h5-i+c3h4-a 5.000e+012 0.000 19500.0 c4h6+c3h5-a<=>c4h5-n+c3h6 1.000e+013 0.000 22500.0 c4h6+c3h5-a<=>c4h5-i+c3h6 5.000e+012 0.000 19500.0 c4h71-4<=>c4h6+h 2.480e+053 -12.300 52000.0 plog/ 1.0000 2.480e+053 -12.300 52000.0/ plog/ 10.0000 1.850e+048 -10.500 51770.0/ c2h3+c2h2<=>c4h4+h 7.200e+013 -0.480 6100.0 plog/ 0.0132 7.200e+013 -0.480 6100.0/ plog/ 0.0263 5.000e+014 -0.710 6700.0/ plog/ 0.1200 4.600e+016 -1.250 8400.0/ plog/ 1.0000 2.000e+018 -1.680 10600.0/ plog/ 10.0000 4.900e+016 -1.130 11800.0/ c2h3+c2h2<=>c4h5-n 1.100e+031 -7.140 5600.0 plog/ 0.0132 1.100e+031 -7.140 5600.0/ plog/ 0.0263 1.100e+032 -7.330 6200.0/ plog/ 0.1200 2.400e+031 -6.950 5600.0/ plog/ 1.0000 9.300e+038 -8.760 12000.0/ plog/ 10.0000 8.100e+037 -8.090 13400.0/ c2h3+c2h2<=>c4h5-i 5.000e+034 -8.420 7900.0 plog/ 0.0132 5.000e+034 -8.420 7900.0/ plog/ 0.0263 2.100e+036 -8.780 9100.0/ plog/ 0.1200 1.000e+037 -8.770 9800.0/ plog/ 1.0000 1.600e+046 -10.980 18600.0/ plog/ 10.0000 5.100e+053 -12.640 28800.0/ c2h3+c2h3<=>c4h6 7.000e+057 -13.820 17629.0 plog/ 0.0263 7.000e+057 -13.820 17629.0/ plog/ 0.1200 1.500e+052 -11.970 16056.0/ plog/ 1.0000 1.500e+042 -8.840 12483.0/ c2h3+c2h3<=>c4h5-i+h 1.500e+030 -4.950 12958.0 plog/ 0.0263 1.500e+030 -4.950 12958.0/ plog/ 0.1200 7.200e+028 -4.490 14273.0/ plog/ 1.0000 1.200e+022 -2.440 13654.0/ c2h3+c2h3<=>c4h5-n+h 1.100e+024 -3.280 12395.0 plog/ 0.0263 1.100e+024 -3.280 12395.0/ plog/ 0.1200 4.600e+024 -3.380 14650.0/ plog/ 1.0000 2.400e+020 -2.040 15361.0/ c4h5-n<=>c4h5-i 2.400e+060 -16.080 47500.0 plog/ 0.0132 2.400e+060 -16.080 47500.0/ plog/ 0.0263 1.300e+062 -16.380 49600.0/ plog/ 0.1200 4.900e+066 -17.260 55400.0/ plog/ 1.0000 1.500e+067 -16.890 59100.0/ plog/ 10.0000 2.000e+060 -14.460 58600.0/ c4h5-n+h<=>c4h5-i+h 3.100e+026 -3.350 17423.0 c4h5-n+h<=>c4h4+h2 1.500e+013 0.000 0.0 c4h5-n+oh<=>c4h4+h2o 2.000e+012 0.000 0.0 c4h5-n+hco<=>c4h6+co 5.000e+012 0.000 0.0 c4h5-n+ho2=>c2h3+ch2co+oh 6.600e+012 0.000 0.0 c4h5-n+h2o2<=>c4h6+ho2 1.210e+010 0.000 -596.0 c4h5-n+ho2<=>c4h6+o2 6.000e+011 0.000 0.0 c4h5-n+o2<=>ch2chchcho+o 3.000e+011 0.290 11.0 c4h5-n+o2<=>hco+c2h3cho 9.200e+016 -1.390 1010.0 c4h5-i+h<=>c4h4+h2 3.000e+013 0.000 0.0 c4h5-i+h<=>c3h3+ch3 2.000e+013 0.000 2000.0 c4h5-i+oh<=>c4h4+h2o 4.000e+012 0.000 0.0 c4h5-i+hco<=>c4h6+co 5.000e+012 0.000 0.0 c4h5-i+ho2<=>c4h6+o2 6.000e+011 0.000 0.0 c4h5-i+ho2=>c2h3+ch2co+oh 6.600e+012 0.000 0.0 c4h5-i+h2o2<=>c4h6+ho2 1.210e+010 0.000 -596.0 c4h5-i+o2<=>ch2co+ch2cho 2.160e+010 0.000 2500.0 c4h5-2<=>c4h5-i 1.500e+067 -16.890 59100.0 c4h5-2+h<=>c4h5-i+h 3.100e+026 -3.350 17423.0 c4h5-2+ho2=>oh+c2h2+ch3co 8.000e+011 0.000 0.0 c4h5-2+o2<=>ch3co+ch2co 2.160e+010 0.000 2500.0 c4h612<=>c4h5-i+h 4.200e+015 0.000 92600.0 c4h612+h<=>c4h6+h 2.000e+013 0.000 4000.0 c4h612+h<=>c4h5-i+h2 1.700e+005 2.500 2490.0 c4h612+h<=>c3h4-a+ch3 2.000e+013 0.000 2000.0 c4h612+h<=>c3h4-p+ch3 2.000e+013 0.000 2000.0 c4h612+ch3<=>c4h5-i+ch4 7.000e+013 0.000 18500.0 c4h612+o<=>ch2co+c2h4 1.200e+008 1.650 327.0 c4h612+o<=>c4h5-i+oh 1.800e+011 0.700 5880.0 c4h612+oh<=>c4h5-i+h2o 3.100e+006 2.000 -298.0 c4h612<=>c4h6 3.000e+013 0.000 65000.0 c4h6-2<=>c4h6 3.000e+013 0.000 65000.0 c4h6-2<=>c4h612 3.000e+013 0.000 67000.0 c4h6-2+h<=>c4h612+h 2.000e+013 0.000 4000.0 c4h6-2+h<=>c4h5-2+h2 3.400e+005 2.500 2490.0 c4h6-2+h<=>ch3+c3h4-p 2.600e+005 2.500 1000.0 c4h6-2<=>h+c4h5-2 5.000e+015 0.000 87300.0 c4h6-2+ch3<=>c4h5-2+ch4 1.400e+014 0.000 18500.0 c2h3choch2<=>c4h6o23 2.000e+014 0.000 50600.0 c4h6o23<=>ch3chchcho 1.950e+013 0.000 49400.0 c4h6o23<=>c2h4+ch2co 5.750e+015 0.000 69300.0 c4h6o23<=>c2h2+c2h4o1-2 1.000e+016 0.000 75800.0 c4h6o25<=>c4h4o+h2 5.300e+012 0.000 48500.0 c4h4o<=>co+c3h4-p 1.780e+015 0.000 77500.0 c4h4o<=>c2h2+ch2co 5.010e+014 0.000 77500.0 ch3chchcho<=>c3h6+co 3.900e+014 0.000 69000.0 ch3chchcho+h<=>ch2chchcho+h2 1.700e+005 2.500 2490.0 ch3chchcho+h<=>ch3chchco+h2 1.000e+005 2.500 2490.0 ch3chchcho+h<=>ch3+c2h3cho 4.000e+021 -2.390 11180.0 ch3chchcho+h<=>c3h6+hco 4.000e+021 -2.390 11180.0 ch3chchcho+ch3<=>ch2chchcho+ch4 2.100e+000 3.500 5675.0 ch3chchcho+ch3<=>ch3chchco+ch4 1.100e+000 3.500 5675.0 ch3chchcho+c2h3<=>ch2chchcho+c2h4 2.210e+000 3.500 4682.0 ch3chchcho+c2h3<=>ch3chchco+c2h4 1.110e+000 3.500 4682.0 ch3chchco<=>c3h5-s+co 1.000e+014 0.000 30000.0 ch3chchco+h<=>ch3chchcho 1.000e+014 0.000 0.0 ch2chchcho<=>c3h5-a+co 1.000e+014 0.000 25000.0 ch2chchcho+h<=>ch3chchcho 1.000e+014 0.000 0.0 c4h4+h<=>c4h5-n 1.200e+051 -12.570 12300.0 plog/ 0.0132 1.200e+051 -12.570 12300.0/ plog/ 0.0263 4.200e+050 -12.340 12500.0/ plog/ 0.1200 1.100e+050 -11.940 13400.0/ plog/ 1.0000 1.300e+051 -11.920 16500.0/ plog/ 10.0000 6.200e+045 -10.080 15800.0/ c4h4+h<=>c4h5-i 6.100e+053 -13.190 14200.0 plog/ 0.0132 6.100e+053 -13.190 14200.0/ plog/ 0.0263 9.600e+052 -12.850 14300.0/ plog/ 0.1200 2.100e+052 -12.440 15500.0/ plog/ 1.0000 4.900e+051 -11.920 17700.0/ plog/ 10.0000 1.500e+048 -10.580 18800.0/ c4h4+h<=>c4h3-n+h2 6.650e+005 2.530 12240.0 c4h4+h<=>c4h3-i+h2 3.330e+005 2.530 9240.0 c4h4+oh<=>c4h3-n+h2o 3.100e+007 2.000 3430.0 c4h4+oh<=>c4h3-i+h2o 1.550e+007 2.000 430.0 c4h4+o<=>c3h3+hco 6.000e+008 1.450 -860.0 c3h3+hcco<=>c4h4+co 2.500e+013 0.000 0.0 c3h3+ch<=>c4h3-i+h 5.000e+013 0.000 0.0 c3h3+ch2<=>c4h4+h 5.000e+013 0.000 0.0 c3h3+ch3(+m)<=>c4h612(+m) 1.500e+012 0.000 0.0 low/ 2.600e+057 -11.940 9770.0/ troe/ 1.750e-001 1.341e+003 6.000e+004 9.770e+003/ h2/ 2.00/ h2o/ 6.00/ ch4/ 2.00/ co/ 1.50/ co2/ 2.00/ c2h6/ 3.00/ ar/ 0.70/ c2h2+c2h(+m)<=>c4h3-n(+m) 8.300e+010 0.899 -363.0 low/ 1.240e+031 -4.718 1871.0/ troe/ 1.000e+000 1.000e+002 5.613e+003 1.339e+004/ h2/ 2.00/ h2o/ 6.00/ ch4/ 2.00/ co/ 1.50/ co2/ 2.00/ c2h6/ 3.00/ c2h2/ 2.50/ c2h4/ 2.50/ c4h3-n<=>c4h3-i 4.100e+043 -9.490 53000.0 c4h3-n+h<=>c4h3-i+h 2.500e+020 -1.670 10800.0 c4h3-n+h<=>c2h2+h2cc 6.300e+025 -3.340 10014.0 c4h3-n+h<=>c4h4 2.000e+047 -10.260 13070.0 c4h3-n+h<=>c4h2+h2 3.000e+013 0.000 0.0 c4h3-n+oh<=>c4h2+h2o 2.000e+012 0.000 0.0 c2h2+c2h(+m)<=>c4h3-i(+m) 8.300e+010 0.899 -363.0 low/ 1.240e+031 -4.718 1871.0/ troe/ 1.000e+000 1.000e+002 5.613e+003 1.339e+004/ h2/ 2.00/ h2o/ 6.00/ ch4/ 2.00/ co/ 1.50/ co2/ 2.00/ c2h6/ 3.00/ c2h2/ 2.50/ c2h4/ 2.50/ c4h3-i+h<=>c2h2+h2cc 2.800e+023 -2.550 10780.0 c4h3-i+h<=>c4h4 3.400e+043 -9.010 12120.0 c4h3-i+h<=>c4h2+h2 6.000e+013 0.000 0.0 c4h3-i+oh<=>c4h2+h2o 4.000e+012 0.000 0.0 c4h3-i+o2<=>hcco+ch2co 7.860e+016 -1.800 0.0 c4h3-i+ch2<=>c3h4-a+c2h 2.000e+013 0.000 0.0 c2h2+c2h<=>c4h2+h 9.600e+013 0.000 0.0 c4h2+h<=>c4h3-n 1.100e+042 -8.720 15300.0 c4h2+h<=>c4h3-i 1.100e+030 -4.920 10800.0 c4h2+oh<=>h2c4o+h 6.600e+012 0.000 -410.0 h2c4o+h<=>c2h2+hcco 5.000e+013 0.000 3000.0 h2c4o+oh<=>ch2co+hcco 1.000e+007 2.000 2000.0 h2cc+c2h2(+m)<=>c4h4(+m) 3.500e+005 2.055 -2400.0 low/ 1.400e+060 -12.599 7417.0/ troe/ 9.800e-001 5.600e+001 5.800e+002 4.164e+003/ h2/ 2.00/ h2o/ 6.00/ ch4/ 2.00/ co/ 1.50/ co2/ 2.00/ c2h6/ 3.00/ c2h2/ 3.00/ c2h4/ 3.00/ h2cc+c2h4<=>c4h6 1.000e+012 0.000 0.0 c4h8o1-2+oh=>ch2o+c3h5-a+h2o 5.000e+012 0.000 0.0 c4h8o1-2+h=>ch2o+c3h5-a+h2 5.000e+012 0.000 0.0 c4h8o1-2+o=>ch2o+c3h5-a+oh 5.000e+012 0.000 0.0 c4h8o1-2+ho2=>ch2o+c3h5-a+h2o2 1.000e+013 0.000 15000.0 c4h8o1-2+ch3o2=>ch2o+c3h5-a+ch3o2h 1.000e+013 0.000 19000.0 c4h8o1-2+ch3=>ch2o+c3h5-a+ch4 2.000e+011 0.000 10000.0 c4h8o1-3+oh=>ch2o+c3h5-a+h2o 5.000e+012 0.000 0.0 c4h8o1-3+h=>ch2o+c3h5-a+h2 5.000e+012 0.000 0.0 c4h8o1-3+o=>ch2o+c3h5-a+oh 5.000e+012 0.000 0.0 c4h8o1-3+ho2=>ch2o+c3h5-a+h2o2 1.000e+013 0.000 15000.0 c4h8o1-3+ch3o2=>ch2o+c3h5-a+ch3o2h 1.000e+013 0.000 19000.0 c4h8o1-3+ch3=>ch2o+c3h5-a+ch4 2.000e+011 0.000 10000.0 c4h8o1-4+oh=>ch2o+c3h5-a+h2o 5.000e+012 0.000 0.0 c4h8o1-4+h=>ch2o+c3h5-a+h2 5.000e+012 0.000 0.0 c4h8o1-4+o=>ch2o+c3h5-a+oh 5.000e+012 0.000 0.0 c4h8o1-4+ho2=>ch2o+c3h5-a+h2o2 1.000e+013 0.000 15000.0 c4h8o1-4+ch3o2=>ch2o+c3h5-a+ch3o2h 1.000e+013 0.000 19000.0 c4h8o1-4+ch3=>ch2o+c3h5-a+ch4 2.000e+011 0.000 10000.0 c4h8o2-3+oh=>ch2o+c3h5-a+h2o 5.000e+012 0.000 0.0 c4h8o2-3+h=>ch2o+c3h5-a+h2 5.000e+012 0.000 0.0 c4h8o2-3+o=>ch2o+c3h5-a+oh 5.000e+012 0.000 0.0 c4h8o2-3+ho2=>ch2o+c3h5-a+h2o2 1.000e+013 0.000 15000.0 c4h8o2-3+ch3o2=>ch2o+c3h5-a+ch3o2h 1.000e+013 0.000 19000.0 c4h8o2-3+ch3=>ch2o+c3h5-a+ch4 2.000e+011 0.000 10000.0 pc4h9+o2<=>pc4h9o2 4.520e+012 0.000 0.0 sc4h9+o2<=>sc4h9o2 7.540e+012 0.000 0.0 sc4h9o2+ch2o<=>sc4h9o2h+hco 5.600e+012 0.000 13600.0 sc4h9o2+ch3cho<=>sc4h9o2h+ch3co 2.800e+012 0.000 13600.0 sc4h9o2+ho2<=>sc4h9o2h+o2 1.750e+010 0.000 -3275.0 ic3h7o2+pc4h9<=>ic3h7o+pc4h9o 7.000e+012 0.000 -1000.0 ic3h7o2+sc4h9<=>ic3h7o+sc4h9o 7.000e+012 0.000 -1000.0 nc3h7o2+pc4h9<=>nc3h7o+pc4h9o 7.000e+012 0.000 -1000.0 nc3h7o2+sc4h9<=>nc3h7o+sc4h9o 7.000e+012 0.000 -1000.0 sc4h9o2+sc4h9o2=>o2+sc4h9o+sc4h9o 1.400e+016 -1.610 1860.0 sc4h9o2+nc3h7o2=>sc4h9o+nc3h7o+o2 1.400e+016 -1.610 1860.0 sc4h9o2+ic3h7o2=>sc4h9o+ic3h7o+o2 1.400e+016 -1.610 1860.0 sc4h9o2+c2h5o2=>sc4h9o+c2h5o+o2 1.400e+016 -1.610 1860.0 sc4h9o2+ch3o2=>sc4h9o+ch3o+o2 1.400e+016 -1.610 1860.0 sc4h9o2+ch3co3=>sc4h9o+ch3co2+o2 1.400e+016 -1.610 1860.0 h2+pc4h9o2<=>h+pc4h9o2h 3.010e+013 0.000 26030.0 h2+sc4h9o2<=>h+sc4h9o2h 3.010e+013 0.000 26030.0 c2h6+pc4h9o2<=>c2h5+pc4h9o2h 1.700e+013 0.000 20460.0 c2h6+sc4h9o2<=>c2h5+sc4h9o2h 1.700e+013 0.000 20460.0 pc4h9o2+c2h5cho<=>pc4h9o2h+c2h5co 2.000e+011 0.000 9500.0 sc4h9o2+c2h5cho<=>sc4h9o2h+c2h5co 2.000e+011 0.000 9500.0 sc4h9o2+ch3<=>sc4h9o+ch3o 7.000e+012 0.000 -1000.0 sc4h9o2+c2h5<=>sc4h9o+c2h5o 7.000e+012 0.000 -1000.0 sc4h9o2+ic3h7<=>sc4h9o+ic3h7o 7.000e+012 0.000 -1000.0 sc4h9o2+nc3h7<=>sc4h9o+nc3h7o 7.000e+012 0.000 -1000.0 sc4h9o2+pc4h9<=>sc4h9o+pc4h9o 7.000e+012 0.000 -1000.0 sc4h9o2+sc4h9<=>sc4h9o+sc4h9o 7.000e+012 0.000 -1000.0 sc4h9o2+c3h5-a<=>sc4h9o+c3h5o 7.000e+012 0.000 -1000.0 pc4h9o2+ch2o<=>pc4h9o2h+hco 5.600e+012 0.000 13600.0 pc4h9o2+ch3cho<=>pc4h9o2h+ch3co 2.800e+012 0.000 13600.0 pc4h9o2+ho2<=>pc4h9o2h+o2 1.750e+010 0.000 -3275.0 c3h6+pc4h9o2<=>c3h5-a+pc4h9o2h 3.240e+011 0.000 14900.0 c3h6+sc4h9o2<=>c3h5-a+sc4h9o2h 3.240e+011 0.000 14900.0 c2h4+pc4h9o2<=>c2h3+pc4h9o2h 1.130e+013 0.000 30430.0 c2h4+sc4h9o2<=>c2h3+sc4h9o2h 1.130e+013 0.000 30430.0 ch3oh+pc4h9o2<=>ch2oh+pc4h9o2h 6.300e+012 0.000 19360.0 ch3oh+sc4h9o2<=>ch2oh+sc4h9o2h 6.300e+012 0.000 19360.0 c2h3cho+pc4h9o2<=>c2h3co+pc4h9o2h 2.800e+012 0.000 13600.0 c2h3cho+sc4h9o2<=>c2h3co+sc4h9o2h 2.800e+012 0.000 13600.0 ch4+pc4h9o2<=>ch3+pc4h9o2h 1.120e+013 0.000 24640.0 ch4+sc4h9o2<=>ch3+sc4h9o2h 1.120e+013 0.000 24640.0 c4h71-3+pc4h9o2<=>c4h7o+pc4h9o 7.000e+012 0.000 -1000.0 c4h71-3+sc4h9o2<=>c4h7o+sc4h9o 7.000e+012 0.000 -1000.0 h2o2+pc4h9o2<=>ho2+pc4h9o2h 2.400e+012 0.000 10000.0 h2o2+sc4h9o2<=>ho2+sc4h9o2h 2.400e+012 0.000 10000.0 pc4h9o2+pc4h9o2=>o2+pc4h9o+pc4h9o 1.400e+016 -1.610 1860.0 pc4h9o2+sc4h9o2=>pc4h9o+sc4h9o+o2 1.400e+016 -1.610 1860.0 pc4h9o2+nc3h7o2=>pc4h9o+nc3h7o+o2 1.400e+016 -1.610 1860.0 pc4h9o2+ic3h7o2=>pc4h9o+ic3h7o+o2 1.400e+016 -1.610 1860.0 pc4h9o2+c2h5o2=>pc4h9o+c2h5o+o2 1.400e+016 -1.610 1860.0 pc4h9o2+ch3o2=>pc4h9o+ch3o+o2 1.400e+016 -1.610 1860.0 pc4h9o2+ch3co3=>pc4h9o+ch3co2+o2 1.400e+016 -1.610 1860.0 pc4h9o2+ch3<=>pc4h9o+ch3o 7.000e+012 0.000 -1000.0 pc4h9o2+c2h5<=>pc4h9o+c2h5o 7.000e+012 0.000 -1000.0 pc4h9o2+ic3h7<=>pc4h9o+ic3h7o 7.000e+012 0.000 -1000.0 pc4h9o2+nc3h7<=>pc4h9o+nc3h7o 7.000e+012 0.000 -1000.0 pc4h9o2+pc4h9<=>pc4h9o+pc4h9o 7.000e+012 0.000 -1000.0 pc4h9o2+sc4h9<=>pc4h9o+sc4h9o 7.000e+012 0.000 -1000.0 pc4h9o2+c3h5-a<=>pc4h9o+c3h5o 7.000e+012 0.000 -1000.0 pc4h9+ho2<=>pc4h9o+oh 7.000e+012 0.000 -1000.0 sc4h9+ho2<=>sc4h9o+oh 7.000e+012 0.000 -1000.0 ch3o2+pc4h9<=>ch3o+pc4h9o 7.000e+012 0.000 -1000.0 ch3o2+sc4h9<=>ch3o+sc4h9o 7.000e+012 0.000 -1000.0 pc4h9o2h<=>pc4h9o+oh 1.500e+016 0.000 42500.0 sc4h9o+oh<=>sc4h9o2h 1.000e+015 -0.800 0.0 nc3h7+ch2o<=>pc4h9o 5.000e+010 0.000 3457.0 ch3+c2h5cho<=>sc4h9o 5.000e+010 0.000 9043.0 c2h5+ch3cho<=>sc4h9o 3.330e+010 0.000 6397.0 pc4h9o2<=>c4h8ooh1-2 2.000e+011 0.000 31850.0 pc4h9o2<=>c4h8ooh1-3 2.500e+010 0.000 20850.0 pc4h9o2<=>c4h8ooh1-4 4.688e+009 0.000 22350.0 sc4h9o2<=>c4h8ooh2-1 3.000e+011 0.000 34500.0 sc4h9o2<=>c4h8ooh2-3 2.000e+011 0.000 31850.0 sc4h9o2<=>c4h8ooh2-4 3.750e+010 0.000 24400.0 pc4h9o2<=>c4h8-1+ho2 4.308e+036 -7.500 39510.0 sc4h9o2<=>c4h8-1+ho2 5.980e+042 -9.430 41530.0 sc4h9o2<=>c4h8-2+ho2 4.308e+036 -7.500 39510.0 c4h8-1+ho2<=>c4h8ooh1-2 1.000e+011 0.000 11000.0 c4h8-1+ho2<=>c4h8ooh2-1 1.000e+011 0.000 11750.0 c4h8-2+ho2<=>c4h8ooh2-3 1.000e+011 0.000 11750.0 c4h8ooh1-2<=>c4h8o1-2+oh 1.380e+012 0.000 15900.0 c4h8ooh1-3<=>c4h8o1-3+oh 2.040e+011 0.000 19500.0 c4h8ooh1-4<=>c4h8o1-4+oh 5.130e+010 0.000 14800.0 c4h8ooh2-1<=>c4h8o1-2+oh 3.980e+012 0.000 17000.0 c4h8ooh2-3<=>c4h8o2-3+oh 1.380e+012 0.000 15900.0 c4h8ooh2-4<=>c4h8o1-3+oh 4.470e+011 0.000 21900.0 c4h8ooh1-1<=>nc3h7cho+oh 9.000e+014 0.000 1500.0 c4h8ooh2-2<=>c2h5coch3+oh 9.000e+014 0.000 1500.0 c4h8ooh1-3=>oh+ch2o+c3h6 6.635e+013 -0.160 29900.0 c4h8ooh2-4=>oh+ch3cho+c2h4 1.945e+018 -1.630 26790.0 c4h8ooh1-2+o2<=>c4h8ooh1-2o2 7.540e+012 0.000 0.0 c4h8ooh1-3+o2<=>c4h8ooh1-3o2 7.540e+012 0.000 0.0 c4h8ooh1-4+o2<=>c4h8ooh1-4o2 4.520e+012 0.000 0.0 c4h8ooh2-1+o2<=>c4h8ooh2-1o2 4.520e+012 0.000 0.0 c4h8ooh2-3+o2<=>c4h8ooh2-3o2 7.540e+012 0.000 0.0 c4h8ooh2-4+o2<=>c4h8ooh2-4o2 4.520e+012 0.000 0.0 c4h8ooh1-2o2<=>nc4ket12+oh 2.000e+011 0.000 31500.0 c4h8ooh1-3o2<=>nc4ket13+oh 2.500e+010 0.000 21400.0 c4h8ooh1-4o2<=>nc4ket14+oh 3.125e+009 0.000 19350.0 c4h8ooh2-1o2<=>nc4ket21+oh 1.000e+011 0.000 28850.0 c4h8ooh2-3o2<=>nc4ket23+oh 1.000e+011 0.000 28850.0 c4h8ooh2-4o2<=>nc4ket24+oh 1.250e+010 0.000 17850.0 nc4ket12=>c2h5cho+hco+oh 1.050e+016 0.000 41600.0 nc4ket13=>ch3cho+ch2cho+oh 1.050e+016 0.000 41600.0 nc4ket14=>ch2ch2cho+ch2o+oh 1.500e+016 0.000 42000.0 nc4ket21=>ch2o+c2h5co+oh 1.500e+016 0.000 42000.0 nc4ket23=>ch3cho+ch3co+oh 1.050e+016 0.000 41600.0 nc4ket24=>ch2o+ch3coch2+oh 1.500e+016 0.000 42000.0 c2h5coch3+oh<=>ch2ch2coch3+h2o 7.550e+009 0.970 1586.0 c2h5coch3+oh<=>ch3chcoch3+h2o 8.450e+011 0.000 -228.0 c2h5coch3+oh<=>c2h5coch2+h2o 5.100e+011 0.000 1192.0 c2h5coch3+ho2<=>ch2ch2coch3+h2o2 2.380e+004 2.550 16490.0 c2h5coch3+ho2<=>ch3chcoch3+h2o2 2.000e+011 0.000 8698.0 c2h5coch3+ho2<=>c2h5coch2+h2o2 2.380e+004 2.550 14690.0 c2h5coch3+o<=>ch2ch2coch3+oh 2.250e+013 0.000 7700.0 c2h5coch3+o<=>ch3chcoch3+oh 3.070e+013 0.000 3400.0 c2h5coch3+o<=>c2h5coch2+oh 5.000e+012 0.000 5962.0 c2h5coch3+h<=>ch2ch2coch3+h2 9.160e+006 2.000 7700.0 c2h5coch3+h<=>ch3chcoch3+h2 4.460e+006 2.000 3200.0 c2h5coch3+h<=>c2h5coch2+h2 9.300e+012 0.000 6357.0 c2h5coch3+o2<=>ch2ch2coch3+ho2 2.050e+013 0.000 51310.0 c2h5coch3+o2<=>ch3chcoch3+ho2 1.550e+013 0.000 41970.0 c2h5coch3+o2<=>c2h5coch2+ho2 2.050e+013 0.000 49150.0 c2h5coch3+ch3<=>ch2ch2coch3+ch4 3.190e+001 3.170 7172.0 c2h5coch3+ch3<=>ch3chcoch3+ch4 1.740e+000 3.460 3680.0 c2h5coch3+ch3<=>c2h5coch2+ch4 1.620e+011 0.000 9630.0 c2h5coch3+ch3o<=>ch2ch2coch3+ch3oh 2.170e+011 0.000 6460.0 c2h5coch3+ch3o<=>ch3chcoch3+ch3oh 1.450e+011 0.000 2771.0 c2h5coch3+ch3o<=>c2h5coch2+ch3oh 2.170e+011 0.000 4660.0 c2h5coch3+ch3o2<=>ch2ch2coch3+ch3o2h 3.010e+012 0.000 19380.0 c2h5coch3+ch3o2<=>ch3chcoch3+ch3o2h 2.000e+012 0.000 15250.0 c2h5coch3+ch3o2<=>c2h5coch2+ch3o2h 3.010e+012 0.000 17580.0 c2h5coch3+c2h3<=>ch2ch2coch3+c2h4 5.000e+011 0.000 10400.0 c2h5coch3+c2h3<=>ch3chcoch3+c2h4 3.000e+011 0.000 3400.0 c2h5coch3+c2h3<=>c2h5coch2+c2h4 6.150e+010 0.000 4278.0 c2h5coch3+c2h5<=>ch2ch2coch3+c2h6 5.000e+010 0.000 13400.0 c2h5coch3+c2h5<=>ch3chcoch3+c2h6 3.000e+010 0.000 8600.0 c2h5coch3+c2h5<=>c2h5coch2+c2h6 5.000e+010 0.000 11600.0 ch3chcoch3+o2<=>ch3choococh3 1.000e+011 0.000 0.0 ch3choococh3<=>ch2choohcoch3 8.900e+012 0.000 29700.0 c2h3coch3+ho2<=>ch2choohcoch3 7.000e+010 0.000 7800.0 ch2ch2cho<=>c2h4+hco 3.127e+013 -0.520 24590.0 ch2ch2coch3<=>c2h4+ch3co 1.000e+014 0.000 18000.0 c2h5coch2<=>ch2co+c2h5 1.000e+014 0.000 35000.0 c2h3coch3+h<=>ch3chcoch3 5.000e+012 0.000 1200.0 ch3chco+ch3<=>ch3chcoch3 1.230e+011 0.000 7800.0 nc3h7cho+o2<=>nc3h7co+ho2 1.200e+005 2.500 37560.0 nc3h7cho+oh<=>nc3h7co+h2o 2.000e+006 1.800 -1300.0 nc3h7cho+h<=>nc3h7co+h2 4.140e+009 1.120 2320.0 nc3h7cho+o<=>nc3h7co+oh 5.940e+012 0.000 1868.0 nc3h7cho+ho2<=>nc3h7co+h2o2 4.090e+004 2.500 10200.0 nc3h7cho+ch3<=>nc3h7co+ch4 2.890e-003 4.620 3210.0 nc3h7cho+ch3o<=>nc3h7co+ch3oh 1.000e+012 0.000 3300.0 nc3h7cho+ch3o2<=>nc3h7co+ch3o2h 4.090e+004 2.500 10200.0 nc3h7cho+oh<=>c3h6cho-1+h2o 5.280e+009 0.970 1586.0 nc3h7cho+oh<=>c3h6cho-2+h2o 4.680e+007 1.610 -35.0 nc3h7cho+oh<=>c3h6cho-3+h2o 5.520e+002 3.120 -1176.0 nc3h7cho+ho2<=>c3h6cho-1+h2o2 2.379e+004 2.550 16490.0 nc3h7cho+ho2<=>c3h6cho-2+h2o2 9.640e+003 2.600 13910.0 nc3h7cho+ho2<=>c3h6cho-3+h2o2 3.440e+012 0.050 17880.0 nc3h7cho+ch3o2<=>c3h6cho-1+ch3o2h 2.379e+004 2.550 16490.0 nc3h7cho+ch3o2<=>c3h6cho-2+ch3o2h 9.640e+003 2.600 13910.0 nc3h7cho+ch3o2<=>c3h6cho-3+ch3o2h 3.440e+012 0.050 17880.0 nc3h7co<=>nc3h7+co 1.000e+011 0.000 9600.0 c3h6cho-1<=>c2h4+ch2cho 7.400e+011 0.000 21970.0 c2h5chco+h<=>c3h6cho-3 5.000e+012 0.000 1200.0 c2h3cho+ch3<=>c3h6cho-3 1.230e+011 0.000 7800.0 sc3h5cho+h<=>c3h6cho-2 5.000e+012 0.000 2900.0 c3h6+hco<=>c3h6cho-2 1.000e+011 0.000 6000.0 c2h5chco+oh<=>nc3h7+co2 3.730e+012 0.000 -1010.0 c2h5chco+h<=>nc3h7+co 4.400e+012 0.000 1459.0 c2h5chco+o<=>c3h6+co2 3.200e+012 0.000 -437.0 sc3h5cho+oh<=>sc3h5co+h2o 2.690e+010 0.760 -340.0 c3h5-s+co<=>sc3h5co 5.000e+012 0.000 8000.0 sc3h5cho+ho2<=>sc3h5co+h2o2 1.000e+012 0.000 11920.0 sc3h5cho+ch3<=>sc3h5co+ch4 3.980e+012 0.000 8700.0 sc3h5cho+o<=>sc3h5co+oh 7.180e+012 0.000 1389.0 sc3h5cho+o2<=>sc3h5co+ho2 4.000e+013 0.000 37600.0 sc3h5cho+h<=>sc3h5co+h2 2.600e+012 0.000 2600.0 c2h3coch3+oh<=>ch3cho+ch3co 1.000e+011 0.000 0.0 c2h3coch3+oh=>ch2co+c2h3+h2o 5.100e+011 0.000 1192.0 c2h3coch3+ho2=>ch2cho+ch3co+oh 6.030e+009 0.000 7949.0 c2h3coch3+ho2=>ch2co+c2h3+h2o2 8.500e+012 0.000 20460.0 c2h3coch3+ch3o2=>ch2cho+ch3co+ch3o 3.970e+011 0.000 17050.0 c2h3coch3+ch3o2=>ch2co+c2h3+ch3o2h 3.010e+012 0.000 17580.0 ic4h10(+m)<=>ch3+ic3h7(+m) 2.520e+031 -4.102 91495.0 low/ 2.410e+019 0.000 52576.0/ troe/ 3.662e-001 8.153e+002 6.079e+001 1.000e+020/ ic4h10<=>tc4h9+h 2.510e+098 -23.810 145300.0 ic4h10<=>ic4h9+h 9.850e+095 -23.110 147600.0 ic4h10+h<=>tc4h9+h2 6.020e+005 2.400 2583.0 ic4h10+h<=>ic4h9+h2 1.810e+006 2.540 6756.0 ic4h10+ch3<=>tc4h9+ch4 9.040e-001 3.460 4598.0 ic4h10+ch3<=>ic4h9+ch4 1.360e+000 3.650 7154.0 ic4h10+oh<=>tc4h9+h2o 2.925e+004 2.531 -1659.0 ic4h10+oh<=>ic4h9+h2o 6.654e+004 2.665 -168.9 ic4h10+c2h5<=>ic4h9+c2h6 1.510e+012 0.000 10400.0 ic4h10+c2h5<=>tc4h9+c2h6 1.000e+011 0.000 7900.0 ic4h10+ho2<=>ic4h9+h2o2 6.120e+001 3.590 17160.0 ic4h10+ho2<=>tc4h9+h2o2 4.332e+002 3.010 12090.0 ic4h10+o<=>tc4h9+oh 1.968e+005 2.402 1150.0 ic4h10+o<=>ic4h9+oh 4.046e+007 2.034 5136.0 ic4h10+ch3o<=>ic4h9+ch3oh 4.800e+011 0.000 7000.0 ic4h10+ch3o<=>tc4h9+ch3oh 1.900e+010 0.000 2800.0 ic4h10+o2<=>ic4h9+ho2 9.000e+013 0.000 52290.0 ic4h10+o2<=>tc4h9+ho2 1.000e+013 0.000 48200.0 ic4h10+ch3o2<=>ic4h9+ch3o2h 2.079e+000 3.970 18280.0 ic4h10+c2h5o2<=>ic4h9+c2h5o2h 2.550e+013 0.000 20460.0 ic4h10+ch3co3<=>ic4h9+ch3co3h 2.550e+013 0.000 20460.0 ic4h10+nc3h7o2<=>ic4h9+nc3h7o2h 2.550e+013 0.000 20460.0 ic4h10+ic3h7o2<=>ic4h9+ic3h7o2h 2.550e+013 0.000 20460.0 ic4h10+ic4h9o2<=>ic4h9+ic4h9o2h 2.550e+013 0.000 20460.0 ic4h10+tc4h9o2<=>ic4h9+tc4h9o2h 2.550e+013 0.000 20460.0 ic4h10+o2cho<=>ic4h9+ho2cho 2.520e+013 0.000 20440.0 ic4h10+o2cho<=>tc4h9+ho2cho 2.800e+012 0.000 16010.0 ic4h10+sc4h9o2<=>ic4h9+sc4h9o2h 2.250e+013 0.000 20460.0 ic4h10+sc4h9o2<=>tc4h9+sc4h9o2h 2.800e+012 0.000 16000.0 ic4h10+pc4h9o2<=>ic4h9+pc4h9o2h 2.250e+013 0.000 20460.0 ic4h10+pc4h9o2<=>tc4h9+pc4h9o2h 2.800e+012 0.000 16000.0 ic4h10+ch3o2<=>tc4h9+ch3o2h 1.366e+002 3.120 13190.0 ic4h10+c2h5o2<=>tc4h9+c2h5o2h 2.800e+012 0.000 16000.0 ic4h10+ch3co3<=>tc4h9+ch3co3h 2.800e+012 0.000 16000.0 ic4h10+nc3h7o2<=>tc4h9+nc3h7o2h 2.800e+012 0.000 16000.0 ic4h10+ic3h7o2<=>tc4h9+ic3h7o2h 2.800e+012 0.000 16000.0 ic4h10+ic4h9o2<=>tc4h9+ic4h9o2h 2.800e+012 0.000 16000.0 ic4h10+tc4h9o2<=>tc4h9+tc4h9o2h 2.800e+012 0.000 16000.0 ic4h10+ic4h9<=>tc4h9+ic4h10 2.500e+010 0.000 7900.0 ic4h9+ho2<=>ic4h9o+oh 7.000e+012 0.000 -1000.0 tc4h9+ho2<=>tc4h9o+oh 7.000e+012 0.000 -1000.0 ch3o2+ic4h9<=>ch3o+ic4h9o 7.000e+012 0.000 -1000.0 ch3o2+tc4h9<=>ch3o+tc4h9o 7.000e+012 0.000 -1000.0 ic4h9<=>tc4h9 3.560e+010 0.880 34600.0 ic4h8+h<=>ic4h9 6.250e+011 0.510 2620.0 c3h6+ch3<=>ic4h9 1.890e+003 2.670 6850.0 h+ic4h8<=>tc4h9 1.060e+012 0.510 1230.0 tc4h9+o2<=>ic4h8+ho2 8.370e-001 3.590 11960.0 ic4h9+o2<=>ic4h8+ho2 1.070e+000 3.710 9322.0 nc3h7o2+ic4h9<=>nc3h7o+ic4h9o 7.000e+012 0.000 -1000.0 nc3h7o2+tc4h9<=>nc3h7o+tc4h9o 7.000e+012 0.000 -1000.0 nc3h7o2+ic4h7<=>nc3h7o+ic4h7o 7.000e+012 0.000 -1000.0 sc4h9o2+ic4h9<=>sc4h9o+ic4h9o 7.000e+012 0.000 -1000.0 sc4h9o2+tc4h9<=>sc4h9o+tc4h9o 7.000e+012 0.000 -1000.0 pc4h9o2+ic4h9<=>pc4h9o+ic4h9o 7.000e+012 0.000 -1000.0 pc4h9o2+tc4h9<=>pc4h9o+tc4h9o 7.000e+012 0.000 -1000.0 pc4h9o2+ic4h7<=>pc4h9o+ic4h7o 7.000e+012 0.000 -1000.0 sc4h9o2+ic4h7<=>sc4h9o+ic4h7o 7.000e+012 0.000 -1000.0 ic4h9+o2<=>ic4h9o2 2.260e+012 0.000 0.0 tc4h9+o2<=>tc4h9o2 1.410e+013 0.000 0.0 ic4h9o2+c4h10<=>ic4h9o2h+sc4h9 1.120e+013 0.000 17700.0 tc4h9o2+c4h10<=>tc4h9o2h+sc4h9 1.120e+013 0.000 17700.0 ic4h9o2+c4h10<=>ic4h9o2h+pc4h9 1.700e+013 0.000 20460.0 tc4h9o2+c4h10<=>tc4h9o2h+pc4h9 1.700e+013 0.000 20460.0 ic3h7o2+ic4h9<=>ic3h7o+ic4h9o 7.000e+012 0.000 -1000.0 ic3h7o2+tc4h9<=>ic3h7o+tc4h9o 7.000e+012 0.000 -1000.0 ic3h7o2+ic4h7<=>ic3h7o+ic4h7o 7.000e+012 0.000 -1000.0 ic4h9o2+c3h6<=>ic4h9o2h+c3h5-a 3.240e+011 0.000 14900.0 tc4h9o2+c3h6<=>tc4h9o2h+c3h5-a 3.240e+011 0.000 14900.0 ic4h9o2+ic4h8<=>ic4h9o2h+ic4h7 1.400e+012 0.000 14900.0 tc4h9o2+ic4h8<=>tc4h9o2h+ic4h7 1.400e+012 0.000 14900.0 pc4h9o2+ic4h8<=>pc4h9o2h+ic4h7 1.400e+012 0.000 14900.0 sc4h9o2+ic4h8<=>sc4h9o2h+ic4h7 1.400e+012 0.000 14900.0 ic3h7o2+ic4h8<=>ic3h7o2h+ic4h7 1.400e+012 0.000 14900.0 nc3h7o2+ic4h8<=>nc3h7o2h+ic4h7 1.400e+012 0.000 14900.0 ic4h9o2+c4h8-1<=>ic4h9o2h+c4h71-3 1.400e+012 0.000 14900.0 tc4h9o2+c4h8-1<=>tc4h9o2h+c4h71-3 1.400e+012 0.000 14900.0 ic4h9o2+c4h8-2<=>ic4h9o2h+c4h71-3 1.400e+012 0.000 14900.0 tc4h9o2+c4h8-2<=>tc4h9o2h+c4h71-3 1.400e+012 0.000 14900.0 cc4h8o+oh=>ch2o+c3h5-a+h2o 5.000e+012 0.000 0.0 cc4h8o+h=>ch2o+c3h5-a+h2 3.510e+007 2.000 5000.0 cc4h8o+o=>ch2o+c3h5-a+oh 1.124e+014 0.000 5200.0 cc4h8o+ho2=>ch2o+c3h5-a+h2o2 1.000e+013 0.000 15000.0 cc4h8o+ch3o2=>ch2o+c3h5-a+ch3o2h 1.000e+013 0.000 19000.0 cc4h8o+ch3=>ch2o+c3h5-a+ch4 2.000e+011 0.000 10000.0 c2h4+tc4h9o2<=>c2h3+tc4h9o2h 8.590e+000 3.754 27132.0 tc4h9o2+ch4<=>tc4h9o2h+ch3 1.130e+013 0.000 20460.0 h2+tc4h9o2<=>h+tc4h9o2h 3.010e+013 0.000 26030.0 tc4h9o2+c2h6<=>tc4h9o2h+c2h5 1.700e+013 0.000 20460.0 tc4h9o2+c3h8<=>tc4h9o2h+ic3h7 2.000e+012 0.000 17000.0 tc4h9o2+c3h8<=>tc4h9o2h+nc3h7 1.700e+013 0.000 20460.0 tc4h9o2+ch3oh<=>tc4h9o2h+ch2oh 6.300e+012 0.000 19360.0 tc4h9o2+c2h5oh<=>tc4h9o2h+pc2h4oh 6.300e+012 0.000 19360.0 tc4h9o2+c2h5oh<=>tc4h9o2h+sc2h4oh 4.200e+012 0.000 15000.0 ic4h9o2+ch3cho<=>ic4h9o2h+ch3co 2.800e+012 0.000 13600.0 tc4h9o2+ch3cho<=>tc4h9o2h+ch3co 2.800e+012 0.000 13600.0 ic4h9o2+c2h3cho<=>ic4h9o2h+c2h3co 2.800e+012 0.000 13600.0 tc4h9o2+c2h3cho<=>tc4h9o2h+c2h3co 2.800e+012 0.000 13600.0 ic4h9o2+c2h5cho<=>ic4h9o2h+c2h5co 2.800e+012 0.000 13600.0 tc4h9o2+c2h5cho<=>tc4h9o2h+c2h5co 2.800e+012 0.000 13600.0 ic4h9o2+ho2<=>ic4h9o2h+o2 1.750e+010 0.000 -3275.0 tc4h9o2+ho2<=>tc4h9o2h+o2 1.750e+010 0.000 -3275.0 ic4h9o2+h2o2<=>ic4h9o2h+ho2 2.400e+012 0.000 10000.0 tc4h9o2+h2o2<=>tc4h9o2h+ho2 2.400e+012 0.000 10000.0 ic4h9o2+ch2o<=>ic4h9o2h+hco 1.300e+011 0.000 9000.0 tc4h9o2+ch2o<=>tc4h9o2h+hco 1.300e+011 0.000 9000.0 ic4h9o2+ch3o2=>ic4h9o+ch3o+o2 1.400e+016 -1.610 1860.0 tc4h9o2+ch3o2=>tc4h9o+ch3o+o2 1.400e+016 -1.610 1860.0 ic4h9o2+c2h5o2=>ic4h9o+c2h5o+o2 1.400e+016 -1.610 1860.0 tc4h9o2+c2h5o2=>tc4h9o+c2h5o+o2 1.400e+016 -1.610 1860.0 ic4h9o2+ch3co3=>ic4h9o+ch3co2+o2 1.400e+016 -1.610 1860.0 tc4h9o2+ch3co3=>tc4h9o+ch3co2+o2 1.400e+016 -1.610 1860.0 ic4h9o2+ic4h9o2=>o2+ic4h9o+ic4h9o 1.400e+016 -1.610 1860.0 ic4h9o2+tc4h9o2=>ic4h9o+tc4h9o+o2 1.400e+016 -1.610 1860.0 tc4h9o2+tc4h9o2=>o2+tc4h9o+tc4h9o 1.400e+016 -1.610 1860.0 ic4h9o2+pc4h9o2=>ic4h9o+pc4h9o+o2 1.400e+016 -1.610 1860.0 tc4h9o2+pc4h9o2=>tc4h9o+pc4h9o+o2 1.400e+016 -1.610 1860.0 ic4h9o2+sc4h9o2=>ic4h9o+sc4h9o+o2 1.400e+016 -1.610 1860.0 tc4h9o2+sc4h9o2=>tc4h9o+sc4h9o+o2 1.400e+016 -1.610 1860.0 ic4h9o2+nc3h7o2=>ic4h9o+nc3h7o+o2 1.400e+016 -1.610 1860.0 tc4h9o2+nc3h7o2=>tc4h9o+nc3h7o+o2 1.400e+016 -1.610 1860.0 ic4h9o2+ic3h7o2=>ic4h9o+ic3h7o+o2 1.400e+016 -1.610 1860.0 tc4h9o2+ic3h7o2=>tc4h9o+ic3h7o+o2 1.400e+016 -1.610 1860.0 ic4h9o2+ho2=>ic4h9o+oh+o2 1.400e+016 -1.610 1860.0 tc4h9o2+ho2=>tc4h9o+oh+o2 1.400e+016 -1.610 1860.0 ic4h9o2+ch3<=>ic4h9o+ch3o 7.000e+012 0.000 -1000.0 ic4h9o2+c2h5<=>ic4h9o+c2h5o 7.000e+012 0.000 -1000.0 ic4h9o2+ic3h7<=>ic4h9o+ic3h7o 7.000e+012 0.000 -1000.0 ic4h9o2+nc3h7<=>ic4h9o+nc3h7o 7.000e+012 0.000 -1000.0 ic4h9o2+pc4h9<=>ic4h9o+pc4h9o 7.000e+012 0.000 -1000.0 ic4h9o2+sc4h9<=>ic4h9o+sc4h9o 7.000e+012 0.000 -1000.0 ic4h9o2+ic4h9<=>ic4h9o+ic4h9o 7.000e+012 0.000 -1000.0 ic4h9o2+tc4h9<=>ic4h9o+tc4h9o 7.000e+012 0.000 -1000.0 ic4h9o2+c3h5-a<=>ic4h9o+c3h5o 7.000e+012 0.000 -1000.0 ic4h9o2+c4h71-3<=>ic4h9o+c4h7o 7.000e+012 0.000 -1000.0 ic4h9o2+ic4h7<=>ic4h9o+ic4h7o 7.000e+012 0.000 -1000.0 tc4h9o2+ch3<=>tc4h9o+ch3o 7.000e+012 0.000 -1000.0 tc4h9o2+c2h5<=>tc4h9o+c2h5o 7.000e+012 0.000 -1000.0 tc4h9o2+ic3h7<=>tc4h9o+ic3h7o 7.000e+012 0.000 -1000.0 tc4h9o2+nc3h7<=>tc4h9o+nc3h7o 7.000e+012 0.000 -1000.0 tc4h9o2+pc4h9<=>tc4h9o+pc4h9o 7.000e+012 0.000 -1000.0 tc4h9o2+sc4h9<=>tc4h9o+sc4h9o 7.000e+012 0.000 -1000.0 tc4h9o2+ic4h9<=>tc4h9o+ic4h9o 7.000e+012 0.000 -1000.0 tc4h9o2+tc4h9<=>tc4h9o+tc4h9o 7.000e+012 0.000 -1000.0 tc4h9o2+c3h5-a<=>tc4h9o+c3h5o 7.000e+012 0.000 -1000.0 tc4h9o2+c4h71-3<=>tc4h9o+c4h7o 7.000e+012 0.000 -1000.0 tc4h9o2+ic4h7<=>tc4h9o+ic4h7o 7.000e+012 0.000 -1000.0 ic4h9o2+c2h4<=>ic4h9o2h+c2h3 2.000e+011 0.000 6000.0 ic4h9o2+ch4<=>ic4h9o2h+ch3 1.130e+013 0.000 20460.0 h2+ic4h9o2<=>h+ic4h9o2h 3.010e+013 0.000 26030.0 ic4h9o2+c2h6<=>ic4h9o2h+c2h5 1.700e+013 0.000 20460.0 ic4h9o2+c3h8<=>ic4h9o2h+ic3h7 2.000e+012 0.000 17000.0 ic4h9o2+c3h8<=>ic4h9o2h+nc3h7 1.700e+013 0.000 20460.0 ic4h9o2+ch3oh<=>ic4h9o2h+ch2oh 6.300e+012 0.000 19360.0 ic4h9o2+c2h5oh<=>ic4h9o2h+pc2h4oh 6.300e+012 0.000 19360.0 ic4h9o2+c2h5oh<=>ic4h9o2h+sc2h4oh 4.200e+012 0.000 15000.0 ic4h9o2h<=>ic4h9o+oh 1.500e+016 0.000 42500.0 tc4h9o2h<=>tc4h9o+oh 5.950e+015 0.000 42540.0 ic4h9o+ho2<=>ic3h7cho+h2o2 1.000e+012 0.000 0.0 ic4h9o+oh<=>ic3h7cho+h2o 1.810e+013 0.000 0.0 ic4h9o+ch3<=>ic3h7cho+ch4 2.400e+013 0.000 0.0 ic4h9o+o<=>ic3h7cho+oh 6.000e+012 0.000 0.0 ic4h9o+h<=>ic3h7cho+h2 1.990e+013 0.000 0.0 ic3h7cho+h<=>ic4h9o 1.000e+012 0.000 5860.0 ch2o+ic3h7<=>ic4h9o 5.000e+010 0.000 2330.0 ch3coch3+ch3<=>tc4h9o 1.500e+011 0.000 11900.0 ic4h9o+o2<=>ic3h7cho+ho2 1.930e+011 0.000 1660.0 tc4h9o+o2<=>ic4h8o+ho2 8.100e+011 0.000 4700.0 ic4h8o<=>ic3h7cho 4.180e+013 0.000 52720.0 ic4h8o+oh<=>ic3h6cho+h2o 1.250e+012 0.000 0.0 ic4h8o+h<=>ic3h6cho+h2 1.250e+012 0.000 0.0 ic4h8o+ho2<=>ic3h6cho+h2o2 2.500e+012 0.000 15000.0 ic4h8o+ch3o2<=>ic3h6cho+ch3o2h 2.500e+012 0.000 19000.0 ic4h8o+ch3<=>ic3h6cho+ch4 5.000e+010 0.000 10000.0 ic4h8o+o<=>ic3h6cho+oh 1.250e+012 0.000 0.0 tc3h6cho+h<=>ic3h7cho 2.000e+014 0.000 0.0 ic3h7+hco<=>ic3h7cho 1.810e+013 0.000 0.0 ic3h7cho+ho2<=>ic3h7co+h2o2 3.000e+012 0.000 11920.0 ic3h7cho+ho2<=>tc3h6cho+h2o2 8.000e+010 0.000 11920.0 ic3h7cho+ch3<=>ic3h7co+ch4 3.980e+012 0.000 8700.0 ic3h7cho+o<=>ic3h7co+oh 7.180e+012 0.000 1389.0 ic3h7cho+o2<=>ic3h7co+ho2 4.000e+013 0.000 37600.0 ic3h7cho+oh<=>ic3h7co+h2o 2.690e+010 0.760 -340.0 ic3h7cho+oh<=>tc3h6cho+h2o 1.684e+012 0.000 -781.0 ic3h7cho+h<=>ic3h7co+h2 2.600e+012 0.000 2600.0 ic3h7cho+oh<=>ic3h6cho+h2o 3.120e+006 2.000 -298.0 ic3h7cho+ho2<=>ic3h6cho+h2o2 2.740e+004 2.550 15500.0 ic3h7cho+ch3o2<=>ic3h6cho+ch3o2h 4.760e+004 2.550 16490.0 ic3h7+co<=>ic3h7co 1.500e+011 0.000 4810.0 c3h6+hco<=>ic3h6cho 1.000e+011 0.000 7800.0 c2h3cho+ch3<=>ic3h6cho 1.000e+011 0.000 7800.0 ic4h8+oh<=>ic4h8oh 9.930e+011 0.000 -960.0 ic4h8oh+o2<=>io2c4h8oh 1.200e+011 0.000 -1100.0 io2c4h8oh=>ch3coch3+ch2o+oh 1.250e+010 0.000 18900.0 ic4h9o2<=>ic4h8o2h-i 7.500e+010 0.000 24400.0 tc4h9o2<=>tc4h8o2h-i 9.000e+011 0.000 34500.0 ic4h9o2<=>ic4h8o2h-t 1.000e+011 0.000 29200.0 ic4h9o2<=>ic4h8+ho2 2.265e+035 -7.220 39490.0 tc4h9o2<=>ic4h8+ho2 7.612e+042 -9.410 41490.0 ic4h8o2h-i+o2<=>ic4h8ooh-io2 2.260e+012 0.000 0.0 tc4h8o2h-i+o2<=>tc4h8ooh-io2 2.260e+012 0.000 0.0 ic4h8o2h-t+o2<=>ic4h8ooh-to2 1.410e+013 0.000 0.0 ic4h8ooh-io2<=>ic4ketii+oh 5.000e+010 0.000 21400.0 ic4h8ooh-to2<=>ic4ketit+oh 4.000e+011 0.000 31500.0 tc4h8ooh-io2<=>tic4h7q2-i 7.500e+010 0.000 24400.0 ic4h7ooh+ho2<=>tic4h7q2-i 1.000e+011 0.000 10600.0 ic4h8ooh-io2<=>iic4h7q2-i 3.750e+010 0.000 24400.0 ic4h8ooh-io2<=>iic4h7q2-t 1.000e+011 0.000 29200.0 ic4h8ooh-to2<=>tic4h7q2-i 6.000e+011 0.000 34500.0 ac3h5ooh+ch2o2h<=>iic4h7q2-i 8.500e+010 0.000 10600.0 ic4h7ooh+ho2<=>iic4h7q2-t 1.000e+011 0.000 7800.0 ch2o2h<=>ch2o+oh 9.000e+014 0.000 1500.0 ic4ketii=>ch2o+c2h5co+oh 1.500e+016 0.000 42000.0 ic4ketit=>ch3coch3+hco+oh 9.500e+015 0.000 42540.0 ic4h8+ho2<=>tc4h8o2h-i 3.970e+011 0.000 12620.0 ic4h8+ho2<=>ic4h8o2h-t 3.970e+011 0.000 12620.0 ic4h8o2h-i<=>cc4h8o+oh 4.470e+011 0.000 21900.0 ic4h8o2h-t<=>ic4h8o+oh 3.090e+012 0.000 13400.0 tc4h8o2h-i<=>ic4h8o+oh 3.980e+012 0.000 17000.0 ic4h8o2h-i=>oh+ch2o+c3h6 8.451e+015 -0.680 29170.0 ic4h8<=>c3h5-t+ch3 1.920e+066 -14.220 128100.0 ic4h8<=>ic4h7+h 3.070e+055 -11.490 114300.0 ic4h8+h<=>c3h6+ch3 5.680e+033 -5.720 20000.0 ic4h8+h<=>ic4h7+h2 3.400e+005 2.500 2492.0 ic4h8+o=>ch2co+ch3+ch3 3.330e+007 1.760 76.0 ic4h8+o=>ic3h6co+h+h 1.660e+007 1.760 76.0 ic4h8+o<=>ic4h7+oh 1.206e+011 0.700 7633.0 ic4h8+ch3<=>ic4h7+ch4 4.420e+000 3.500 5675.0 ic4h8+ho2<=>ic4h7+h2o2 1.928e+004 2.600 13910.0 ic4h8+o2cho<=>ic4h7+ho2cho 1.928e+004 2.600 13910.0 ic4h8+o2<=>ic4h7+ho2 6.000e+012 0.000 39900.0 ic4h8+c3h5-a<=>ic4h7+c3h6 7.940e+011 0.000 20500.0 ic4h8+c3h5-s<=>ic4h7+c3h6 7.940e+011 0.000 20500.0 ic4h8+c3h5-t<=>ic4h7+c3h6 7.940e+011 0.000 20500.0 ic4h8+oh<=>ic4h7+h2o 5.200e+006 2.000 -298.0 ic4h8+o<=>ic3h7+hco 1.580e+007 1.760 -1216.0 ic4h8+ch3o2<=>ic4h7+ch3o2h 1.928e+004 2.600 13910.0 ic4h8+ho2<=>ic4h8o+oh 1.290e+012 0.000 13340.0 ic4h7+o2<=>ic3h5cho+oh 2.470e+013 -0.450 23020.0 ic4h7+o2<=>ch3coch2+ch2o 7.140e+015 -1.210 21050.0 ic4h7+o2=>c3h4-a+ch2o+oh 7.290e+029 -5.710 21450.0 ic4h7+o<=>ic3h5cho+h 6.030e+013 0.000 0.0 ic4h7<=>c3h4-a+ch3 1.230e+047 -9.740 74260.0 ch3o2+ic4h7<=>ch3o+ic4h7o 7.000e+012 0.000 -1000.0 ic4h7+ho2<=>ic4h7o+oh 7.000e+012 0.000 -1000.0 c3h5-t+ch2o<=>ic4h7o 1.000e+011 0.000 12600.0 ic4h7o<=>ic4h6oh 1.391e+011 0.000 15600.0 ic4h7o<=>ic3h5cho+h 5.000e+013 0.000 29100.0 ic4h6oh+h2<=>ic4h7oh+h 2.160e+004 2.380 18990.0 ic4h7oh+o2<=>ic4h6oh+ho2 6.000e+013 0.000 39900.0 ic4h6oh+ch2o<=>ic4h7oh+hco 6.300e+008 1.900 18190.0 ic4h6oh+ic4h8<=>ic4h7oh+ic4h7 4.700e+002 3.300 19840.0 ic4h6oh+h<=>ic4h7oh 1.000e+014 0.000 0.0 ic4h6oh+h2o2<=>ic4h7oh+ho2 7.830e+005 2.050 13580.0 c3h4-a+ch2oh<=>ic4h6oh 1.000e+011 0.000 9200.0 ic4h7o+o2<=>ic3h5cho+ho2 3.000e+010 0.000 1649.0 ic4h7o+ho2<=>ic3h5cho+h2o2 3.000e+011 0.000 0.0 ic4h7o+ch3<=>ic3h5cho+ch4 2.400e+013 0.000 0.0 ic4h7o+o<=>ic3h5cho+oh 6.000e+012 0.000 0.0 ic4h7o+oh<=>ic3h5cho+h2o 1.810e+013 0.000 0.0 ic4h7o+h<=>ic3h5cho+h2 1.990e+013 0.000 0.0 ic3h5cho+oh<=>ic3h5co+h2o 2.690e+010 0.760 -340.0 ic3h5cho+ho2<=>ic3h5co+h2o2 1.000e+012 0.000 11920.0 ic3h5cho+ch3<=>ic3h5co+ch4 3.980e+012 0.000 8700.0 ic3h5cho+o<=>ic3h5co+oh 7.180e+012 0.000 1389.0 ic3h5cho+o2<=>ic3h5co+ho2 2.000e+013 0.000 40700.0 ic3h5cho+h<=>ic3h5co+h2 2.600e+012 0.000 2600.0 ic3h5co<=>c3h5-t+co 1.278e+020 -1.890 34460.0 tc3h6ocho+oh<=>tc3h6cho+ho2 2.018e+017 -1.200 21010.0 tc3h6ocho<=>ch3coch3+hco 3.980e+013 0.000 9700.0 ic3h5cho+h<=>tc3h6cho 1.300e+013 0.000 1200.0 ic3h6co+h<=>tc3h6cho 1.300e+013 0.000 4800.0 tc3h6cho+h2<=>ic3h7cho+h 2.160e+005 2.380 18990.0 ic4h7o+oh<=>ic4h7ooh 1.000e+011 0.000 0.0 ic4h7o+h<=>ic4h7oh 4.000e+013 0.000 0.0 ic4h7oh+h<=>ic4h8oh 1.000e+013 0.000 1200.0 ic4h7o+h2<=>ic4h7oh+h 9.050e+006 2.000 17830.0 ic4h7+oh<=>ic4h7oh 3.000e+013 0.000 0.0 ic4h7oh+hco<=>ic4h7o+ch2o 3.020e+011 0.000 18160.0 tc3h6cho+ch2o<=>ic3h7cho+hco 2.520e+008 1.900 18190.0 tc3h6cho+ic4h8<=>ic3h7cho+ic4h7 4.700e+002 3.300 19840.0 ic3h6co+oh<=>ic3h7+co2 1.730e+012 0.000 -1010.0 tc3h6cho+oh<=>tc3h6ohcho 5.000e+013 0.000 0.0 tc3h6oh+hco<=>tc3h6ohcho 1.810e+013 0.000 0.0 ch3coch3+h<=>tc3h6oh 8.000e+012 0.000 9500.0 ic3h5oh+h<=>tc3h6oh 6.250e+011 0.510 4020.0 c3h5-t+oh<=>ic3h5oh 5.000e+013 0.000 0.0 tc3h6cho+o2<=>tc3h6o2cho 1.990e+017 -2.100 0.0 tc3h6o2cho<=>ic3h5o2hcho 6.000e+011 0.000 29880.0 tc3h6o2cho<=>tc3h6o2hco 1.000e+011 0.000 25750.0 ic3h5cho+ho2<=>ic3h5o2hcho 2.230e+011 0.000 10600.0 tc3h6o2hco=>ch3coch3+co+oh 4.244e+018 -1.430 4800.0 tc3h6oh+o2<=>ch3coch3+ho2 2.230e+013 0.000 0.0 ic3h6co+oh<=>tc3h6oh+co 2.000e+012 0.000 -1010.0 tc3h6cho+ho2<=>ic3h7cho+o2 3.675e+012 0.000 1310.0 tc3h6cho+ch3<=>ic3h5cho+ch4 3.010e+012 -0.320 -131.0 tc4h8cho<=>ic3h5cho+ch3 1.000e+013 0.000 26290.0 tc4h8cho<=>ic4h8+hco 8.520e+012 0.000 20090.0 tc4h8cho+o2<=>o2c4h8cho 2.000e+012 0.000 0.0 o2c4h8cho<=>o2hc4h8co 2.160e+011 0.000 15360.0 ic4h8o2h-t+co<=>o2hc4h8co 1.500e+011 0.000 4809.0 ic4h7o+ic4h8<=>ic4h7oh+ic4h7 2.700e+011 0.000 4000.0 ic4h6oh+ho2=>ch2cch2oh+ch2o+oh 1.446e+013 0.000 0.0 ic4h8+ch2cch2oh<=>ic4h7+c3h5oh 7.940e+011 0.000 20500.0 ch2cch2oh+h2o2<=>c3h5oh+ho2 3.010e+009 0.000 2583.0 c3h5oh+oh<=>ch2cch2oh+h2o 5.060e+012 0.000 5960.0 c3h5oh+h<=>ch2cch2oh+h2 3.900e+005 2.500 5821.0 c3h5oh+o2<=>ch2cch2oh+ho2 4.000e+013 0.000 60690.0 c3h5oh+ch3<=>ch2cch2oh+ch4 2.400e+011 0.000 8030.0 ch2cch2oh+ch3<=>ic4h7oh 3.000e+013 0.000 0.0 ch2cch2oh+h<=>c3h5oh 1.000e+014 0.000 0.0 ch2cch2oh+o2=>ch2oh+co+ch2o 4.335e+012 0.000 0.0 ch2cch2oh<=>c2h2+ch2oh 2.163e+040 -8.310 45110.0 c3h4-a+oh<=>ch2cch2oh 8.500e+012 0.000 2000.0 !WJP: Remove reaction c3h5-a+c2h2=c*ccjc*c which is from Metcalfe, Toluene, 2012. The species on the RHS is not correct. ! It forms a species c*ccc*cj that we do not consider. !c3h5-a+c2h2<=>c*ccjc*c 1.000e+012 0.000 6883.4 c3h5-a+c2h3=>c5h6+h+h 1.600e+035 -14.000 61137.7 c3h5-a+c3h3=>c6h6+h+h 5.600e+020 -2.540 1696.9 c3h4-a+c3h3<=>c6h6+h 1.400e+012 0.000 9990.4 ! End of C1C4 Saudi Aramco ver 3.1 block ! ! Aromatics extension of Saudi Aramco ver 3.1 block: ! M. Mehl commented out duplicates to his toleuene, benzene mech: !c3h3+c3h3<=>c6h5+h 5.000e+012 0.000 0.0 !!!! remove duplicate to mm mech !c3h3+c3h3<=>c6h6 2.000e+012 0.000 0.0 !!!! mm c4h6+c2h3=>c6h6+h2+h 5.620e+011 0.000 3240.0 !c4h5-n+c2h2<=>c6h6+h 1.600e+016 -1.330 5400.0 !!!! mm ! c4h5-n+c2h3<=>c6h6+h2 1.840e-013 7.070 -3611.0 c4h5-2+c2h2<=>c6h6+h 5.000e+014 0.000 25000.0 c4h5-2+c2h4<=>c5h6+ch3 5.000e+014 0.000 25000.0 c6h2+h<=>c6h3 1.100e+030 -4.920 10800.0 c6h3+h<=>c4h2+c2h2 2.800e+023 -2.550 10780.0 c6h3+h<=>l-c6h4 3.400e+043 -9.010 12120.0 c6h3+h<=>c6h2+h2 3.000e+013 0.000 0.0 c6h3+oh<=>c6h2+h2o 4.000e+012 0.000 0.0 l-c6h4+h<=>c6h5 1.700e+078 -19.720 31400.0 l-c6h4+h<=>c-c6h4+h 1.400e+054 -11.700 34500.0 l-c6h4+h<=>c6h3+h2 1.330e+006 2.530 9240.0 l-c6h4+oh<=>c6h3+h2o 3.100e+006 2.000 430.0 c-c6h4+h<=>c6h5 2.400e+060 -13.660 29500.0 c4h3-n+c2h2<=>l-c6h4+h 2.500e+014 -0.560 10600.0 c4h3-n+c2h2<=>c6h5 9.600e+070 -17.770 31300.0 c4h3-n+c2h2<=>c-c6h4+h 6.900e+046 -10.010 30100.0 c4h3-i+ch3<=>c5h6 1.000e+012 0.000 0.0 c4h2+c2h<=>c6h2+h 9.600e+013 0.000 0.0 c4h2+c2h<=>c6h3 4.500e+037 -7.680 7100.0 c4h4+c2h<=>l-c6h4+h 1.200e+013 0.000 0.0 ! End of Saudi Aramco block ver 3.1 !HENRY. This version is missing some reactions for alternative QOOH species from SHARMA !that are included at the end of HCT c4_50 input ! C5 chemistry nc5h12<=>c5h11-1+h 5.644e+19 -1.17 1.020e+05 rev/ 3.610e+13 0.00 0.000e+00 / nc5h12<=>c5h11-2+h 1.195e+16 -0.19 9.739e+04 rev/ 3.610e+13 0.00 0.000e+00 / nc5h12<=>c5h11-3+h 5.959e+15 -0.18 9.739e+04 rev/ 3.610e+13 0.00 0.000e+00 / nc5h12<=>ch3+pc4h9 3.006e+25 -2.79 9.033e+04 rev/ 4.000e+12 0.00 -5.960e+02 / nc5h12<=>nc3h7+c2h5 1.930e+27 -3.22 8.897e+04 rev/ 4.000e+12 0.00 -5.960e+02 / nc5h12+h<=>c5h11-1+h2 1.880e+05 2.75 6.280e+03 rev/ 4.801e-02 4.19 7.850e+03 / nc5h12+h<=>c5h11-2+h2 2.600e+06 2.40 4.471e+03 rev/ 3.136e+03 2.86 1.064e+04 / nc5h12+h<=>c5h11-3+h2 1.300e+06 2.40 4.471e+03 rev/ 3.144e+03 2.86 1.064e+04 / nc5h12+oh<=>c5h11-1+h2o 1.054e+10 0.97 1.590e+03 rev/ 2.864e+04 2.31 1.805e+04 / nc5h12+oh<=>c5h11-2+h2o 9.340e+07 1.61 -3.500e+01 rev/ 1.199e+06 1.97 2.103e+04 / nc5h12+oh<=>c5h11-3+h2o 4.670e+07 1.61 -3.500e+01 rev/ 1.202e+06 1.96 2.103e+04 / nc5h12+o<=>c5h11-1+oh 2.092e+06 2.42 4.766e+03 rev/ 2.804e-01 3.85 4.924e+03 / nc5h12+o<=>c5h11-2+oh 1.189e+06 2.44 2.846e+03 rev/ 7.527e+02 2.88 7.605e+03 / nc5h12+o<=>c5h11-3+oh 5.946e+05 2.44 2.846e+03 rev/ 7.549e+02 2.88 7.607e+03 / nc5h12+ch3<=>c5h11-1+ch4 9.040e-01 3.65 7.154e+03 rev/ 2.107e-04 4.65 1.026e+04 / nc5h12+ch3<=>c5h11-2+ch4 1.680e+05 2.13 7.574e+03 rev/ 1.849e+05 2.15 1.528e+04 / nc5h12+ch3<=>c5h11-3+ch4 8.400e+04 2.13 7.574e+03 rev/ 1.854e+05 2.15 1.529e+04 / nc5h12+ho2<=>c5h11-1+h2o2 8.100e+04 2.50 1.669e+04 rev/ 1.197e+01 3.25 2.260e+03 / nc5h12+ho2<=>c5h11-2+h2o2 1.176e+05 2.50 1.486e+04 rev/ 8.210e+04 2.27 5.033e+03 / nc5h12+ho2<=>c5h11-3+h2o2 5.880e+04 2.50 1.486e+04 rev/ 8.232e+04 2.27 5.035e+03 / nc5h12+ch3o2<=>c5h11-1+ch3o2h 8.100e+04 2.50 1.669e+04 rev/ 2.329e+02 2.80 6.650e+02 / nc5h12+ch3o2<=>c5h11-2+ch3o2h 1.176e+05 2.50 1.486e+04 rev/ 1.597e+06 1.82 3.438e+03 / nc5h12+ch3o2<=>c5h11-3+ch3o2h 5.880e+04 2.50 1.486e+04 rev/ 1.602e+06 1.82 3.440e+03 / nc5h12+c2h5<=>c5h11-1+c2h6 1.000e+11 0.00 1.340e+04 rev/ 3.200e+11 0.00 1.230e+04 / nc5h12+c2h5<=>c5h11-2+c2h6 1.000e+11 0.00 1.040e+04 rev/ 1.000e+11 0.00 1.290e+04 / nc5h12+c2h5<=>c5h11-3+c2h6 5.000e+10 0.00 1.040e+04 rev/ 1.000e+11 0.00 1.290e+04 / nc5h12+c2h3<=>c5h11-1+c2h4 1.000e+12 0.00 1.800e+04 rev/ 2.600e+12 0.00 2.540e+04 / nc5h12+c2h3<=>c5h11-2+c2h4 8.000e+11 0.00 1.680e+04 rev/ 2.000e+12 0.00 2.420e+04 / nc5h12+c2h3<=>c5h11-3+c2h4 4.000e+11 0.00 1.680e+04 rev/ 2.000e+12 0.00 2.420e+04 / nc5h12+c5h11-1<=>c5h11-2+nc5h12 1.000e+11 0.00 1.040e+04 rev/ 1.000e+11 0.00 1.290e+04 / nc5h12+c5h11-1<=>c5h11-3+nc5h12 5.000e+10 0.00 1.040e+04 rev/ 1.000e+11 0.00 1.290e+04 / nc5h12+c5h11-2<=>c5h11-3+nc5h12 5.000e+10 0.00 1.230e+04 rev/ 1.000e+11 0.00 1.230e+04 / nc5h12+o2cho<=>c5h11-1+ho2cho 1.680e+13 0.00 2.044e+04 rev/ 1.368e+00 3.11 2.295e+03 / nc5h12+o2cho<=>c5h11-2+ho2cho 1.120e+13 0.00 1.769e+04 rev/ 4.306e+03 2.13 4.147e+03 / nc5h12+o2cho<=>c5h11-3+ho2cho 5.600e+12 0.00 1.769e+04 rev/ 4.318e+03 2.13 4.149e+03 / nc5h12+ch3o<=>c5h11-1+ch3oh 3.000e+11 0.00 7.000e+03 rev/ 1.200e+10 0.00 9.200e+03 / nc5h12+ch3o<=>c5h11-2+ch3oh 2.200e+11 0.00 5.000e+03 rev/ 9.000e+09 0.00 7.200e+03 / nc5h12+ch3o<=>c5h11-3+ch3oh 1.100e+11 0.00 5.000e+03 rev/ 9.000e+09 0.00 7.200e+03 / nc5h12+o2<=>c5h11-1+ho2 4.200e+13 0.00 5.280e+04 rev/ 5.627e+07 1.09 -3.140e+02 / nc5h12+o2<=>c5h11-2+ho2 2.800e+13 0.00 5.016e+04 rev/ 1.772e+11 0.11 1.637e+03 / nc5h12+o2<=>c5h11-3+ho2 1.400e+13 0.00 5.016e+04 rev/ 1.776e+11 0.11 1.639e+03 / c5h11-1<=>c2h4+nc3h7 4.887e+12 0.31 2.920e+04 rev/ 8.800e+03 2.48 6.130e+03 / c5h11-1<=>h+c5h10-1 4.006e+11 0.49 3.566e+04 rev/ 2.500e+11 0.51 2.620e+03 / c5h11-1<=>c5h11-2 3.875e+09 0.35 1.976e+04 rev/ 1.830e+13 -0.63 2.436e+04 / c5h11-2<=>c3h6+c2h5 1.666e+17 -0.87 3.156e+04 rev/ 8.800e+03 2.48 6.130e+03 / c5h11-2<=>c5h10-1+h 3.209e+15 -0.49 3.887e+04 rev/ 4.240e+11 0.51 1.230e+03 / c5h11-2<=>c5h10-2+h 5.439e+16 -1.09 3.741e+04 rev/ 2.500e+11 0.51 2.620e+03 / c5h11-3<=>c4h8-1+ch3 9.189e+15 -0.39 3.246e+04 rev/ 1.760e+04 2.48 6.130e+03 / c5h11-3<=>c5h10-2+h 1.091e+17 -1.09 3.741e+04 rev/ 2.500e+11 0.51 2.620e+03 / c5h10-1<=>c2h5+c3h5-a 1.965e+22 -2.09 7.484e+04 rev/ 4.000e+12 0.00 -5.960e+02 / c5h10-1+h<=>c5h91-3+h2 3.376e+05 2.36 2.070e+02 rev/ 3.096e+05 2.53 2.032e+04 / c5h10-1+h<=>c5h91-4+h2 1.300e+06 2.40 4.471e+03 rev/ 2.777e+02 3.17 1.124e+04 / c5h10-1+h<=>c5h91-5+h2 6.650e+05 2.54 6.756e+03 rev/ 2.193e+03 2.96 1.102e+04 / c5h10-1+o<=>c5h91-3+oh 6.600e+05 2.43 1.210e+03 rev/ 2.658e+05 2.60 1.923e+04 / c5h10-1+o<=>c5h91-4+oh 5.510e+05 2.45 2.830e+03 rev/ 5.169e+01 3.22 7.505e+03 / c5h10-1+o<=>c5h91-5+oh 9.800e+05 2.43 4.750e+03 rev/ 1.419e+03 2.85 6.915e+03 / c5h10-1+oh<=>c5h91-3+h2o 2.764e+04 2.64 -1.919e+03 rev/ 1.097e+05 2.81 3.335e+04 / c5h10-1+oh<=>c5h91-4+h2o 4.670e+07 1.61 -3.500e+01 rev/ 4.319e+04 2.38 2.189e+04 / c5h10-1+oh<=>c5h91-5+h2o 5.270e+09 0.97 1.586e+03 rev/ 7.524e+07 1.39 2.100e+04 / c5h10-1+ch3<=>c5h91-3+ch4 3.690e+00 3.31 4.002e+03 rev/ 8.840e+01 3.48 2.459e+04 / c5h10-1+ch3<=>c5h91-4+ch4 1.510e+00 3.46 5.481e+03 rev/ 8.426e-03 4.23 1.273e+04 / c5h10-1+ch3<=>c5h91-5+ch4 4.521e-01 3.65 7.154e+03 rev/ 3.895e-02 4.07 1.189e+04 / c5h10-1+o2<=>c5h91-3+ho2 2.200e+12 0.00 3.722e+04 rev/ 3.665e+10 0.49 -1.520e+02 / c5h10-1+o2<=>c5h91-4+ho2 2.000e+13 0.00 4.964e+04 rev/ 7.760e+07 1.09 -1.072e+03 / c5h10-1+o2<=>c5h91-5+ho2 3.000e+13 0.00 5.229e+04 rev/ 1.797e+09 0.75 -9.320e+02 / c5h10-1+ho2<=>c5h91-3+h2o2 4.820e+03 2.55 1.053e+04 rev/ 1.136e+05 2.39 1.433e+04 / c5h10-1+ho2<=>c5h91-4+h2o2 9.640e+03 2.60 1.391e+04 rev/ 5.292e+01 3.04 4.372e+03 / c5h10-1+ho2<=>c5h91-5+h2o2 2.380e+04 2.55 1.649e+04 rev/ 2.017e+03 2.64 4.446e+03 / c5h10-1+ch3o2<=>c5h91-3+ch3o2h 4.820e+03 2.55 1.053e+04 rev/ 2.366e+05 2.21 1.131e+04 / c5h10-1+ch3o2<=>c5h91-4+ch3o2h 9.640e+03 2.60 1.391e+04 rev/ 1.102e+02 2.86 1.352e+03 / c5h10-1+ch3o2<=>c5h91-5+ch3o2h 2.380e+04 2.55 1.649e+04 rev/ 4.200e+03 2.47 1.426e+03 / c5h10-1+ch3o<=>c5h91-3+ch3oh 4.000e+01 2.90 8.609e+03 rev/ 1.769e+01 3.09 2.699e+04 / c5h10-1+ch3o<=>c5h91-4+ch3oh 1.450e+11 0.00 4.571e+03 rev/ 1.493e+07 0.79 9.611e+03 / c5h10-1+ch3o<=>c5h91-5+ch3oh 2.170e+11 0.00 6.458e+03 rev/ 3.450e+08 0.45 8.988e+03 / c5h10-2+h<=>c5h91-3+h2 1.730e+05 2.50 2.492e+03 rev/ 4.561e+06 2.06 1.975e+04 / c5h10-2+h<=>c5h92-4+h2 3.376e+05 2.36 2.070e+02 rev/ 4.361e+06 2.10 2.033e+04 / c5h10-2+h<=>c5h92-5+h2 6.651e+05 2.54 6.756e+03 rev/ 3.085e+04 2.54 1.103e+04 / c5h10-2+o<=>c5h91-3+oh 4.410e+05 2.42 3.150e+03 rev/ 5.107e+06 1.98 1.831e+04 / c5h10-2+o<=>c5h92-4+oh 9.900e+05 2.43 1.210e+03 rev/ 5.617e+06 2.17 1.924e+04 / c5h10-2+o<=>c5h92-5+oh 9.800e+05 2.43 4.750e+03 rev/ 1.996e+04 2.42 6.931e+03 / c5h10-2+oh<=>c5h91-3+h2o 3.120e+06 2.00 -2.980e+02 rev/ 3.562e+08 1.56 3.211e+04 / c5h10-2+oh<=>c5h92-4+h2o 2.764e+04 2.64 -1.919e+03 rev/ 1.546e+06 2.38 3.336e+04 / c5h10-2+oh<=>c5h92-5+h2o 5.270e+09 0.97 1.586e+03 rev/ 1.058e+09 0.96 2.102e+04 / c5h10-2+ch3<=>c5h91-3+ch4 2.210e+00 3.50 5.675e+03 rev/ 1.522e+03 3.06 2.341e+04 / c5h10-2+ch3<=>c5h92-4+ch4 3.690e+00 3.31 4.002e+03 rev/ 1.245e+03 3.05 2.461e+04 / c5h10-2+ch3<=>c5h92-5+ch4 4.521e-01 3.65 7.154e+03 rev/ 5.478e-01 3.64 1.191e+04 / c5h10-2+o2<=>c5h91-3+ho2 3.300e+12 0.00 3.990e+04 rev/ 1.581e+12 -0.11 -3.260e+02 / c5h10-2+o2<=>c5h92-4+ho2 2.200e+12 0.00 3.722e+04 rev/ 5.163e+11 0.07 -1.360e+02 / c5h10-2+o2<=>c5h92-5+ho2 3.000e+13 0.00 5.229e+04 rev/ 2.528e+10 0.32 -9.160e+02 / c5h10-2+ho2<=>c5h91-3+h2o2 9.639e+03 2.60 1.391e+04 rev/ 6.532e+06 1.84 1.486e+04 / c5h10-2+ho2<=>c5h92-4+h2o2 4.820e+03 2.55 1.053e+04 rev/ 1.600e+06 1.96 1.435e+04 / c5h10-2+ho2<=>c5h92-5+h2o2 2.380e+04 2.55 1.649e+04 rev/ 2.837e+04 2.22 4.462e+03 / c5h10-2+ch3o2<=>c5h91-3+ch3o2h 9.639e+03 2.60 1.391e+04 rev/ 1.360e+07 1.66 1.184e+04 / c5h10-2+ch3o2<=>c5h92-4+ch3o2h 4.820e+03 2.55 1.053e+04 rev/ 3.332e+06 1.79 1.133e+04 / c5h10-2+ch3o2<=>c5h92-5+ch3o2h 2.380e+04 2.55 1.649e+04 rev/ 5.908e+04 2.04 1.442e+03 / c5h10-2+ch3o<=>c5h91-3+ch3oh 9.000e+01 2.95 1.199e+04 rev/ 1.144e+03 2.54 2.751e+04 / c5h10-2+ch3o<=>c5h92-4+ch3oh 4.000e+01 2.90 8.609e+03 rev/ 2.491e+02 2.67 2.701e+04 / c5h10-2+ch3o<=>c5h92-5+ch3oh 2.170e+11 0.00 6.458e+03 rev/ 4.853e+09 0.02 9.004e+03 / c5h91-3+ho2<=>c5h9o1-3+oh 9.640e+12 0.00 0.000e+00 rev/ 6.088e+15 -1.07 1.572e+04 / c5h91-3+ch3o2<=>c5h9o1-3+ch3o 9.640e+12 0.00 0.000e+00 rev/ 5.946e+17 -1.65 2.048e+04 / c5h91-3+c2h5o2<=>c5h9o1-3+c2h5o 9.640e+12 0.00 0.000e+00 rev/ 3.893e+14 -0.72 1.833e+04 / c5h92-4+ho2<=>c5h9o2-4+oh 9.640e+12 0.00 0.000e+00 rev/ 7.027e+15 -1.24 1.589e+04 / c5h92-4+ch3o2<=>c5h9o2-4+ch3o 9.640e+12 0.00 0.000e+00 rev/ 6.863e+17 -1.82 2.065e+04 / c5h92-4+c2h5o2<=>c5h9o2-4+c2h5o 9.640e+12 0.00 0.000e+00 rev/ 4.493e+14 -0.89 1.849e+04 / c5h91-3<=>c4h6+ch3 7.554e+14 -0.52 3.852e+04 rev/ 1.000e+11 0.00 7.800e+03 / c5h91-4<=>c3h6+c2h3 5.814e+11 0.17 3.585e+04 rev/ 1.000e+11 0.00 7.800e+03 / c5h91-5<=>c2h4+c3h5-a 7.157e+16 -1.42 1.775e+04 rev/ 1.000e+11 0.00 7.800e+03 / !WJP: duplicate reaction in MCH !c5h92-4<=>c*cc*cc+h 2.015e+15 -0.34 4.603e+04 !rev/ 1.000e+13 0.00 1.200e+03 / c5h92-5<=>c2h4+c3h5-s 8.899e+16 -1.18 4.218e+04 rev/ 2.000e+11 0.00 7.800e+03 / c5h9o1-3<=>c2h3cho+c2h5 3.131e+19 -1.85 1.067e+04 rev/ 1.000e+11 0.00 9.600e+03 / c5h9o1-3<=>c2h5cho+c2h3 1.417e+18 -1.56 2.334e+04 rev/ 1.000e+11 0.00 9.600e+03 / c*cc*cc+oh<=>ch2o+c4h71-3 1.000e+12 0.00 0.000e+00 rev/ 1.000e+11 0.00 1.500e+04 / c*cc*cc+oh<=>c2h3cho+c2h5 1.000e+12 0.00 0.000e+00 rev/ 1.000e+11 0.00 1.500e+04 / c*cc*cc+oh<=>ch3cho+c3h5-s 1.000e+12 0.00 0.000e+00 rev/ 1.000e+11 0.00 1.500e+04 / c5h9o2-4<=>sc3h5cho+ch3 5.983e+15 -1.13 9.941e+03 rev/ 1.000e+11 0.00 9.600e+03 / c5h9o2-4<=>ch3cho+c3h5-s 1.073e+22 -2.66 2.965e+04 rev/ 1.000e+11 0.00 9.600e+03 / c5h10-2<=>ch3+c4h71-3 6.486e+19 -1.37 7.632e+04 rev/ 8.000e+12 0.00 -5.960e+02 / c5h11-1+o2<=>c5h10-1+ho2 3.000e-19 0.00 3.000e+03 rev/ 2.000e-19 0.00 1.750e+04 / c5h11-2+o2<=>c5h10-1+ho2 4.500e-19 0.00 5.020e+03 rev/ 2.000e-19 0.00 1.750e+04 / c5h11-2+o2<=>c5h10-2+ho2 3.000e-19 0.00 3.000e+03 rev/ 2.000e-19 0.00 1.750e+04 / c5h11-3+o2<=>c5h10-2+ho2 2.000e-18 0.00 5.000e+03 rev/ 2.000e-19 0.00 1.750e+04 / c5h11-1+ho2<=>c5h11o-1+oh 9.000e+12 0.00 -1.000e+03 rev/ 1.627e+15 -0.36 2.619e+04 / c5h11-2+ho2<=>c5h11o-2+oh 9.000e+12 0.00 -1.000e+03 rev/ 2.303e+12 0.37 2.604e+04 / c5h11-3+ho2<=>c5h11o-3+oh 9.000e+12 0.00 -1.000e+03 rev/ 2.290e+12 0.37 2.603e+04 / c5h11-1+ch3o2<=>c5h11o-1+ch3o 9.000e+12 0.00 -1.000e+03 rev/ 1.018e+14 -0.06 3.043e+04 / c5h11-2+ch3o2<=>c5h11o-2+ch3o 9.000e+12 0.00 -1.000e+03 rev/ 1.441e+11 0.67 3.028e+04 / c5h11-3+ch3o2<=>c5h11o-3+ch3o 9.000e+12 0.00 -1.000e+03 rev/ 1.432e+11 0.67 3.027e+04 / c5h11o2-1+nc5h12<=>c5h11o2h-1+c5h11-1 1.210e+13 0.00 2.043e+04 rev/ 1.440e+10 0.00 1.500e+04 / c5h11o2-2+nc5h12<=>c5h11o2h-2+c5h11-1 1.210e+13 0.00 2.043e+04 rev/ 1.440e+10 0.00 1.500e+04 / c5h11o2-3+nc5h12<=>c5h11o2h-3+c5h11-1 1.210e+13 0.00 2.043e+04 rev/ 1.440e+10 0.00 1.500e+04 / c5h11o2-1+nc5h12<=>c5h11o2h-1+c5h11-2 8.064e+12 0.00 1.770e+04 rev/ 1.440e+10 0.00 1.500e+04 / c5h11o2-2+nc5h12<=>c5h11o2h-2+c5h11-2 8.064e+12 0.00 1.770e+04 rev/ 1.440e+10 0.00 1.500e+04 / c5h11o2-3+nc5h12<=>c5h11o2h-3+c5h11-2 8.064e+12 0.00 1.770e+04 rev/ 1.440e+10 0.00 1.500e+04 / c5h11o2-1+nc5h12<=>c5h11o2h-1+c5h11-3 4.032e+12 0.00 1.770e+04 rev/ 1.440e+10 0.00 1.500e+04 / c5h11o2-2+nc5h12<=>c5h11o2h-2+c5h11-3 4.032e+12 0.00 1.770e+04 rev/ 1.440e+10 0.00 1.500e+04 / c5h11o2-3+nc5h12<=>c5h11o2h-3+c5h11-3 4.032e+12 0.00 1.770e+04 rev/ 1.440e+10 0.00 1.500e+04 / c5h11-1+c5h11o2-1<=>c5h11o-1+c5h11o-1 9.000e+12 0.00 -1.000e+03 rev/ 4.971e+13 -0.01 2.989e+04 / c5h11-1+c5h11o2-2<=>c5h11o-1+c5h11o-2 9.000e+12 0.00 -1.000e+03 rev/ 4.422e+13 0.00 2.958e+04 / c5h11-1+c5h11o2-3<=>c5h11o-1+c5h11o-3 9.000e+12 0.00 -1.000e+03 rev/ 8.816e+13 0.00 2.958e+04 / c5h11-2+c5h11o2-1<=>c5h11o-2+c5h11o-1 9.000e+12 0.00 -1.000e+03 rev/ 7.038e+10 0.72 2.974e+04 / c5h11-2+c5h11o2-2<=>c5h11o-2+c5h11o-2 9.000e+12 0.00 -1.000e+03 rev/ 6.261e+10 0.73 2.943e+04 / c5h11-2+c5h11o2-3<=>c5h11o-2+c5h11o-3 9.000e+12 0.00 -1.000e+03 rev/ 1.248e+11 0.73 2.943e+04 / c5h11-3+c5h11o2-1<=>c5h11o-3+c5h11o-1 9.000e+12 0.00 -1.000e+03 rev/ 6.996e+10 0.72 2.974e+04 / c5h11-3+c5h11o2-2<=>c5h11o-3+c5h11o-2 9.000e+12 0.00 -1.000e+03 rev/ 6.223e+10 0.74 2.943e+04 / c5h11-3+c5h11o2-3<=>c5h11o-3+c5h11o-3 9.000e+12 0.00 -1.000e+03 rev/ 1.241e+11 0.74 2.943e+04 / c5h11o2-1+c5h11o2-2<=>o2+c5h11o-1+c5h11o-2 1.400e+16 -1.61 1.860e+03 rev/ 0.000e+00 0.00 0.000e+00 / c5h11o2-1+c5h11o2-3<=>o2+c5h11o-1+c5h11o-3 1.400e+16 -1.61 1.860e+03 rev/ 0.000e+00 0.00 0.000e+00 / c5h11o2-1+ch3o2<=>o2+c5h11o-1+ch3o 1.400e+16 -1.61 1.860e+03 rev/ 0.000e+00 0.00 0.000e+00 / c5h11o2-1+c5h11o2-1<=>o2+c5h11o-1+c5h11o-1 1.400e+16 -1.61 1.860e+03 rev/ 0.000e+00 0.00 0.000e+00 / h2o2+c5h11o2-1<=>ho2+c5h11o2h-1 2.400e+12 0.00 1.000e+04 rev/ 2.400e+12 0.00 1.000e+04 / c5h11o2-1+ho2<=>c5h11o2h-1+o2 1.750e+10 0.00 -3.275e+03 rev/ 3.746e+13 -0.79 3.362e+04 / c5h11o2-2+ch3o2<=>o2+c5h11o-2+ch3o 1.400e+16 -1.61 1.860e+03 rev/ 0.000e+00 0.00 0.000e+00 / c5h11o2-2+c5h11o2-3<=>c5h11o-2+c5h11o-3+o2 1.400e+16 -1.61 1.860e+03 rev/ 0.000e+00 0.00 0.000e+00 / c5h11o2-2+c5h11o2-2<=>o2+c5h11o-2+c5h11o-2 1.400e+16 -1.61 1.860e+03 rev/ 0.000e+00 0.00 0.000e+00 / h2o2+c5h11o2-2<=>ho2+c5h11o2h-2 2.400e+12 0.00 1.000e+04 rev/ 2.400e+12 0.00 1.000e+04 / c5h11o2-2+ho2<=>c5h11o2h-2+o2 1.750e+10 0.00 -3.275e+03 rev/ 4.380e+13 -0.81 3.364e+04 / c5h11o2-3+ch3o2<=>o2+c5h11o-3+ch3o 1.400e+16 -1.61 1.860e+03 rev/ 0.000e+00 0.00 0.000e+00 / c5h11o2-3+c5h11o2-3<=>o2+c5h11o-3+c5h11o-3 1.400e+16 -1.61 1.860e+03 rev/ 0.000e+00 0.00 0.000e+00 / h2o2+c5h11o2-3<=>ho2+c5h11o2h-3 2.400e+12 0.00 1.000e+04 rev/ 2.400e+12 0.00 1.000e+04 / c5h11o2-3+ho2<=>c5h11o2h-3+o2 1.750e+10 0.00 -3.275e+03 rev/ 4.380e+13 -0.81 3.364e+04 / c5h11o2h-1<=>c5h11o-1+oh 1.500e+16 0.00 4.250e+04 rev/ 2.927e+07 1.93 -3.022e+03 / c5h11o2h-2<=>c5h11o-2+oh 9.450e+15 0.00 4.160e+04 rev/ 1.403e+07 1.97 -4.252e+03 / c5h11o2h-3<=>c5h11o-3+oh 9.450e+15 0.00 4.160e+04 rev/ 2.797e+07 1.97 -4.252e+03 / c5h11o-1<=>ch2o+pc4h9 5.685e+20 -2.25 2.508e+04 rev/ 6.250e+10 0.00 1.190e+04 / c5h11o-2<=>ch3cho+nc3h7 2.156e+22 -2.62 1.930e+04 rev/ 7.500e+10 0.00 1.190e+04 / c5h11o-3<=>c2h5+c2h5cho 1.235e+18 -1.20 1.859e+04 rev/ 8.500e+10 0.00 1.190e+04 / c5h11o2-1<=>c5h11-1+o2 1.956e+20 -1.50 3.581e+04 rev/ 4.520e+12 0.00 0.000e+00 / c5h11o2-2<=>c5h11-2+o2 5.194e+17 -0.78 3.597e+04 rev/ 7.540e+12 0.00 0.000e+00 / c5h11o2-3<=>c5h11-3+o2 2.590e+17 -0.78 3.597e+04 rev/ 7.540e+12 0.00 0.000e+00 / c5h11o2-1<=>c5h10ooh1-2 6.000e+11 0.00 2.685e+04 rev/ 6.250e+10 -0.11 1.385e+04 / c5h11o2-1<=>c5h10ooh1-3 7.500e+10 0.00 2.085e+04 rev/ 7.813e+09 -0.11 7.850e+03 / c5h11o2-1<=>c5h10ooh1-4 9.375e+09 0.00 1.905e+04 rev/ 9.766e+08 -0.11 6.050e+03 / c5h11o2-1<=>c5h10ooh1-5 1.758e+09 0.00 2.555e+04 rev/ 4.138e+09 -0.50 1.009e+04 / c5h11o2-2<=>c5h10ooh2-1 9.000e+11 0.00 2.940e+04 rev/ 2.337e+12 -0.52 1.396e+04 / c5h11o2-2<=>c5h10ooh2-3 6.000e+11 0.00 2.685e+04 rev/ 8.094e+10 -0.14 1.390e+04 / c5h11o2-2<=>c5h10ooh2-4 7.500e+10 0.00 2.085e+04 rev/ 1.012e+10 -0.14 7.900e+03 / c5h11o2-2<=>c5h10ooh2-5 1.406e+10 0.00 2.235e+04 rev/ 3.652e+10 -0.52 6.910e+03 / c5h11o2-3<=>c5h10ooh3-1 2.250e+11 0.00 2.440e+04 rev/ 5.843e+11 -0.52 8.960e+03 / c5h11o2-3<=>c5h10ooh3-2 1.200e+12 0.00 2.685e+04 rev/ 1.619e+11 -0.14 1.390e+04 / c5h10ooh1-2<=>c5h10o1-2+oh 4.000e+11 0.00 2.200e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10ooh1-3<=>c5h10o1-3+oh 5.000e+10 0.00 1.525e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10ooh1-4<=>c5h10o1-4+oh 6.250e+09 0.00 6.000e+03 rev/ 0.000e+00 0.00 0.000e+00 / c5h10ooh1-5<=>c5h10o1-5+oh 7.810e+08 0.00 1.800e+03 rev/ 0.000e+00 0.00 0.000e+00 / c5h10ooh2-1<=>c5h10o1-2+oh 4.000e+11 0.00 2.200e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10ooh2-3<=>c5h10o2-3+oh 4.000e+11 0.00 2.200e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10ooh2-4<=>c5h10o2-4+oh 5.000e+10 0.00 1.525e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10ooh2-5<=>c5h10o1-4+oh 6.250e+09 0.00 6.000e+03 rev/ 0.000e+00 0.00 0.000e+00 / c5h10ooh3-2<=>c5h10o2-3+oh 4.000e+11 0.00 2.200e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10ooh3-1<=>c5h10o1-3+oh 5.000e+10 0.00 1.525e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o1-2+oh<=>ch2co+nc3h7+h2o 2.500e+12 0.00 0.000e+00 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o1-3+oh<=>c2h4+c2h5co+h2o 2.500e+12 0.00 0.000e+00 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o1-4+oh<=>ch3coch2+c2h4+h2o 2.500e+12 0.00 0.000e+00 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o1-5+oh<=>ch2ch2cho+c2h4+h2o 2.500e+12 0.00 0.000e+00 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o2-3+oh<=>ch3chco+c2h5+h2o 2.500e+12 0.00 0.000e+00 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o2-4+oh<=>ch3co+c3h6+h2o 2.500e+12 0.00 0.000e+00 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o1-2+oh<=>c2h3cho+c2h5+h2o 2.500e+12 0.00 0.000e+00 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o1-3+oh<=>hco+c4h8-1+h2o 2.500e+12 0.00 0.000e+00 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o1-4+oh<=>ch2cho+c3h6+h2o 2.500e+12 0.00 0.000e+00 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o1-5+oh<=>ch2o+c4h71-3+h2o 2.500e+12 0.00 0.000e+00 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o2-3+oh<=>c2h3coch3+ch3+h2o 2.500e+12 0.00 0.000e+00 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o2-4+oh<=>ch3cho+c3h5-s+h2o 2.500e+12 0.00 0.000e+00 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o1-2+ho2<=>ch2co+nc3h7+h2o2 5.000e+12 0.00 1.770e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o1-3+ho2<=>c2h4+c2h5co+h2o2 5.000e+12 0.00 1.770e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o1-4+ho2<=>ch3coch2+c2h4+h2o2 5.000e+12 0.00 1.770e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o1-5+ho2<=>ch2ch2cho+c2h4+h2o2 5.000e+12 0.00 1.770e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o2-3+ho2<=>ch3chco+c2h5+h2o2 5.000e+12 0.00 1.770e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o2-4+ho2<=>ch3co+c3h6+h2o2 5.000e+12 0.00 1.770e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o1-2+ho2<=>c2h3cho+c2h5+h2o2 5.000e+12 0.00 1.770e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o1-3+ho2<=>hco+c4h8-1+h2o2 5.000e+12 0.00 1.770e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o1-4+ho2<=>ch2cho+c3h6+h2o2 5.000e+12 0.00 1.770e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o1-5+ho2<=>ch2o+c4h71-3+h2o2 5.000e+12 0.00 1.770e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o2-3+ho2<=>c2h3coch3+ch3+h2o2 5.000e+12 0.00 1.770e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10o2-4+ho2<=>ch3cho+c3h5-s+h2o2 5.000e+12 0.00 1.770e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10ooh1-2<=>c5h10-1+ho2 3.449e+17 -1.56 1.773e+04 rev/ 1.000e+11 0.00 1.075e+04 / c5h10ooh2-1<=>c5h10-1+ho2 6.462e+19 -2.23 2.105e+04 rev/ 1.000e+11 0.00 1.175e+04 / c5h10ooh2-3<=>c5h10-2+ho2 9.651e+19 -2.45 2.068e+04 rev/ 1.000e+11 0.00 1.175e+04 / c5h10ooh3-2<=>c5h10-2+ho2 9.651e+19 -2.45 2.068e+04 rev/ 1.000e+11 0.00 1.175e+04 / c5h10ooh1-3<=>oh+ch2o+c4h8-1 8.283e+13 -0.17 3.009e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10ooh2-4<=>oh+ch3cho+c3h6 8.312e+17 -1.40 2.717e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10ooh3-1<=>oh+c2h5cho+c2h4 3.096e+18 -1.73 2.682e+04 rev/ 0.000e+00 0.00 0.000e+00 / c5h10ooh1-2o2<=>c5h10ooh1-2+o2 8.039e+22 -2.30 3.797e+04 rev/ 7.540e+12 0.00 0.000e+00 / c5h10ooh1-3o2<=>c5h10ooh1-3+o2 8.039e+22 -2.30 3.797e+04 rev/ 7.540e+12 0.00 0.000e+00 / c5h10ooh1-4o2<=>c5h10ooh1-4+o2 8.039e+22 -2.30 3.797e+04 rev/ 7.540e+12 0.00 0.000e+00 / c5h10ooh1-5o2<=>c5h10ooh1-5+o2 2.777e+20 -1.62 3.569e+04 rev/ 4.520e+12 0.00 0.000e+00 / c5h10ooh2-1o2<=>c5h10ooh2-1+o2 2.572e+20 -1.62 3.565e+04 rev/ 4.520e+12 0.00 0.000e+00 / c5h10ooh2-3o2<=>c5h10ooh2-3+o2 7.251e+22 -2.29 3.791e+04 rev/ 7.540e+12 0.00 0.000e+00 / c5h10ooh2-4o2<=>c5h10ooh2-4+o2 7.251e+22 -2.29 3.791e+04 rev/ 7.540e+12 0.00 0.000e+00 / c5h10ooh2-5o2<=>c5h10ooh2-5+o2 2.572e+20 -1.62 3.565e+04 rev/ 4.520e+12 0.00 0.000e+00 / c5h10ooh3-1o2<=>c5h10ooh3-1+o2 2.572e+20 -1.62 3.565e+04 rev/ 4.520e+12 0.00 0.000e+00 / c5h10ooh3-2o2<=>c5h10ooh3-2+o2 7.251e+22 -2.29 3.791e+04 rev/ 7.540e+12 0.00 0.000e+00 / c5h10ooh1-2o2<=>nc5ket12+oh 6.000e+11 0.00 2.640e+04 rev/ 8.339e+04 1.35 4.895e+04 / c5h10ooh1-3o2<=>nc5ket13+oh 7.500e+10 0.00 2.140e+04 rev/ 3.327e+03 1.53 4.474e+04 / c5h10ooh1-4o2<=>nc5ket14+oh 9.375e+09 0.00 1.935e+04 rev/ 4.158e+02 1.53 4.269e+04 / c5h10ooh1-5o2<=>nc5ket15+oh 1.172e+09 0.00 2.255e+04 rev/ 6.034e+01 1.50 4.588e+04 / c5h10ooh2-1o2<=>nc5ket21+oh 3.000e+11 0.00 2.385e+04 rev/ 8.355e+02 1.88 5.005e+04 / c5h10ooh2-3o2<=>nc5ket23+oh 3.000e+11 0.00 2.385e+04 rev/ 4.039e+03 1.77 4.912e+04 / c5h10ooh2-4o2<=>nc5ket24+oh 3.750e+10 0.00 1.785e+04 rev/ 1.687e+02 1.95 4.391e+04 / c5h10ooh2-5o2<=>nc5ket25+oh 4.689e+09 0.00 1.605e+04 rev/ 2.915e+01 1.89 4.212e+04 / c5h10ooh3-1o2<=>nc5ket31+oh 3.750e+10 0.00 1.785e+04 rev/ 1.964e+02 1.88 4.422e+04 / c5h10ooh3-2o2<=>nc5ket32+oh 3.000e+11 0.00 2.385e+04 rev/ 2.965e+03 1.78 4.939e+04 / nc5ket12<=>nc3h7cho+hco+oh 1.050e+16 0.00 4.160e+04 rev/ 0.000e+00 0.00 0.000e+00 / nc5ket13<=>c2h5cho+ch2cho+oh 1.050e+16 0.00 4.160e+04 rev/ 0.000e+00 0.00 0.000e+00 / nc5ket14<=>ch3cho+ch2ch2cho+oh 1.050e+16 0.00 4.160e+04 rev/ 0.000e+00 0.00 0.000e+00 / nc5ket15<=>ch2o+c3h6cho-1+oh 1.500e+16 0.00 4.200e+04 rev/ 0.000e+00 0.00 0.000e+00 / nc5ket21<=>ch2o+nc3h7co+oh 1.500e+16 0.00 4.200e+04 rev/ 0.000e+00 0.00 0.000e+00 / nc5ket23<=>c2h5cho+ch3co+oh 1.500e+16 0.00 4.200e+04 rev/ 0.000e+00 0.00 0.000e+00 / nc5ket24<=>ch3cho+ch3coch2+oh 1.500e+16 0.00 4.200e+04 rev/ 0.000e+00 0.00 0.000e+00 / nc5ket25<=>ch2o+ch2ch2coch3+oh 1.500e+16 0.00 4.200e+04 rev/ 0.000e+00 0.00 0.000e+00 / nc5ket31<=>ch2o+c2h5coch2+oh 1.500e+16 0.00 4.200e+04 rev/ 0.000e+00 0.00 0.000e+00 / nc5ket32<=>ch3cho+c2h5co+oh 1.050e+16 0.00 4.160e+04 rev/ 0.000e+00 0.00 0.000e+00 / ! ---- ! Following (includes various c5, c6, c7, ic8) were pulled from nc7_2c.mech & ic8_2e.mech ! ---- ic5ketaa = ch2o+c3h6cho-3+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic5ketab = c2h5coch3+hco+oh 9.500E+15 0.00 4.254E+04 rev / 0.000E+00 0.00 0.000E+00 / ic5ketac = ch3cho+ch3chcho+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / ic5ketad = ch2o+ic3h6cho+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic5ketca = ch2o+ch3chcoch3+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic5ketcb = ch3coch3+ch3co+oh 9.500E+15 0.00 4.254E+04 rev / 0.000E+00 0.00 0.000E+00 / ic5ketcd = ch2o+ic3h7co+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic5ketda = ch2o+c3h6cho-2+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic5ketdb = ch3coch3+ch2cho+oh 9.500E+15 0.00 4.254E+04 rev / 0.000E+00 0.00 0.000E+00 / ic5ketdc = ic3h7cho+hco+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / !WJP: species not created: ! neoc5ket = neoc5ketox+oh 1.500E+16 0.00 4.200E+04 ! rev / 1.528E+08 1.73 -3.765E+03 / ! ---- ! The following are commented out as duplicate with the newly updated c1-c5 (EJS) ! ---- ! o2cho = hco+o2 7.766E+26 -3.96 4.423E+04 ! rev / 1.200E+11 0.00 -1.100E+03 / ! c3h8+o2cho = nc3h7+ho2cho 5.520E+04 2.55 1.648E+04 ! rev / 1.187E-08 5.54 -1.920E+03 / ! c3h8+o2cho = ic3h7+ho2cho 1.475E+04 2.60 1.391E+04 ! rev / 7.838E-06 4.65 -3.000E+01 / ! ic4h8+o2cho = ic4h7+ho2cho 1.928E+04 2.60 1.391E+04 ! rev / 6.514E-07 4.90 -3.468E+03 / ! ic4h10+o2cho = ic4h9+ho2cho 2.520E+13 0.00 2.044E+04 ! rev / 1.006E+00 3.06 2.375E+03 / ! ic4h10+o2cho = tc4h9+ho2cho 2.800E+12 0.00 1.601E+04 ! rev / 1.893E+01 2.72 4.678E+03 / ! c4h10+o2cho = pc4h9+ho2cho 1.680E+13 0.00 2.044E+04 ! rev / 3.680E+00 2.99 2.505E+03 / ! c4h10+o2cho = sc4h9+ho2cho 1.120E+13 0.00 1.769E+04 ! rev / 7.595E+03 2.06 4.266E+03 / ! nc5h12+o2cho = c5h11-1+ho2cho 1.680E+13 0.00 2.044E+04 ! rev / 1.368E+00 3.11 2.295E+03 / ! nc5h12+o2cho = c5h11-2+ho2cho 1.120E+13 0.00 1.769E+04 ! rev / 4.306E+03 2.13 4.147E+03 / ! nc5h12+o2cho = c5h11-3+ho2cho 5.600E+12 0.00 1.769E+04 ! rev / 4.318E+03 2.13 4.149E+03 / ic5h12+o2cho = cc5h11+ho2cho 5.600E+12 0.00 1.769E+04 rev / 4.350E+03 2.12 4.135E+03 / ic5h12+o2cho = dc5h11+ho2cho 8.400E+12 0.00 2.044E+04 rev / 3.009E+00 3.01 2.459E+03 / neoc5h12+o2cho = neoc5h11+ho2cho 3.360E+13 0.00 2.044E+04 rev / 1.024E+03 2.13 4.204E+03 / ! ch2o+o2cho = hco+ho2cho 1.990E+12 0.00 1.167E+04 ! rev / 2.331E+02 2.30 4.687E+03 / ! ho2cho = ocho+oh 5.010E+14 0.00 4.015E+04 ! rev / 2.322E+06 2.15 6.550E+02 / ! ocho+m = h+co2+m 2.443E+15 -0.50 2.650E+04 ! rev / 7.500E+13 0.00 2.900E+04 / ! c3h5-a+o2 = c3h4-a+ho2 2.180E+21 -2.85 3.076E+04 ! rev / 2.690E+19 -2.40 2.050E+04 / ! c3h5-a+o2 = ch2cho+ch2o 7.140E+15 -1.21 2.105E+04 ! rev / 4.944E+16 -1.40 8.862E+04 / ! c3h5-a+o2 = c2h2+ch2o+oh 9.720E+29 -5.71 2.145E+04 ! rev / 0.000E+00 0.00 0.000E+00 / ! hcco+o2 = co2+hco 2.400E+11 0.00 -8.540E+02 ! rev / 1.474E+14 0.00 1.336E+05 / ! c3h6+h = c3h5-s+h2 8.040E+05 2.50 1.228E+04 ! rev / 2.393E+03 2.99 5.876E+03 / ! ch2co+oh = ch2oh+co 3.730E+12 0.00 -1.013E+03 ! rev / 9.430E+06 1.66 2.749E+04 / ! ch3+o2 = ch2o+oh 7.470E+11 0.00 1.425E+04 ! rev / 7.778E+11 0.00 6.777E+04 / c2h4+h2 = ch3+ch3 3.767E+12 0.83 8.471E+04 rev / 1.000E+14 0.00 3.200E+04 / ! c3h5-t+o2 = ch2o+ch3co 3.710E+25 -3.96 7.043E+03 ! rev / 1.872E+27 -4.43 1.012E+05 / ! tc3h6cho+ho2 = tc3h6ocho+oh 9.640E+12 0.00 0.000E+00 ! rev / 2.018E+17 -1.20 2.101E+04 / ! tc3h6ocho = ch3coch3+hco 3.980E+13 0.00 9.700E+03 ! rev / 2.173E+08 0.80 1.424E+04 / ! tc3h6cho = ic3h5cho+h 2.879E+16 -0.63 4.128E+04 ! rev / 1.300E+13 0.00 1.200E+03 / ! tc3h6cho = ic3h6co+h 8.876E+16 -0.71 4.435E+04 ! rev / 1.300E+13 0.00 4.800E+03 / ! tc3h6cho+h2 = ic3h7cho+h 2.160E+05 2.38 1.899E+04 ! rev / 1.319E+05 2.47 3.550E+03 / ! ic3h7cho = tc3h6cho+h 2.304E+18 -0.91 9.200E+04 ! rev / 2.000E+14 0.00 0.000E+00 / neoc5h10ooh = ic4h7ooh+ch3 3.386E+18 -1.40 3.003E+04 rev / 1.250E+11 0.00 1.010E+04 / ! ic4h7ooh = ic4h7o+oh 6.400E+15 0.00 4.555E+04 ! rev / 1.000E+13 0.00 0.000E+00 / ! ic4h7oh = ic4h7o+h 5.969E+16 -0.56 1.059E+05 ! rev / 4.000E+13 0.00 0.000E+00 / ! ic4h8oh = ic4h7oh+h 3.709E+14 -0.36 4.079E+04 ! rev / 1.000E+13 0.00 1.200E+03 / ! ic4h7o+h2 = ic4h7oh+h 9.050E+06 2.00 1.783E+04 ! rev / 7.161E+05 2.44 1.631E+04 / ! ic4h7oh = ic4h7+oh 7.310E+16 -0.41 7.970E+04 ! rev / 3.000E+13 0.00 0.000E+00 / ic4h7o+neoc5h12 = ic4h7oh+neoc5h11 5.400E+11 0.00 4.000E+03 rev / 1.000E+10 0.00 9.000E+03 / ! ic4h7o+ch2o = ic4h7oh+hco 1.150E+11 0.00 1.280E+03 ! rev / 3.020E+11 0.00 1.816E+04 / tc3h6cho+neoc5h12 = ic3h7cho+neoc5h11 9.400E+02 3.30 1.984E+04 rev / 7.159E+01 3.22 9.819E+03 / ! tc3h6cho+ch2o = ic3h7cho+hco 2.520E+08 1.90 1.819E+04 ! rev / 1.229E+07 1.99 1.742E+04 / ! tc3h6cho+ic4h8 = ic3h7cho+ic4h7 4.700E+02 3.30 1.984E+04 ! rev / 6.613E+00 3.39 8.672E+03 / ! ic3h6co+oh = ic3h7+co2 1.730E+12 0.00 -1.010E+03 ! rev / 2.577E+14 -0.43 5.548E+04 / ! tc3h6ohcho = tc3h6cho+oh 9.990E+20 -1.46 8.748E+04 ! rev / 5.000E+13 0.00 0.000E+00 / ! tc3h6ohcho = tc3h6oh+hco 5.164E+23 -1.90 7.685E+04 ! rev / 1.810E+13 0.00 0.000E+00 / ! tc3h6oh = ch3coch3+h 5.000E+13 0.00 2.186E+04 ! rev / 1.000E+12 0.00 0.000E+00 / ! tc3h6oh = ic3h5oh+h 6.196E+15 -0.66 4.034E+04 ! rev / 1.300E+13 0.00 1.560E+03 / ! ic3h5oh = c3h5-t+oh 7.369E+19 -0.94 1.091E+05 ! rev / 5.000E+13 0.00 0.000E+00 / ! tc3h6o2cho = tc3h6cho+o2 2.787E+25 -4.07 2.845E+04 ! rev / 1.990E+17 -2.10 0.000E+00 / ! tc3h6o2cho = ic3h5o2hcho 6.000E+11 0.00 2.988E+04 ! rev / 1.390E+12 -0.52 1.480E+04 / ! tc3h6o2cho = tc3h6o2hco 1.000E+11 0.00 2.575E+04 ! rev / 8.258E+11 -0.52 2.280E+04 / ! ic3h5o2hcho = ic3h5cho+ho2 8.944E+20 -2.44 1.503E+04 ! rev / 2.230E+11 0.00 1.060E+04 / ! tc3h6o2hco = ch3coch3+co+oh 4.244E+18 -1.43 4.800E+03 ! rev / 0.000E+00 0.00 0.000E+00 / ! tc3h6oh+o2 = ch3coch3+ho2 2.230E+13 0.00 0.000E+00 ! rev / 6.529E+17 -1.19 2.561E+04 / ! ic3h6co+oh = tc3h6oh+co 2.000E+12 0.00 -1.010E+03 ! rev / 1.009E+09 0.90 3.154E+04 / ! ic4h9o = ic3h7cho+h 4.000E+14 0.00 2.150E+04 ! rev / 1.139E+10 1.08 2.500E+03 / ! ic3h7cho+ho2 = ic3h7co+h2o2 3.000E+12 0.00 1.192E+04 ! rev / 7.707E+12 -0.33 1.199E+04 / ! ic3h7cho+ho2 = tc3h6cho+h2o2 8.000E+10 0.00 1.192E+04 ! rev / 3.366E+12 -0.42 1.105E+04 / ! ic3h7cho+ch3 = ic3h7co+ch4 3.980E+12 0.00 8.700E+03 ! rev / 2.325E+13 -0.06 2.563E+04 / ! ic3h7cho+o = ic3h7co+oh 7.180E+12 0.00 1.389E+03 ! rev / 7.052E+11 -0.06 1.574E+04 / ! ic3h7cho+o2 = ic3h7co+ho2 4.000E+13 0.00 3.760E+04 ! rev / 1.625E+11 0.27 -3.432E+03 / ! ic3h7cho+oh = ic3h7co+h2o 2.690E+10 0.76 -3.400E+02 ! rev / 1.164E+10 0.75 3.120E+04 / ! ic3h7cho+oh = tc3h6cho+h2o 1.684E+12 0.00 -7.810E+02 ! rev / 1.194E+13 -0.09 2.981E+04 / ! ic3h7cho+h = ic3h7co+h2 2.600E+12 0.00 2.600E+03 ! rev / 1.000E+00 0.00 0.000E+00 / ! ic3h7cho = ic3h7+hco 1.129E+17 -0.03 7.976E+04 ! rev / 1.810E+13 0.00 0.000E+00 / ! ic3h7co = ic3h7+co 1.426E+13 -0.04 1.095E+04 ! rev / 1.500E+11 0.00 4.810E+03 / ! ic3h7cho+oh = ic3h6cho+h2o 3.120E+06 2.00 -2.980E+02 ! rev / 6.388E+05 1.99 1.913E+04 / ! ic3h7cho+ho2 = ic3h6cho+h2o2 2.740E+04 2.55 1.550E+04 ! rev / 3.330E+04 2.21 3.468E+03 / ! ic3h7cho+ch3o2 = ic3h6cho+ch3o2h 4.760E+04 2.55 1.649E+04 ! rev / 2.377E+05 2.04 3.742E+03 / ac5h10 = c3h5-t+c2h5 6.247E+22 -1.95 9.940E+04 rev / 1.500E+12 0.00 0.000E+00 / ! tc3h6cho+o2 = ic3h5cho+ho2 2.725E-19 0.00 7.240E+03 ! rev / 1.390E+11 -0.20 1.731E+04 / ! tc3h6cho+o2 = ch3coch3+co+oh 3.620E-20 0.00 0.000E+00 ! rev / 0.000E+00 0.00 0.000E+00 / ! tc3h6cho+ho2 = ic3h7cho+o2 3.675E+12 0.00 1.310E+03 ! rev / 1.236E+14 -0.24 4.335E+04 / ! tc3h6cho+ch3 = ic3h5cho+ch4 3.010E+12 -0.32 -1.310E+02 ! rev / 2.207E+15 -0.85 6.790E+04 / ! ic3h5cho+oh = ic3h5co+h2o 2.690E+10 0.76 -3.400E+02 ! rev / 4.400E+10 0.78 3.608E+04 / ! ic3h5cho+ho2 = ic3h5co+h2o2 1.000E+12 0.00 1.192E+04 ! rev / 9.709E+12 -0.31 1.688E+04 / ! ic3h5cho+ch3 = ic3h5co+ch4 3.980E+12 0.00 8.700E+03 ! rev / 3.928E+13 0.02 3.045E+04 / ! ic3h5cho+o = ic3h5co+oh 7.180E+12 0.00 1.389E+03 ! rev / 1.191E+12 0.02 2.056E+04 / ! ic3h5cho+o2 = ic3h5co+ho2 2.000E+13 0.00 4.070E+04 ! rev / 1.372E+11 0.35 4.484E+03 / ! ic3h5cho+h = ic3h5co+h2 2.600E+12 0.00 2.600E+03 ! rev / 9.822E+11 0.02 2.387E+04 / ! ic3h5co = c3h5-t+co 1.278E+20 -1.89 3.446E+04 ! rev / 1.510E+11 0.00 4.809E+03 / ! ic4h7o+o2 = ic3h5cho+ho2 3.000E+10 0.00 1.649E+03 ! rev / 6.312E+10 -0.14 3.898E+04 / ! ic4h7o+ho2 = ic3h5cho+h2o2 3.000E+11 0.00 0.000E+00 ! rev / 8.930E+14 -0.80 7.850E+04 / ! ic4h7o+ch3 = ic3h5cho+ch4 2.400E+13 0.00 0.000E+00 ! rev / 7.261E+16 -0.47 9.529E+04 / ! ic4h7o+o = ic3h5cho+oh 6.000E+12 0.00 0.000E+00 ! rev / 3.052E+14 -0.47 9.272E+04 / ! ic4h7o+oh = ic3h5cho+h2o 1.810E+13 0.00 0.000E+00 ! rev / 9.076E+15 -0.47 1.100E+05 / ! ic4h7o+h = ic3h5cho+h2 1.990E+13 0.00 0.000E+00 ! rev / 2.305E+15 -0.47 9.481E+04 / ! ic4h7o = ic4h6oh 1.391E+11 0.00 1.560E+04 ! rev / 4.233E+11 -0.16 3.167E+04 / ! ic4h6oh+h2 = ic4h7oh+h 2.160E+04 2.38 1.899E+04 ! rev / 5.614E+02 2.98 1.399E+03 / ! ic4h6oh+ho2 = ic4h7oh+o2 4.192E+13 -0.28 9.000E+00 ! rev / 6.000E+13 0.00 3.990E+04 / ic4h6oh+neoc5h12 = ic4h7oh+neoc5h11 9.400E+02 3.30 1.984E+04 rev / 5.077E-01 3.74 7.668E+03 / ! ic4h6oh+ch2o = ic4h7oh+hco 6.300E+08 1.90 1.819E+04 ! rev / 1.308E+06 2.50 1.527E+04 / ! ic4h6oh+ic4h8 = ic4h7oh+ic4h7 4.700E+02 3.30 1.984E+04 ! rev / 2.814E-01 3.90 6.521E+03 / ! ic4h7oh = ic4h6oh+h 4.902E+16 -0.40 8.985E+04 ! rev / 1.000E+14 0.00 0.000E+00 / ! ic4h7oh+ho2 = ic4h6oh+h2o2 7.922E+02 2.98 1.230E+04 ! rev / 7.830E+05 2.05 1.358E+04 / ! ic4h9o+ho2 = ic3h7cho+h2o2 1.000E+12 0.00 0.000E+00 ! rev / 1.380E+13 -0.25 7.213E+04 / ! ic4h9o+oh = ic3h7cho+h2o 1.810E+13 0.00 0.000E+00 ! rev / 4.209E+13 0.08 1.036E+05 / ! ic4h9o+ch3 = ic3h7cho+ch4 2.400E+13 0.00 0.000E+00 ! rev / 3.368E+14 0.08 8.892E+04 / ! ic4h9o+o = ic3h7cho+oh 6.000E+12 0.00 0.000E+00 ! rev / 1.415E+12 0.08 8.635E+04 / ! ic4h9o+h = ic3h7cho+h2 1.990E+13 0.00 0.000E+00 ! rev / 1.069E+13 0.08 8.844E+04 / ! ic4h8+o2 = ic4h7+ho2 6.000E+12 0.00 3.990E+04 ! rev / 2.209E+12 -0.28 3.000E+01 / ! ic4h8+o = ic3h6co+h+h 1.660E+07 1.76 7.600E+01 ! rev / 0.000E+00 0.00 0.000E+00 / ! ic4h6oh = c3h4-a+ch2oh 1.723E+22 -2.71 5.498E+04 ! rev / 1.000E+11 0.00 9.200E+03 / ! ic3h7+oh = c3h6+h2o 2.410E+13 0.00 0.000E+00 ! rev / 2.985E+12 0.57 8.382E+04 / ! ic3h7+o = ch3coch3+h 4.818E+13 0.00 0.000E+00 ! rev / 1.293E+16 -0.19 7.938E+04 / ! ic3h7+o = ch3cho+ch3 4.818E+13 0.00 0.000E+00 ! rev / 1.279E+11 0.80 8.648E+04 / ! c3h6+h = c3h5-t+h2 4.050E+05 2.50 9.794E+03 ! rev / 2.761E+02 3.19 5.500E+03 / ! c3h6 = c3h5-t+h 5.620E+71 -16.58 1.393E+05 ! rev / 2.032E+64 -14.89 2.755E+04 / ! ic4h8o = ic3h7cho 4.180E+13 0.00 5.272E+04 ! rev / 1.392E+10 0.55 7.205E+04 / neo-c5h10o = ic4h8+ch2o 3.800E+15 0.00 6.070E+04 rev / 3.152E+04 1.99 5.973E+04 / ! ic4h7o = ic3h5cho+h 5.000E+13 0.00 2.910E+04 ! rev / 3.071E+11 0.53 1.647E+04 / ! tc4h8cho = ic3h5cho+ch3 1.000E+13 0.00 2.629E+04 ! rev / 2.230E+11 0.00 1.060E+04 / ! tc4h8cho = ic4h8+hco 8.520E+12 0.00 2.009E+04 ! rev / 1.000E+11 0.00 6.000E+03 / ! o2c4h8cho = tc4h8cho+o2 1.519E+19 -1.44 3.451E+04 ! rev / 2.000E+12 0.00 0.000E+00 / ! o2c4h8cho = o2hc4h8co 2.160E+11 0.00 1.536E+04 ! rev / 1.173E+13 -0.68 1.488E+04 / ! o2hc4h8co = ic4h8o2h-t+co 3.299E+22 -2.72 1.176E+04 ! rev / 1.500E+11 0.00 4.809E+03 / neo-c5h10o+h = tc4h8cho+h2 3.544E+07 2.00 5.000E+03 rev / 0.000E+00 0.00 0.000E+00 / neo-c5h10o+h = ic4h7+ch2o+h2 1.330E+06 2.54 6.756E+03 rev / 0.000E+00 0.00 0.000E+00 / ! ic4h7o+ic4h8 = ic4h7oh+ic4h7 2.700E+11 0.00 4.000E+03 ! rev / 1.000E+10 0.00 9.000E+03 / ! ic4h6oh+ho2 = ch2cch2oh+ch2o+oh 1.446E+13 0.00 0.000E+00 ! rev / 0.000E+00 0.00 0.000E+00 / ! ic4h8+ch2cch2oh = ic4h7+c3h5oh 7.940E+11 0.00 2.050E+04 ! rev / 2.750E+11 -0.05 2.847E+04 / neoc5h12+ch2cch2oh = neoc5h11+c3h5oh 1.590E+12 0.00 2.050E+04 rev / 4.968E+11 -0.22 2.962E+04 / ! c3h5oh+ho2 = ch2cch2oh+h2o2 1.761E+09 0.28 2.259E+04 ! rev / 3.010E+09 0.00 2.583E+03 / ! c3h5oh+oh = ch2cch2oh+h2o 5.060E+12 0.00 5.960E+03 ! rev / 1.457E+12 0.05 1.741E+04 / ! c3h5oh+h = ch2cch2oh+h2 3.900E+05 2.50 5.821E+03 ! rev / 2.594E+04 2.55 2.121E+03 / ! c3h5oh+o2 = ch2cch2oh+ho2 4.000E+13 0.00 6.069E+04 ! rev / 4.833E+10 0.38 -4.920E+02 / ! c3h5oh+ch3 = ch2cch2oh+ch4 2.400E+11 0.00 8.030E+03 ! rev / 4.170E+11 0.05 4.810E+03 / ! ic4h7oh = ch2cch2oh+ch3 1.247E+20 -0.98 9.857E+04 ! rev / 3.000E+13 0.00 0.000E+00 / ! c3h5oh = ch2cch2oh+h 2.835E+19 -1.05 1.111E+05 ! rev / 1.000E+14 0.00 0.000E+00 / ! ch2cch2oh+o2 = ch2oh+co+ch2o 4.335E+12 0.00 0.000E+00 ! rev / 0.000E+00 0.00 0.000E+00 / ! ch2cch2oh = c2h2+ch2oh 2.163E+40 -8.31 4.511E+04 ! rev / 1.610E+40 -8.58 2.033E+04 / ! ch2cch2oh = c3h4-a+oh 6.697E+16 -1.11 4.258E+04 ! rev / 8.500E+12 0.00 2.000E+03 / ! c2h4+ho2 = c2h4o1-2+oh 2.230E+12 0.00 1.719E+04 ! rev / 1.082E+14 -0.17 3.779E+04 / ! nc3h7cho+o2 = nc3h7co+ho2 2.000E+13 0.50 4.220E+04 ! rev / 1.000E+07 0.50 4.000E+03 / ! nc3h7cho+oh = nc3h7co+h2o 2.690E+10 0.76 -3.400E+02 ! rev / 1.852E+10 0.75 3.122E+04 / ! nc3h7cho+h = nc3h7co+h2 4.000E+13 0.00 4.200E+03 ! rev / 1.800E+13 0.00 2.400E+04 / ! nc3h7cho+o = nc3h7co+oh 5.000E+12 0.00 1.790E+03 ! rev / 1.000E+12 0.00 1.900E+04 / ! nc3h7cho+ho2 = nc3h7co+h2o2 2.800E+12 0.00 1.360E+04 ! rev / 1.000E+12 0.00 1.000E+04 / ! nc3h7cho+ch3 = nc3h7co+ch4 1.700E+12 0.00 8.440E+03 ! rev / 1.500E+13 0.00 2.800E+04 / ! nc3h7cho+ch3o = nc3h7co+ch3oh 1.150E+11 0.00 1.280E+03 ! rev / 3.000E+11 0.00 1.800E+04 / ! nc3h7cho+ch3o2 = nc3h7co+ch3o2h 1.000E+12 0.00 9.500E+03 ! rev / 2.500E+10 0.00 1.000E+04 / ! nc3h7cho+oh = c3h6cho-1+h2o 5.270E+09 0.97 1.586E+03 ! rev / 1.089E+09 0.96 2.102E+04 / ! nc3h7cho+oh = c3h6cho-2+h2o 4.670E+07 1.61 -3.500E+01 ! rev / 8.057E+05 1.91 2.194E+04 / ! nc3h7cho+oh = c3h6cho-3+h2o 2.700E+09 1.00 -1.490E+02 ! rev / 6.194E+10 0.75 2.874E+04 / ! nc3h7cho+ho2 = c3h6cho-1+h2o2 9.030E-01 3.65 7.153E+03 ! rev / 1.108E+00 3.31 -4.874E+03 / ! nc3h7cho+ho2 = c3h6cho-2+h2o2 1.475E+04 2.60 1.391E+04 ! rev / 1.511E+03 2.57 4.424E+03 / ! nc3h7cho+ho2 = c3h6cho-3+h2o2 3.610E+03 2.55 1.053E+04 ! rev / 4.916E+05 1.97 7.954E+03 / ! nc3h7cho+ch3o2 = c3h6cho-1+ch3o2h 6.030E+12 0.00 1.938E+04 ! rev / 3.040E+13 -0.51 6.628E+03 / ! nc3h7cho+ch3o2 = c3h6cho-2+ch3o2h 9.630E+03 2.60 1.391E+04 ! rev / 4.053E+03 2.40 3.704E+03 / ! nc3h7cho+ch3o2 = c3h6cho-3+ch3o2h 9.630E+03 2.60 1.151E+04 ! rev / 5.389E+06 1.84 8.212E+03 / ! nc3h7co = nc3h7+co 5.325E+15 -0.86 1.340E+04 ! rev / 1.500E+11 0.00 4.800E+03 / ! c2h5coch3+oh = ch2ch2coch3+h2o 7.550E+09 0.97 1.586E+03 ! rev / 1.527E+09 0.96 2.102E+04 / ! c2h5coch3+oh = ch3chcoch3+h2o 8.450E+11 0.00 -2.280E+02 ! rev / 1.586E+13 -0.23 2.862E+04 / ! c2h5coch3+oh = c2h5coch2+h2o 5.100E+11 0.00 1.192E+03 ! rev / 6.628E+13 -0.70 2.767E+04 / ! c2h5coch3+ho2 = ch2ch2coch3+h2o2 2.380E+04 2.55 1.649E+04 ! rev / 2.857E+04 2.22 4.459E+03 / ! c2h5coch3+ho2 = ch3chcoch3+h2o2 2.000E+11 0.00 8.698E+03 ! rev / 2.229E+13 -0.55 6.080E+03 / ! c2h5coch3+ho2 = c2h5coch2+h2o2 2.380E+04 2.55 1.469E+04 ! rev / 1.836E+07 1.52 9.702E+03 / ! c2h5coch3+o = ch2ch2coch3+oh 2.250E+13 0.00 7.700E+03 ! rev / 4.616E+11 -0.01 9.882E+03 / ! c2h5coch3+o = ch3chcoch3+oh 3.070E+13 0.00 3.400E+03 ! rev / 5.847E+13 -0.23 1.500E+04 / ! c2h5coch3+o = c2h5coch2+oh 5.000E+12 0.00 5.962E+03 ! rev / 6.592E+13 -0.70 1.519E+04 / ! c2h5coch3+h = ch2ch2coch3+h2 9.160E+06 2.00 7.700E+03 ! rev / 4.279E+05 1.99 1.198E+04 / ! c2h5coch3+h = ch3chcoch3+h2 4.460E+06 2.00 3.200E+03 ! rev / 1.934E+07 1.77 1.689E+04 / ! c2h5coch3+h = c2h5coch2+h2 9.300E+12 0.00 6.357E+03 ! rev / 2.792E+14 -0.70 1.768E+04 / ! c2h5coch3+o2 = ch2ch2coch3+ho2 2.050E+13 0.00 5.131E+04 ! rev / 1.740E+10 0.32 -1.895E+03 / ! c2h5coch3+o2 = ch3chcoch3+ho2 1.550E+13 0.00 4.197E+04 ! rev / 1.221E+12 0.10 -1.822E+03 / ! c2h5coch3+o2 = c2h5coch2+ho2 2.050E+13 0.00 4.915E+04 ! rev / 1.118E+13 -0.37 2.988E+03 / ! c2h5coch3+ch3 = ch2ch2coch3+ch4 3.190E+01 3.17 7.172E+03 ! rev / 3.893E+01 3.16 1.193E+04 / ! c2h5coch3+ch3 = ch3chcoch3+ch4 1.740E+00 3.46 3.680E+03 ! rev / 1.971E+02 3.23 1.785E+04 / ! c2h5coch3+ch3 = c2h5coch2+ch4 1.620E+11 0.00 9.630E+03 ! rev / 1.270E+14 -0.70 2.143E+04 / ! c2h5coch3+ch3o = ch2ch2coch3+ch3oh 2.170E+11 0.00 6.460E+03 ! rev / 4.887E+09 0.02 9.007E+03 / ! c2h5coch3+ch3o = ch3chcoch3+ch3oh 1.450E+11 0.00 2.771E+03 ! rev / 3.031E+11 -0.20 1.473E+04 / ! c2h5coch3+ch3o = c2h5coch2+ch3oh 2.170E+11 0.00 4.660E+03 ! rev / 3.140E+12 -0.68 1.425E+04 / ! c2h5coch3+ch3o2 = ch2ch2coch3+ch3o2h 3.010E+12 0.00 1.938E+04 ! rev / 7.525E+12 -0.51 4.329E+03 / ! c2h5coch3+ch3o2 = ch3chcoch3+ch3o2h 2.000E+12 0.00 1.525E+04 ! rev / 4.641E+14 -0.73 9.612E+03 / ! c2h5coch3+ch3o2 = c2h5coch2+ch3o2h 3.010E+12 0.00 1.758E+04 ! rev / 4.836E+15 -1.20 9.572E+03 / ! c2h5coch3+c2h3 = ch2ch2coch3+c2h4 5.000E+11 0.00 1.040E+04 ! rev / 3.436E+08 0.82 1.403E+04 / ! c2h5coch3+c2h3 = ch3chcoch3+c2h4 3.000E+11 0.00 3.400E+03 ! rev / 1.914E+10 0.60 1.644E+04 / ! c2h5coch3+c2h3 = c2h5coch2+c2h4 6.150E+10 0.00 4.278E+03 ! rev / 2.716E+10 0.13 1.495E+04 / ! c2h5coch3+c2h5 = ch2ch2coch3+c2h6 5.000E+10 0.00 1.340E+04 ! rev / 9.549E+12 -0.57 1.399E+04 / ! c2h5coch3+c2h5 = ch3chcoch3+c2h6 3.000E+10 0.00 8.600E+03 ! rev / 5.319E+14 -0.79 1.860E+04 / ! c2h5coch3+c2h5 = c2h5coch2+c2h6 5.000E+10 0.00 1.160E+04 ! rev / 6.136E+15 -1.26 1.923E+04 / ! ch3choococh3 = ch3chcoch3+o2 1.372E+17 -1.69 2.846E+04 ! rev / 1.000E+11 0.00 0.000E+00 / ! ch3choococh3 = ch2choohcoch3 8.900E+12 0.00 2.970E+04 ! rev / 4.703E+13 -0.52 1.696E+04 / ! ch2choohcoch3 = c2h3coch3+ho2 2.026E+19 -2.35 1.413E+04 ! rev / 7.000E+10 0.00 7.800E+03 / ic3h6co+h = ic3h7+co 4.400E+12 0.00 1.459E+03 rev / 0.000E+00 0.00 0.000E+00 / ic3h6co+o = ch3coch3+co 3.200E+12 0.00 -4.370E+02 rev / 0.000E+00 0.00 0.000E+00 / ! ch3chco+oh = c2h5+co2 1.730E+12 0.00 -1.010E+03 ! rev / 0.000E+00 0.00 0.000E+00 / ! ch3chco+oh = sc2h4oh+co 2.000E+12 0.00 -1.010E+03 ! rev / 0.000E+00 0.00 0.000E+00 / ! ch3chco+h = c2h5+co 4.400E+12 0.00 1.459E+03 ! rev / 0.000E+00 0.00 0.000E+00 / ! ch3chco+o = ch3cho+co 3.200E+12 0.00 -4.370E+02 ! rev / 0.000E+00 0.00 0.000E+00 / ! ch2ch2cho = c2h4+hco 3.127E+13 -0.52 2.459E+04 ! rev / 1.500E+11 0.00 8.300E+03 / ! ch2ch2coch3 = c2h4+ch3co 5.970E+12 0.00 2.073E+04 ! rev / 2.110E+11 0.00 7.350E+03 / ! c2h5coch2 = ch2co+c2h5 1.570E+13 0.00 3.000E+04 ! rev / 2.110E+11 0.00 7.350E+03 / ! c2h5chco+oh = nc3h7+co2 3.730E+12 0.00 -1.010E+03 ! rev / 0.000E+00 0.00 0.000E+00 / ! c2h5chco+h = nc3h7+co 4.400E+12 0.00 1.459E+03 ! rev / 0.000E+00 0.00 0.000E+00 / ! c2h5chco+o = c3h6+co2 3.200E+12 0.00 -4.370E+02 ! rev / 0.000E+00 0.00 0.000E+00 / ch3chcho+ho2 = c2h5cho+o2 7.350E+12 0.00 1.310E+03 rev / 8.071E+13 -0.08 4.507E+04 / ch3chcho+ho2 = ch3chocho+oh 9.640E+12 0.00 0.000E+00 rev / 1.552E+16 -0.96 2.174E+04 / ch3chocho = ch3cho+hco 3.980E+13 0.00 9.700E+03 rev / 4.335E+05 1.72 8.282E+03 / ch3chcho = c2h3cho+h 3.515E+15 -0.51 4.106E+04 rev / 6.500E+12 0.00 2.900E+03 / ch3chcho = ch3chco+h 1.135E+16 -0.66 4.031E+04 rev / 5.000E+12 0.00 1.200E+03 / ch3chcho+h2 = c2h5cho+h 2.160E+05 2.38 1.899E+04 rev / 4.309E+04 2.63 5.265E+03 / c2h5cho+ho2 = ch3chcho+h2o2 8.000E+10 0.00 1.192E+04 rev / 1.031E+13 -0.57 9.337E+03 / ch3chcho+o2 = ch3chco+ho2 1.810E+11 0.00 1.840E+03 rev / 2.731E+10 -0.01 1.269E+04 / ch3chcho+o2 = c2h3cho+ho2 2.725E+11 0.00 7.240E+03 rev / 1.726E+11 -0.16 1.904E+04 / ch3chcho+o2 = ch3cho+co+oh 3.620E+10 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ! sc3h5cho+ho2 = sc3h5co+h2o2 1.000E+12 0.00 1.192E+04 ! rev / 1.066E+13 -0.32 1.789E+04 / ! sc3h5cho+ch3 = sc3h5co+ch4 3.980E+12 0.00 8.700E+03 ! rev / 4.313E+13 0.01 3.146E+04 / ! sc3h5cho+o = sc3h5co+oh 7.180E+12 0.00 1.389E+03 ! rev / 1.308E+12 0.01 2.157E+04 / ! sc3h5cho+o2 = sc3h5co+ho2 4.000E+13 0.00 3.760E+04 ! rev / 3.014E+11 0.34 2.394E+03 / ! sc3h5cho+h = sc3h5co+h2 2.600E+12 0.00 2.600E+03 ! rev / 1.079E+12 0.01 2.488E+04 / ! sc3h5cho+oh = sc3h5co+h2o 2.690E+10 0.76 -3.400E+02 ! rev / 4.831E+10 0.77 3.709E+04 / ! sc3h5co = c3h5-s+co 8.600E+15 0.00 2.300E+04 ! rev / 1.000E+11 0.00 6.000E+03 / ic3h5coch3 = ic3h5co+ch3 2.200E+17 -0.51 7.522E+04 rev / 9.640E+12 0.00 0.000E+00 / ic3h5coch3 = c3h5-t+ch3co 6.070E+24 -2.21 9.696E+04 rev / 9.640E+12 0.00 0.000E+00 / ic3h5coch3+oh = ic3h5coch2+h2o 5.100E+11 0.00 1.192E+03 rev / 6.436E+13 -0.70 2.766E+04 / ic3h5coch3+o = ic3h5coch2+oh 5.000E+12 0.00 5.962E+03 rev / 6.401E+13 -0.70 1.518E+04 / ic3h5coch3+h = ic3h5coch2+h2 9.300E+12 0.00 6.357E+03 rev / 2.711E+14 -0.70 1.767E+04 / ic3h5coch3+ch3 = ic3h5coch2+ch4 1.620E+11 0.00 9.630E+03 rev / 1.234E+14 -0.70 2.142E+04 / ic3h5coch3+ho2 = ic3h5coch2+h2o2 8.500E+12 0.00 2.046E+04 rev / 1.000E+11 0.00 8.000E+03 / ic3h5coch3+o2 = ic3h5coch2+ho2 6.000E+13 0.00 4.600E+04 rev / 2.000E+12 0.00 2.000E+03 / ic3h5coch2 = c3h5-t+ch2co 1.000E+14 0.00 3.100E+04 rev / 1.000E+11 0.00 6.000E+03 / ic3h5coch3+oh = ac3h4coch3+h2o 3.120E+06 2.00 -2.980E+02 rev / 2.679E+08 1.39 3.246E+04 / ic3h5coch3+o = ac3h4coch3+oh 6.030E+10 0.70 7.633E+03 rev / 5.252E+11 0.09 2.314E+04 / ic3h5coch3+h = ac3h4coch3+h2 1.730E+05 2.50 2.492E+03 rev / 3.431E+06 1.89 2.009E+04 / ic3h5coch3+ch3 = ac3h4coch3+ch4 2.210E+00 3.50 5.675E+03 rev / 1.145E+03 2.89 2.376E+04 / ic3h5coch3+ho2 = ac3h4coch3+h2o2 9.640E+03 2.60 1.391E+04 rev / 4.913E+06 1.66 1.520E+04 / ic3h5coch3+o2 = ac3h4coch3+ho2 6.030E+13 0.00 4.759E+04 rev / 2.172E+13 -0.28 7.712E+03 / ic3h5coch3+oh = sc3h5coch2+h2o 5.100E+11 0.00 1.192E+03 rev / 1.753E+13 -0.57 2.859E+04 / ic3h5coch3+ho2 = sc3h5coch2+h2o2 8.500E+12 0.00 2.046E+04 rev / 1.734E+15 -0.90 1.639E+04 / ic3h5coch3+ch3o2 = ac3h4coch3+ch3o2h 3.010E+12 0.00 1.938E+04 rev / 3.087E+16 -1.28 1.907E+04 / ic3h5coch3+ch3o2 = sc3h5coch2+ch3o2h 3.010E+12 0.00 1.938E+04 rev / 2.523E+15 -1.07 1.459E+04 / sc3h5coch2 = ch2co+c3h5-s 1.777E+19 -1.65 5.940E+04 rev / 1.000E+11 0.00 1.190E+04 / ac3h4coch3 = c3h4-a+ch3co 1.400E+13 0.00 6.000E+04 rev / 2.684E+00 2.93 1.230E+04 / ! ch3chcoch3 = c2h3coch3+h 3.417E+16 -0.82 4.177E+04 ! rev / 5.000E+12 0.00 1.200E+03 / ! ch3chcoch3 = ch3chco+ch3 1.406E+15 -0.44 3.834E+04 ! rev / 1.230E+11 0.00 7.800E+03 / ! c3h6cho-3 = c2h5chco+h 8.431E+15 -0.60 4.040E+04 ! rev / 5.000E+12 0.00 1.200E+03 / ! c3h6cho-3 = c2h3cho+ch3 3.174E+14 -0.39 2.990E+04 ! rev / 1.230E+11 0.00 7.800E+03 / ! c3h6cho-2 = sc3h5cho+h 4.947E+12 -0.15 3.130E+04 ! rev / 5.000E+12 0.00 2.900E+03 / ! c3h6cho-2 = c3h6+hco 8.249E+12 -0.18 2.190E+04 ! rev / 1.000E+11 0.00 6.000E+03 / ! c3h6cho-1 = c2h4+ch2cho 7.400E+11 0.00 2.197E+04 ! rev / 2.110E+11 0.00 7.350E+03 / ! ic3h6cho = c3h6+hco 1.031E+15 -0.62 2.317E+04 ! rev / 1.000E+11 0.00 7.800E+03 / ! ic3h6cho = c2h3cho+ch3 2.425E+13 -0.27 2.247E+04 ! rev / 1.000E+11 0.00 7.800E+03 / c2h5coc2h5+oh = c2h5coc2h4p+h2o 1.054E+10 0.97 1.586E+03 rev / 1.194E+09 0.95 2.103E+04 / c2h5coc2h5+oh = c2h5coc2h4s+h2o 1.690E+12 0.00 -2.280E+02 rev / 3.296E+13 -0.32 2.874E+04 / c2h5coc2h5+ho2 = c2h5coc2h4p+h2o2 4.760E+04 2.55 1.649E+04 rev / 3.201E+04 2.20 4.472E+03 / c2h5coc2h5+ho2 = c2h5coc2h4s+h2o2 4.000E+11 0.00 8.698E+03 rev / 4.631E+13 -0.65 6.200E+03 / c2h5coc2h5+o2 = c2h5coc2h4p+ho2 4.100E+13 0.00 5.131E+04 rev / 1.949E+10 0.31 -1.882E+03 / c2h5coc2h5+o2 = c2h5coc2h4s+ho2 3.100E+13 0.00 4.197E+04 rev / 2.537E+12 0.00 -1.702E+03 / c2h5coc2h5+h = c2h5coc2h4p+h2 1.832E+07 2.00 7.700E+03 rev / 4.794E+05 1.98 1.199E+04 / c2h5coc2h5+h = c2h5coc2h4s+h2 8.960E+06 2.00 3.200E+03 rev / 4.036E+07 1.68 1.701E+04 / c2h5coc2h5+c2h3 = c2h5coc2h4p+c2h4 1.000E+12 0.00 1.040E+04 rev / 3.850E+08 0.81 1.404E+04 / c2h5coc2h5+c2h3 = c2h5coc2h4s+c2h4 6.000E+11 0.00 5.600E+03 rev / 3.976E+10 0.50 1.876E+04 / c2h5coc2h5+c2h5 = c2h5coc2h4p+c2h6 1.000E+11 0.00 1.340E+04 rev / 1.070E+13 -0.58 1.400E+04 / c2h5coc2h5+c2h5 = c2h5coc2h4s+c2h6 6.000E+10 0.00 8.600E+03 rev / 1.105E+15 -0.89 1.872E+04 / c2h5coc2h5+ch3o = c2h5coc2h4p+ch3oh 4.340E+11 0.00 6.460E+03 rev / 5.475E+09 0.00 9.020E+03 / c2h5coc2h5+ch3o = c2h5coc2h4s+ch3oh 2.900E+11 0.00 2.771E+03 rev / 6.298E+11 -0.30 1.485E+04 / c2h5coc2h5+ch3o2 = c2h5coc2h4p+ch3o2h 6.020E+12 0.00 1.938E+04 rev / 1.664E+13 -0.52 6.642E+03 / c2h5coc2h5+ch3o2 = c2h5coc2h4s+ch3o2h 4.000E+12 0.00 1.525E+04 rev / 1.903E+15 -0.83 1.203E+04 / c2h5coc2h4s = c2h5coc2h3+h 8.704E+16 -0.82 4.213E+04 rev / 1.300E+13 0.00 1.560E+03 / c2h5coc2h4p = c2h5co+c2h4 1.548E+17 -1.46 2.784E+04 rev / 7.000E+10 0.00 9.600E+03 / c2h5coc2h3+oh = c2h5coch2+ch2o 1.000E+10 0.00 0.000E+00 rev / 1.673E+11 -0.39 1.822E+04 / c2h5coc2h3+oh = pc2h4coc2h3+h2o 7.550E+09 0.97 1.586E+03 rev / 1.285E+08 2.53 2.021E+04 / c2h5coc2h3+oh = sc2h4coc2h3+h2o 8.450E+11 0.00 -2.280E+02 rev / 1.350E+13 -0.20 2.860E+04 / c2h5coc2h3+ho2 = c2h5co+ch2cho+oh 6.030E+09 0.00 7.949E+03 rev / 1.000E+00 0.00 0.000E+00 / c2h5coc2h3+ho2 = pc2h4coc2h3+h2o2 2.380E+04 2.55 1.649E+04 rev / 2.405E+03 3.78 3.652E+03 / c2h5coc2h3+ho2 = sc2h4coc2h3+h2o2 2.000E+11 0.00 8.698E+03 rev / 1.896E+13 -0.53 6.065E+03 / c2h5coc2h3+ch3o2 = c2h5co+ch2cho+ch3o 3.970E+11 0.00 1.705E+04 rev / 1.000E+00 0.00 0.000E+00 / c2h5coc2h3+ch3o2 = pc2h4coc2h3+ch3o2h 3.010E+12 0.00 1.938E+04 rev / 1.250E+12 1.06 5.822E+03 / c2h5coc2h3+ch3o2 = sc2h4coc2h3+ch3o2h 2.000E+12 0.00 1.525E+04 rev / 7.793E+14 -0.71 1.190E+04 / pc2h4coc2h3 = c2h3co+c2h4 5.263E+14 0.38 2.146E+04 rev / 8.000E+10 0.00 1.130E+04 / sc2h4coc2h3 = ch3chco+c2h3 1.637E+16 -0.74 5.459E+04 rev / 8.000E+10 0.00 1.260E+04 / ic3h6chcoch3+oh = ac3h5chcoch3+h2o 1.530E+08 1.53 8.775E+03 rev / 1.339E+10 1.01 4.143E+04 / ic3h6chcoch3+oh = ic3h6chcoch2+h2o 5.100E+11 0.00 1.192E+03 rev / 6.120E+07 -0.46 2.807E+04 / ic3h6chcoch3+oh = ic3h7cho+ch3co 1.000E+11 0.00 0.000E+00 rev / 3.844E+06 1.02 1.555E+04 / ic3h6chcoch3+ho2 = ac3h5chcoch3+h2o2 2.740E+04 2.55 1.550E+04 rev / 1.423E+07 1.71 1.669E+04 / ic3h6chcoch3+ho2 = ic3h6chcoch2+h2o2 2.380E+04 2.55 1.469E+04 rev / 1.695E+01 1.76 1.011E+04 / ic3h6chcoch3+ch3o2 = ac3h5chcoch3+ch3o2h 5.000E+10 0.00 1.192E+04 rev / 1.067E+14 -1.02 1.239E+04 / ic3h6chcoch3+ch3o2 = ic3h6chcoch2+ch3o2h 3.010E+12 0.00 1.758E+04 rev / 8.811E+09 -0.96 1.227E+04 / ac3h5chcoch3+ho2 = ic3h5cho+ch3co+oh 1.000E+12 0.00 0.000E+00 rev / 1.000E+00 0.00 0.000E+00 / ic3h6chcoch2 = ic4h7+ch2co 1.401E+14 -1.64 5.075E+04 rev / 8.000E+10 0.00 1.190E+04 / nc3h7coch3+oh = c3h6coch3-1+h2o 2.065E+07 1.73 7.530E+02 rev / 3.604E+06 1.75 2.017E+04 / nc3h7coch3+oh = c3h6coch3-2+h2o 3.615E+07 1.64 -2.470E+02 rev / 3.668E+05 2.01 2.166E+04 / nc3h7coch3+oh = c3h6coch3-3+h2o 8.450E+11 0.00 -2.280E+02 rev / 2.368E+13 -0.28 2.870E+04 / nc3h7coch3+oh = nc3h7coch2+h2o 5.100E+11 0.00 1.192E+03 rev / 9.286E+13 -0.74 2.773E+04 / nc3h7coch3+ho2 = c3h6coch3-1+h2o2 2.380E+04 2.55 1.649E+04 rev / 2.465E+04 2.24 4.442E+03 / nc3h7coch3+ho2 = c3h6coch3-2+h2o2 5.600E+12 0.00 1.770E+04 rev / 3.373E+11 0.05 8.142E+03 / nc3h7coch3+ho2 = c3h6coch3-3+h2o2 2.000E+11 0.00 8.698E+03 rev / 3.327E+13 -0.60 6.160E+03 / nc3h7coch3+ho2 = nc3h7coch2+h2o2 2.380E+04 2.55 1.469E+04 rev / 2.572E+07 1.48 9.762E+03 / nc3h7coch3+ch3o2 = c3h6coch3-1+ch3o2h 3.010E+12 0.00 1.938E+04 rev / 1.281E+13 -0.49 6.607E+03 / nc3h7coch3+ch3o2 = c3h6coch3-2+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 4.926E+11 -0.13 6.774E+03 / nc3h7coch3+ch3o2 = c3h6coch3-3+ch3o2h 2.000E+12 0.00 1.525E+04 rev / 1.367E+15 -0.78 1.199E+04 / nc3h7coch3+ch3o2 = nc3h7coch2+ch3o2h 3.010E+12 0.00 1.758E+04 rev / 1.337E+16 -1.25 1.193E+04 / c3h6coch3-1 = c2h4+ch3coch2 2.904E+16 -1.21 2.700E+04 rev / 1.000E+11 0.00 8.600E+03 / c3h6coch3-2 = c3h6+ch3co 2.719E+16 -1.05 2.559E+04 rev / 1.000E+11 0.00 7.800E+03 / c3h6coch3-3 = c2h3coch3+ch3 9.615E+15 -0.75 3.239E+04 rev / 1.000E+11 0.00 7.800E+03 / nc3h7coch2 = nc3h7+ch2co 1.226E+18 -1.40 4.345E+04 rev / 1.000E+11 0.00 1.160E+04 / ic3h7coch3+oh = ic3h6coch3+h2o 1.530E+08 1.53 8.775E+03 rev / 4.784E+07 1.46 2.827E+04 / ic3h7coch3+oh = tc3h6coch3+h2o 1.684E+12 0.00 -7.810E+02 rev / 2.420E+13 -0.18 2.992E+04 / ic3h7coch3+oh = ic3h7coch2+h2o 5.100E+11 0.00 1.192E+03 rev / 8.225E+13 -0.73 2.770E+04 / ic3h7coch3+ho2 = ic3h6coch3+h2o2 2.740E+04 2.55 1.550E+04 rev / 5.086E+04 2.16 3.532E+03 / ic3h7coch3+ho2 = tc3h6coch3+h2o2 8.000E+10 0.00 1.192E+04 rev / 6.824E+12 -0.51 1.116E+04 / ic3h7coch3+ho2 = ic3h7coch2+h2o2 1.380E+04 2.55 1.550E+04 rev / 1.321E+07 1.49 1.054E+04 / ic3h7coch3+ch3o2 = ic3h6coch3+ch3o2h 2.000E+04 2.55 1.550E+04 rev / 1.526E+05 1.98 2.812E+03 / ic3h7coch3+ch3o2 = tc3h6coch3+ch3o2h 3.610E+03 2.55 8.032E+03 rev / 1.265E+06 1.86 6.554E+03 / ic3h7coch3+ch3o2 = ic3h7coch2+ch3o2h 3.010E+12 0.00 1.758E+04 rev / 1.184E+16 -1.23 1.190E+04 / tc3h6coch3+o2 = ch3coch3+ch2co+oh 3.620E+10 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / tc3h6coch3+o2 = ic3h5coch3+ho2 2.725E+11 0.00 7.240E+03 rev / 6.631E+09 0.17 1.482E+04 / tc3h6coch3 = ic3h5coch3+h 1.830E+17 -0.84 4.394E+04 rev / 1.300E+13 0.00 1.560E+03 / tc3h6coch3 = ic3h6co+ch3 2.440E+15 -0.42 4.150E+04 rev / 1.230E+11 0.00 1.060E+04 / ic3h7coch2 = ic3h7+ch2co 2.880E+15 -0.54 3.994E+04 rev / 8.000E+10 0.00 1.060E+04 / ic3h6coch3 = c3h6+ch3co 5.490E+18 -1.58 2.796E+04 rev / 8.000E+10 0.00 1.060E+04 / nc3h7coc2h5+oh = c3h6coc2h5-1+h2o 2.065E+07 1.73 7.530E+02 rev / 5.173E+06 1.70 2.022E+04 / nc3h7coc2h5+oh = c3h6coc2h5-2+h2o 3.615E+07 1.64 -2.470E+02 rev / 7.233E+05 1.92 2.176E+04 / nc3h7coc2h5+oh = c3h6coc2h5-3+h2o 8.450E+11 0.00 -2.280E+02 rev / 3.313E+13 -0.32 2.874E+04 / nc3h7coc2h5+oh = nc3h7coc2h4p+h2o 5.100E+11 0.00 1.192E+03 rev / 1.278E+11 -0.03 2.066E+04 / nc3h7coc2h5+oh = nc3h7coc2h4s+h2o 8.450E+11 0.00 -2.280E+02 rev / 3.313E+13 -0.32 2.874E+04 / nc3h7coc2h5+ho2 = c3h6coc2h5-1+h2o2 2.380E+04 2.55 1.649E+04 rev / 3.539E+04 2.19 4.492E+03 / nc3h7coc2h5+ho2 = c3h6coc2h5-2+h2o2 5.600E+12 0.00 1.770E+04 rev / 6.652E+11 -0.05 8.242E+03 / nc3h7coc2h5+ho2 = c3h6coc2h5-3+h2o2 2.000E+11 0.00 8.698E+03 rev / 4.654E+13 -0.65 6.200E+03 / nc3h7coc2h5+ho2 = nc3h7coc2h4p+h2o2 2.380E+04 2.55 1.469E+04 rev / 3.539E+04 2.19 2.692E+03 / nc3h7coc2h5+ho2 = nc3h7coc2h4s+h2o2 2.000E+11 0.00 8.698E+03 rev / 4.654E+13 -0.65 6.200E+03 / nc3h7coc2h5+ch3o2 = c3h6coc2h5-1+ch3o2h 3.010E+12 0.00 1.938E+04 rev / 1.839E+13 -0.54 6.657E+03 / nc3h7coc2h5+ch3o2 = c3h6coc2h5-2+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 9.713E+11 -0.22 6.874E+03 / nc3h7coc2h5+ch3o2 = c3h6coc2h5-3+ch3o2h 2.000E+12 0.00 1.525E+04 rev / 1.913E+15 -0.83 1.203E+04 / nc3h7coc2h5+ch3o2 = nc3h7coc2h4p+ch3o2h 3.010E+12 0.00 1.758E+04 rev / 1.839E+13 -0.54 4.862E+03 / nc3h7coc2h5+ch3o2 = nc3h7coc2h4s+ch3o2h 2.000E+12 0.00 1.525E+04 rev / 1.913E+15 -0.83 1.203E+04 / c3h6coc2h5-1 = c2h4+c2h5coch2 2.218E+15 -0.84 2.359E+04 rev / 2.500E+11 0.00 7.800E+03 / c3h6coc2h5-2 = c3h6+c2h5co 4.051E+16 -1.11 2.615E+04 rev / 1.000E+11 0.00 8.300E+03 / c3h6coc2h5-3 = c2h5coc2h3+ch3 2.915E+15 -0.68 3.230E+04 rev / 1.000E+11 0.00 7.800E+03 / nc3h7coc2h4p = nc3h7co+c2h4 5.398E+17 -1.45 2.604E+04 rev / 2.500E+11 0.00 7.800E+03 / nc3h7coc2h4s = ch3chco+nc3h7 1.973E+19 -1.49 4.286E+04 rev / 1.000E+11 0.00 1.060E+04 / ic3h7coc2h5+oh = ic3h6coc2h5+h2o 1.530E+08 1.53 8.775E+03 rev / 3.119E+07 1.52 2.821E+04 / ic3h7coc2h5+oh = tc3h6coc2h5+h2o 1.684E+12 0.00 -7.810E+02 rev / 2.480E+13 -0.19 2.992E+04 / ic3h7coc2h5+oh = ic3h7coc2h4p+h2o 5.100E+11 0.00 1.192E+03 rev / 1.040E+11 -0.01 2.063E+04 / ic3h7coc2h5+oh = ic3h7coc2h4s+h2o 4.670E+07 1.61 -3.500E+01 rev / 1.064E+09 1.36 2.884E+04 / ic3h7coc2h5+ho2 = ic3h6coc2h5+h2o2 2.740E+04 2.55 1.550E+04 rev / 3.315E+04 2.22 3.472E+03 / ic3h7coc2h5+ho2 = tc3h6coc2h5+h2o2 8.000E+10 0.00 1.192E+04 rev / 6.993E+12 -0.51 1.116E+04 / ic3h7coc2h5+ho2 = ic3h7coc2h4p+h2o2 1.380E+04 2.55 1.550E+04 rev / 1.670E+04 2.22 3.472E+03 / ic3h7coc2h5+ho2 = ic3h7coc2h4s+h2o2 1.475E+04 2.60 1.391E+04 rev / 1.994E+06 2.02 1.132E+04 / ic3h7coc2h5+ch3o2 = ic3h6coc2h5+ch3o2h 2.000E+04 2.55 1.550E+04 rev / 9.945E+04 2.04 2.752E+03 / ic3h7coc2h5+ch3o2 = tc3h6coc2h5+ch3o2h 3.610E+03 2.55 8.032E+03 rev / 1.297E+06 1.86 6.554E+03 / ic3h7coc2h5+ch3o2 = ic3h7coc2h4p+ch3o2h 6.030E+12 0.00 1.938E+04 rev / 2.998E+13 -0.51 6.627E+03 / ic3h7coc2h5+ch3o2 = ic3h7coc2h4s+ch3o2h 1.770E+12 0.00 1.705E+04 rev / 9.834E+14 -0.76 1.374E+04 / ic3h6coc2h5 = c3h6+c2h5co 7.391E+18 -1.59 2.568E+04 rev / 1.000E+11 0.00 8.300E+03 / tc3h6coc2h5 = ic3h5coc2h5+h 4.683E+17 -0.85 4.389E+04 rev / 3.100E+13 0.00 1.500E+03 / ic3h7coc2h4p = ic3h7co+c2h4 1.188E+18 -1.51 2.611E+04 rev / 2.500E+11 0.00 7.800E+03 / ic3h7coc2h4s = ch3chco+ic3h7 8.306E+16 -0.68 4.041E+04 rev / 1.000E+11 0.00 1.060E+04 / ic3h7coc2h3+oh = ic3h6coc2h3+h2o 1.530E+08 1.53 8.775E+03 rev / 3.039E+07 1.53 2.821E+04 / ic3h7coc2h3+oh = tc3h6coc2h3+h2o 1.684E+12 0.00 -7.810E+02 rev / 1.073E+10 0.49 2.321E+04 / ic3h7coc2h3+oh = ch3cho+ic3h7co 1.530E+08 1.53 8.775E+03 rev / 1.013E+03 2.76 2.841E+04 / ic3h7coc2h3+ho2 = ic3h6coc2h3+h2o2 2.740E+04 2.55 1.550E+04 rev / 3.231E+04 2.22 3.467E+03 / ic3h7coc2h3+ho2 = tc3h6coc2h3+h2o2 8.000E+10 0.00 1.192E+04 rev / 3.027E+09 0.16 4.451E+03 / ic3h7coc2h3+ho2 = ch2cho+ic3h7co+oh 6.030E+09 0.00 7.949E+03 rev / 1.000E+00 0.00 0.000E+00 / ic3h7coc2h3+ch3o2 = ic3h6coc2h3+ch3o2h 2.000E+04 2.55 1.550E+04 rev / 9.691E+04 2.04 2.747E+03 / ic3h7coc2h3+ch3o2 = tc3h6coc2h3+ch3o2h 3.610E+03 2.55 8.032E+03 rev / 5.612E+02 2.53 -1.568E+02 / ic3h7coc2h3+ch3o2 = ch2cho+ic3h7co+ch3o 3.970E+11 0.00 1.705E+04 rev / 1.000E+00 0.00 0.000E+00 / ic3h6coc2h3 = c3h6+c2h3co 1.119E+17 -1.24 2.060E+04 rev / 8.000E+10 0.00 1.060E+04 / tc3h6coc2h3 = ic3h6co+c2h3 1.460E+13 -0.06 4.725E+04 rev / 8.000E+10 0.00 1.160E+04 / ic3h5coc2h5+oh = ac3h4coc2h5+h2o 3.120E+06 2.00 -2.980E+02 rev / 3.534E+08 1.45 3.240E+04 / ic3h5coc2h5+oh = ic3h5coc2h4p+h2o 5.100E+11 0.00 1.192E+03 rev / 1.028E+11 0.00 2.062E+04 / ic3h5coc2h5+oh = ic3h5coc2h4s+h2o 4.670E+07 1.61 -3.500E+01 rev / 8.211E+08 1.39 2.881E+04 / ic3h5coc2h5+oh = ch3coch3+c2h5co 1.000E+12 0.00 0.000E+00 rev / 6.042E+10 0.15 2.655E+04 / ic3h5coc2h5+ho2 = ac3h4coc2h5+h2o2 9.640E+03 2.60 1.391E+04 rev / 6.482E+06 1.72 1.514E+04 / ic3h5coc2h5+ho2 = ic3h5coc2h4p+h2o2 1.380E+04 2.55 1.550E+04 rev / 1.652E+04 2.22 3.467E+03 / ic3h5coc2h5+ho2 = ic3h5coc2h4s+h2o2 1.475E+04 2.60 1.391E+04 rev / 1.539E+06 2.06 1.129E+04 / ic3h5coc2h5+ch3o2 = ac3h4coc2h5+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 5.499E+15 -1.05 1.756E+04 / ic3h5coc2h5+ch3o2 = ic3h5coc2h4p+ch3o2h 6.030E+12 0.00 1.938E+04 rev / 2.966E+13 -0.51 6.622E+03 / ic3h5coc2h5+ch3o2 = ic3h5coc2h4s+ch3o2h 1.770E+12 0.00 1.705E+04 rev / 7.591E+14 -0.72 1.371E+04 / ac3h4coc2h5 = c3h4-a+c2h5co 8.689E+23 -2.93 5.730E+04 rev / 8.000E+10 0.00 9.600E+03 / ic3h5coc2h4p = c2h4+ic3h5co 2.874E+16 -1.24 1.883E+04 rev / 2.500E+11 0.00 7.800E+03 / ic3h5coc2h4s = ch3chco+c3h5-t 1.418E+21 -1.91 5.564E+04 rev / 1.000E+11 0.00 1.060E+04 / nc4h9cho+o2 = nc4h9co+ho2 2.000E+13 0.50 4.220E+04 rev / 1.000E+07 0.00 4.000E+04 / nc4h9cho+oh = nc4h9co+h2o 2.690E+10 0.76 -3.400E+02 rev / 2.143E+10 0.73 3.124E+04 / nc4h9cho+h = nc4h9co+h2 4.000E+13 0.00 4.200E+03 rev / 1.800E+13 0.00 2.400E+04 / nc4h9cho+o = nc4h9co+oh 5.000E+12 0.00 1.790E+03 rev / 1.000E+12 0.00 1.900E+04 / nc4h9cho+ho2 = nc4h9co+h2o2 2.800E+12 0.00 1.360E+04 rev / 1.000E+12 0.00 1.000E+04 / nc4h9cho+ch3 = nc4h9co+ch4 1.700E+12 0.00 8.440E+03 rev / 1.500E+13 0.00 2.800E+04 / nc4h9cho+ch3o = nc4h9co+ch3oh 1.150E+11 0.00 1.280E+03 rev / 3.000E+11 0.00 1.800E+04 / nc4h9cho+ch3o2 = nc4h9co+ch3o2h 1.000E+12 0.00 9.500E+03 rev / 2.500E+10 0.00 1.000E+04 / nc4h9cho+oh = c4h8cho-1+h2o 5.270E+09 0.97 1.586E+03 rev / 1.233E+09 0.95 2.104E+04 / nc4h9cho+oh = c4h8cho-2+h2o 4.670E+07 1.61 -3.500E+01 rev / 6.837E+05 1.93 2.192E+04 / nc4h9cho+oh = c4h8cho-3+h2o 4.670E+07 1.61 -3.500E+01 rev / 6.837E+05 1.93 2.192E+04 / nc4h9cho+oh = c4h8cho-4+h2o 4.670E+07 1.61 -3.500E+01 rev / 1.202E+09 1.34 2.887E+04 / nc4h9cho+ho2 = c4h8cho-1+h2o2 2.760E+04 2.55 1.648E+04 rev / 3.833E+04 2.20 4.471E+03 / nc4h9cho+ho2 = c4h8cho-2+h2o2 1.475E+04 2.60 1.391E+04 rev / 1.282E+03 2.60 4.399E+03 / nc4h9cho+ho2 = c4h8cho-3+h2o2 1.475E+04 2.60 1.391E+04 rev / 1.282E+03 2.60 4.399E+03 / nc4h9cho+ho2 = c4h8cho-4+h2o2 2.950E+04 2.60 1.391E+04 rev / 4.506E+06 2.00 1.135E+04 / nc4h9cho+ch3o2 = c4h8cho-1+ch3o2h 6.030E+12 0.00 1.938E+04 rev / 3.442E+13 -0.53 6.646E+03 / nc4h9cho+ch3o2 = c4h8cho-2+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 7.106E+11 -0.18 6.821E+03 / nc4h9cho+ch3o2 = c4h8cho-3+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 7.106E+11 -0.18 6.821E+03 / nc4h9cho+ch3o2 = c4h8cho-4+ch3o2h 3.980E+12 0.00 1.705E+04 rev / 2.498E+15 -0.77 1.377E+04 / c4h8cho-1 = c2h4+ch2ch2cho 5.984E+18 -1.60 3.043E+04 rev / 2.500E+11 0.00 7.800E+03 / c4h8cho-2 = c3h6+ch2cho 2.984E+14 -0.76 2.332E+04 rev / 1.000E+11 0.00 7.800E+03 / c4h8cho-3 = c4h8-1+hco 4.797E+14 -0.72 2.435E+04 rev / 1.000E+11 0.00 7.800E+03 / c4h8cho-3 = ac3h5cho+ch3 3.643E+13 -0.36 3.033E+04 rev / 1.000E+11 0.00 7.800E+03 / c4h8cho-4 = c2h3cho+c2h5 1.863E+18 -1.30 3.083E+04 rev / 1.000E+11 0.00 7.800E+03 / nc4h9co = pc4h9+co 1.000E+11 0.00 9.600E+03 rev / 1.000E+11 0.00 0.000E+00 / ac3h5cho = c3h5-a+hco 1.813E+19 -1.08 6.848E+04 rev / 1.000E+13 0.00 0.000E+00 / ac3h5cho+oh = ac3h5co+h2o 2.690E+10 0.76 -3.400E+02 rev / 1.741E+10 0.76 3.120E+04 / ac3h5cho+oh = c2h3chcho+h2o 3.120E+06 2.00 -2.980E+02 rev / 1.246E+08 1.79 3.493E+04 / ac3h5cho+ho2 = ac3h5co+h2o2 3.000E+12 0.00 1.192E+04 rev / 1.152E+13 -0.33 1.199E+04 / ac3h5cho+ho2 = c2h3chcho+h2o2 9.630E+03 2.60 1.391E+04 rev / 2.283E+06 2.06 1.767E+04 / ac3h5cho+ch3o2 = ac3h5co+ch3o2h 1.000E+12 0.00 1.192E+04 rev / 1.579E+13 -0.51 1.127E+04 / ac3h5cho+ch3o2 = c2h3chcho+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 1.939E+15 -0.72 2.009E+04 / ac3h5co = c3h5-a+co 6.199E+15 -1.09 -3.300E+02 rev / 1.500E+11 0.00 4.810E+03 / c2h3chcho+ho2 = c2h3cho+hco+oh 8.910E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ! c3h6oh = c3h6+oh 9.365E+12 0.01 2.712E+04 ! rev / 9.930E+11 0.00 -9.600E+02 / ! hoc3h6o2 = c3h6oh+o2 2.873E+19 -1.90 3.429E+04 ! rev / 1.200E+11 0.00 -1.100E+03 / ! hoc3h6o2 = ch3cho+ch2o+oh 1.250E+10 0.00 1.890E+04 ! rev / 0.000E+00 0.00 0.000E+00 / ! WJP: species not created ! neoc5ketox = tc3h6cho+ch2o 8.573E+17 -1.59 1.109E+04 ! rev / 1.000E+11 0.00 1.190E+04 / ! neoc5ketox = neoc5kejol 2.000E+11 0.00 7.600E+03 ! rev / 2.541E+09 0.43 2.248E+04 / ! neoc5kejol = ic4h8oh+co 2.273E+21 -2.34 1.102E+04 ! rev / 1.250E+11 0.00 4.800E+03 / ! neoc5h10ooh-o2 = neoc5h9q2 7.500E+10 0.00 2.440E+04 ! rev / 1.757E+11 -0.50 8.940E+03 / ! neoc5h9q2 = ic4h7ooh+ch2o+oh 3.417E+14 0.37 3.092E+04 ! rev / 0.000E+00 0.00 0.000E+00 / ! neoc5h9q2 = ic4h6q2-ii+ch3 2.193E+16 -0.71 3.265E+04 ! rev / 1.000E+11 0.00 1.060E+04 / ! WJP: This reaction is not used: ! neoc5h9q2-n = neoc5ket+oh 9.000E+14 0.00 1.500E+03 ! rev / 1.668E+09 1.58 3.188E+04 / ic4h6q2-ii = c3h4-a+ch2o+ho2+oh 1.000E+16 0.00 4.300E+04 rev / 0.000E+00 0.00 0.000E+00 / ! c5h11-1+ho2 = c5h11o-1+oh 7.000E+12 0.00 -1.000E+03 ! rev / 8.079E+15 -0.58 2.701E+04 / ! c5h11-2+ho2 = c5h11o-2+oh 7.000E+12 0.00 -1.000E+03 ! rev / 1.144E+13 0.15 2.686E+04 / ! c5h11-3+ho2 = c5h11o-3+oh 7.000E+12 0.00 -1.000E+03 ! rev / 1.137E+13 0.15 2.685E+04 / ac5h11+ho2 = ac5h11o+oh 7.000E+12 0.00 -1.000E+03 rev / 6.653E+15 -0.73 2.763E+04 / bc5h11+ho2 = bc5h11o+oh 7.000E+12 0.00 -1.000E+03 rev / 2.103E+19 -1.59 3.018E+04 / cc5h11+ho2 = cc5h11o+oh 7.000E+12 0.00 -1.000E+03 rev / 1.858E+18 -1.36 2.962E+04 / dc5h11+ho2 = dc5h11o+oh 7.000E+12 0.00 -1.000E+03 rev / 1.326E+16 -0.73 2.763E+04 / neoc5h11+ho2 = neoc5h11o+oh 7.000E+12 0.00 -1.000E+03 rev / 5.004E+16 -0.88 2.705E+04 / ! c5h11-1+ch3o2 = c5h11o-1+ch3o 7.000E+12 0.00 -1.000E+03 ! rev / 7.891E+17 -1.16 3.177E+04 / ! c5h11-2+ch3o2 = c5h11o-2+ch3o 7.000E+12 0.00 -1.000E+03 ! rev / 1.117E+15 -0.43 3.162E+04 / ! c5h11-3+ch3o2 = c5h11o-3+ch3o 7.000E+12 0.00 -1.000E+03 ! rev / 1.110E+15 -0.43 3.162E+04 / ac5h11+ch3o2 = ac5h11o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 6.498E+17 -1.30 3.239E+04 / bc5h11+ch3o2 = bc5h11o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 2.054E+21 -2.17 3.495E+04 / cc5h11+ch3o2 = cc5h11o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.815E+20 -1.94 3.439E+04 / dc5h11+ch3o2 = dc5h11o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.295E+18 -1.30 3.239E+04 / neoc5h11+ch3o2 = neoc5h11o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 4.888E+18 -1.46 3.181E+04 / ! hoch2o = ch2o+oh 1.643E+14 -0.10 2.189E+04 ! rev / 2.600E+12 0.00 -6.140E+02 / ! hoch2o = hocho+h 1.000E+14 0.00 1.490E+04 ! rev / 3.077E+11 0.64 7.944E+03 / hocho+m = co+h2o+m 2.300E+13 0.00 5.000E+04 rev / 1.422E+10 0.46 4.684E+04 / hocho+m = co2+h2+m 1.500E+16 0.00 5.700E+04 rev / 2.399E+14 0.46 6.102E+04 / ! hocho = hco+oh 4.593E+18 -0.46 1.083E+05 ! rev / 1.000E+14 0.00 0.000E+00 / ! ch2o+ocho = hco+hocho 5.600E+12 0.00 1.360E+04 ! rev / 8.584E+11 0.04 2.675E+04 / ! ocho+ho2 = hocho+o2 3.500E+10 0.00 -3.275E+03 ! rev / 3.699E+12 -0.29 5.269E+04 / ! ocho+h2o2 = hocho+ho2 2.400E+12 0.00 1.000E+04 ! rev / 1.793E+11 0.36 2.479E+04 / ! hocho+oh = h2o+co2+h 2.620E+06 2.06 9.160E+02 ! rev / 0.000E+00 0.00 0.000E+00 / ! hocho+oh = h2o+co+oh 1.850E+07 1.51 -9.620E+02 ! rev / 0.000E+00 0.00 0.000E+00 / ! hocho+h = h2+co2+h 4.240E+06 2.10 4.868E+03 ! rev / 0.000E+00 0.00 0.000E+00 / ! hocho+h = h2+co+oh 6.030E+13 -0.35 2.988E+03 ! rev / 0.000E+00 0.00 0.000E+00 / ! hocho+ch3 = ch4+co+oh 3.900E-07 5.80 2.200E+03 ! rev / 0.000E+00 0.00 0.000E+00 / ! hocho+ho2 = h2o2+co+oh 1.000E+12 0.00 1.192E+04 ! rev / 0.000E+00 0.00 0.000E+00 / ! hocho+o = co+oh+oh 1.770E+18 -1.90 2.975E+03 ! rev / 0.000E+00 0.00 0.000E+00 / ch2(s)+m = ch2+m 1.000E+13 0.00 0.000E+00 rev / 7.161E+15 -0.89 1.143E+04 / ! ch2(s)+ch4 = ch3+ch3 4.000E+13 0.00 0.000E+00 ! rev / 5.429E+15 -0.89 1.565E+04 / ! ch2(s)+c2h6 = ch3+c2h5 1.200E+14 0.00 0.000E+00 ! rev / 1.041E+14 -0.33 1.982E+04 / ! ch2(s)+o2 = co+oh+h 7.000E+13 0.00 0.000E+00 ! rev / 0.000E+00 0.00 0.000E+00 / ! ch2(s)+h2 = ch3+h 7.000E+13 0.00 0.000E+00 ! rev / 2.482E+17 -0.89 1.613E+04 / ! ch2(s)+h = ch+h2 3.000E+13 0.00 0.000E+00 ! rev / 1.509E+16 -0.89 1.442E+04 / ! ch2(s)+o = co+h+h 3.000E+13 0.00 0.000E+00 ! rev / 0.000E+00 0.00 0.000E+00 / ! ch2(s)+oh = ch2o+h 3.000E+13 0.00 0.000E+00 ! rev / 3.194E+18 -0.89 8.786E+04 / ! ch2(s)+co2 = ch2o+co 3.000E+12 0.00 0.000E+00 ! rev / 2.852E+15 -0.89 6.552E+04 / ! ch2(s)+ch3 = c2h4+h 2.000E+13 0.00 0.000E+00 ! rev / 2.671E+15 -0.06 6.884E+04 / ! ch2(s)+ch2co = c2h4+co 1.600E+14 0.00 0.000E+00 ! rev / 4.596E+15 -0.06 1.056E+05 / ! ---- ! Following reactions taken from nc7_2c.mech ! ---- nc6h14 = c5h11-1+ch3 6.032E+18 -0.67 8.655E+04 rev / 4.000E+12 0.00 -5.960E+02 / nc6h14 = nc3h7+nc3h7 2.616E+22 -1.56 8.794E+04 rev / 4.000E+12 0.00 -5.960E+02 / nc6h14 = pc4h9+c2h5 1.624E+22 -1.49 8.719E+04 rev / 4.000E+12 0.00 -5.960E+02 / nc6h14 = c6h13-1+h 2.947E+19 -1.00 1.032E+05 rev / 3.610E+13 0.00 0.000E+00 / nc6h14 = c6h13-2+h 4.538E+20 -1.34 1.007E+05 rev / 3.610E+13 0.00 0.000E+00 / nc6h14 = c6h13-3+h 4.538E+20 -1.34 1.007E+05 rev / 3.610E+13 0.00 0.000E+00 / nc6h14+h = c6h13-1+h2 1.880E+05 2.75 6.280E+03 rev / 4.342E+03 2.75 1.056E+04 / nc6h14+h = c6h13-2+h2 2.600E+06 2.40 4.471E+03 rev / 3.900E+03 2.74 1.126E+04 / nc6h14+h = c6h13-3+h2 2.600E+06 2.40 4.471E+03 rev / 3.900E+03 2.74 1.126E+04 / nc6h14+o = c6h13-1+oh 2.092E+06 2.42 4.766E+03 rev / 2.122E+04 2.42 6.946E+03 / nc6h14+o = c6h13-2+oh 1.189E+06 2.44 2.846E+03 rev / 7.834E+02 2.78 7.538E+03 / nc6h14+o = c6h13-3+oh 1.189E+06 2.44 2.846E+03 rev / 7.834E+02 2.78 7.538E+03 / nc6h14+oh = c6h13-1+h2o 1.050E+10 0.97 1.590E+03 rev / 1.050E+09 0.97 2.102E+04 / nc6h14+oh = c6h13-2+h2o 9.360E+07 1.61 -3.500E+01 rev / 6.079E+05 1.95 2.191E+04 / nc6h14+oh = c6h13-3+h2o 9.360E+07 1.61 -3.500E+01 rev / 6.079E+05 1.95 2.191E+04 / nc6h14+ch3 = c6h13-1+ch4 9.040E-01 3.65 7.154E+03 rev / 5.455E-01 3.65 1.191E+04 / nc6h14+ch3 = c6h13-3+ch4 1.680E+05 2.13 7.574E+03 rev / 6.584E+03 2.47 1.484E+04 / nc6h14+ch3 = c6h13-2+ch4 1.680E+05 2.13 7.574E+03 rev / 6.584E+03 2.47 1.484E+04 / nc6h14+ho2 = c6h13-1+h2o2 1.680E+13 0.00 2.044E+04 rev / 9.973E+12 -0.33 8.410E+03 / nc6h14+ho2 = c6h13-2+h2o2 1.120E+13 0.00 1.769E+04 rev / 4.318E+11 0.01 8.169E+03 / nc6h14+ho2 = c6h13-3+h2o2 1.120E+13 0.00 1.769E+04 rev / 4.318E+11 0.01 8.169E+03 / nc6h14+ch3o = c6h13-1+ch3oh 3.160E+11 0.00 7.000E+03 rev / 1.200E+10 0.00 9.200E+03 / nc6h14+ch3o = c6h13-2+ch3oh 2.190E+11 0.00 5.000E+03 rev / 8.910E+09 0.00 7.200E+03 / nc6h14+ch3o = c6h13-3+ch3oh 2.190E+11 0.00 5.000E+03 rev / 8.910E+09 0.00 7.200E+03 / nc6h14+o2 = c6h13-1+ho2 4.200E+13 0.00 5.280E+04 rev / 1.762E+10 0.32 -4.020E+02 / nc6h14+o2 = c6h13-2+ho2 2.800E+13 0.00 5.016E+04 rev / 7.630E+08 0.67 -5.400E+02 / nc6h14+o2 = c6h13-3+ho2 2.800E+13 0.00 5.016E+04 rev / 7.630E+08 0.67 -5.400E+02 / nc6h14+c2h5 = c6h13-1+c2h6 1.000E+11 0.00 1.340E+04 rev / 3.240E+11 0.00 1.230E+04 / nc6h14+c2h5 = c6h13-2+c2h6 1.000E+11 0.00 1.040E+04 rev / 1.000E+11 0.00 1.290E+04 / nc6h14+c2h5 = c6h13-3+c2h6 1.000E+11 0.00 1.040E+04 rev / 1.000E+11 0.00 1.290E+04 / nc6h14+c2h3 = c6h13-1+c2h4 1.000E+12 0.00 1.800E+04 rev / 2.570E+12 0.00 2.540E+04 / nc6h14+c2h3 = c6h13-2+c2h4 8.000E+11 0.00 1.680E+04 rev / 2.000E+12 0.00 2.420E+04 / nc6h14+c2h3 = c6h13-3+c2h4 8.000E+11 0.00 1.680E+04 rev / 2.000E+12 0.00 2.420E+04 / nc6h14+ch3o2 = c6h13-1+ch3o2h 1.680E+13 0.00 2.044E+04 rev / 2.077E+13 -0.51 5.390E+03 / nc6h14+ch3o2 = c6h13-2+ch3o2h 1.120E+13 0.00 1.769E+04 rev / 8.992E+11 -0.16 5.149E+03 / nc6h14+ch3o2 = c6h13-3+ch3o2h 1.120E+13 0.00 1.769E+04 rev / 8.992E+11 -0.16 5.149E+03 / c6h13o2-1+nc6h14 = c6h13o2h-1+c6h13-1 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / c6h13o2-2+nc6h14 = c6h13o2h-2+c6h13-1 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / c6h13o2-3+nc6h14 = c6h13o2h-3+c6h13-1 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / c6h13o2-1+nc6h14 = c6h13o2h-1+c6h13-2 8.064E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / c6h13o2-2+nc6h14 = c6h13o2h-2+c6h13-2 8.064E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / c6h13o2-3+nc6h14 = c6h13o2h-3+c6h13-2 8.064E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / c6h13o2-1+nc6h14 = c6h13o2h-1+c6h13-3 8.064E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / c6h13o2-2+nc6h14 = c6h13o2h-2+c6h13-3 8.064E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / c6h13o2-3+nc6h14 = c6h13o2h-3+c6h13-3 8.064E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / nc6h14+c6h13-1 = nc6h14+c6h13-2 1.000E+11 0.00 1.040E+04 rev / 1.500E+11 0.00 1.230E+04 / nc6h14+c6h13-1 = nc6h14+c6h13-3 1.000E+11 0.00 1.040E+04 rev / 1.500E+11 0.00 1.230E+04 / nc6h14+c6h13-2 = nc6h14+c6h13-3 1.000E+11 0.00 1.040E+04 rev / 1.000E+11 0.00 1.040E+04 / c6h13-1+o2 = c6h12-1+ho2 3.000E-19 0.00 3.000E+03 rev / 2.000E-19 0.00 1.750E+04 / c6h13-2+o2 = c6h12-1+ho2 4.500E-19 0.00 5.020E+03 rev / 2.000E-19 0.00 1.750E+04 / c6h13-2+o2 = c6h12-2+ho2 3.000E-19 0.00 3.000E+03 rev / 2.000E-19 0.00 1.750E+04 / c6h13-3+o2 = c6h12-2+ho2 3.000E-19 0.00 3.000E+03 rev / 2.000E-19 0.00 1.750E+04 / c6h13-3+o2 = c6h12-3+ho2 3.000E-19 0.00 3.000E+03 rev / 2.000E-19 0.00 1.750E+04 / c6h13-1 = c2h4+pc4h9 5.446E+17 -1.29 2.958E+04 rev / 3.300E+11 0.00 7.200E+03 / c6h13-1 = c6h12-1+h 2.091E+16 -0.89 3.794E+04 rev / 1.000E+13 0.00 2.900E+03 / c6h13-2 = c3h6+nc3h7 2.082E+16 -0.86 2.940E+04 rev / 1.500E+11 0.00 7.200E+03 / c6h13-2 = c6h12-1+h 1.358E+15 -0.55 3.876E+04 rev / 1.000E+13 0.00 1.200E+03 / c6h13-2 = c6h12-2+h 2.762E+15 -0.72 3.759E+04 rev / 1.000E+13 0.00 2.900E+03 / c6h13-3 = c4h8-1+c2h5 5.612E+17 -1.31 2.960E+04 rev / 1.500E+11 0.00 7.200E+03 / c6h13-3 = c5h10-1+ch3 6.266E+12 0.01 2.868E+04 rev / 1.500E+11 0.00 7.200E+03 / c6h13-3 = c6h12-2+h 2.762E+15 -0.72 3.759E+04 rev / 1.000E+13 0.00 2.900E+03 / c6h13-3 = c6h12-3+h 1.013E+15 -0.66 3.768E+04 rev / 1.000E+13 0.00 2.900E+03 / c6h13-1 = c6h13-2 5.478E+08 1.62 3.876E+04 rev / 3.558E+07 1.97 4.127E+04 / c6h13-1 = c6h13-3 1.495E+09 0.97 3.376E+04 rev / 9.709E+07 1.31 3.627E+04 / c6h12-1+oh = c6h11+h2o 3.000E+13 0.00 1.230E+03 rev / 9.764E+14 -0.13 3.926E+04 / c6h12-2+oh = c6h11+h2o 3.000E+13 0.00 1.230E+03 rev / 1.986E+15 -0.31 3.638E+04 / c6h12-3+oh = c6h11+h2o 3.000E+13 0.00 1.230E+03 rev / 7.281E+14 -0.24 3.648E+04 / c6h12-1+h = c6h11+h2 3.700E+13 0.00 3.900E+03 rev / 2.781E+14 -0.13 2.677E+04 / c6h12-2+h = c6h11+h2 3.700E+13 0.00 3.900E+03 rev / 5.657E+14 -0.31 2.390E+04 / c6h12-3+h = c6h11+h2 3.700E+13 0.00 3.900E+03 rev / 2.074E+14 -0.24 2.399E+04 / c6h12-1+ch3 = c6h11+ch4 1.000E+12 0.00 7.300E+03 rev / 1.964E+14 -0.13 3.065E+04 / c6h12-2+ch3 = c6h11+ch4 1.000E+12 0.00 7.300E+03 rev / 3.994E+14 -0.31 2.778E+04 / c6h12-3+ch3 = c6h11+ch4 1.000E+12 0.00 7.300E+03 rev / 1.464E+14 -0.24 2.787E+04 / c6h12-1+o = c6h11+oh 2.120E+11 0.13 9.125E+03 rev / 7.000E+11 0.00 2.990E+04 / c6h12-2+o = c6h11+oh 1.042E+11 0.31 1.200E+04 rev / 7.000E+11 0.00 2.990E+04 / c6h12-3+o = c6h11+oh 2.843E+11 0.24 1.190E+04 rev / 7.000E+11 0.00 2.990E+04 / c6h12-1+oh = c5h11-1+ch2o 1.000E+11 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h12-2+oh = pc4h9+ch3cho 1.000E+11 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h12-3+oh = pc4h9+ch3cho 1.000E+11 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h12-1+o = c5h11-1+hco 1.000E+11 0.00 -1.050E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h12-2+o = pc4h9+ch3co 1.000E+11 0.00 -1.050E+03 rev / 0.000E+00 0.00 0.000E+00 / ! c6h11 is taken to be c6h11-13 - allylic form. decomp is in chx section ! c6h11 = c3h6+c3h5-a 2.500E+13 0.00 4.500E+04 ! rev / 1.000E+10 0.00 1.700E+04 / ! c6h11 = c4h8-1+c2h3 2.500E-17 0.00 4.500E+04 ! rev / 1.500E-20 0.00 7.400E+03 / ! specifying radical type c4h7 EJS ! c6h11 = c4h71-4+c2h4 2.500E-17 0.00 4.500E+04 ! rev / 1.500E-20 0.00 7.400E+03 / c6h12-1 = nc3h7+c3h5-a 1.000E+16 0.00 7.100E+04 rev / 1.000E+13 0.00 0.000E+00 / ! specifying radical type c4h7 EJS ! c6h12-2 = c2h5+c4h72-1 1.000E+16 0.00 7.100E+04 c6h12-2 = c2h5+c4h71-3 1.000E+16 0.00 7.100E+04 rev / 1.000E+13 0.00 0.000E+00 / ! specifying radical type c4h7 EJS c6h12-3 = ch3+c5h91-3 1.000E+16 0.00 7.100E+04 rev / 1.000E+13 0.00 0.000E+00 / c6h13o2-1 = c6h13-1+o2 5.150E+20 -1.71 3.578E+04 rev / 4.520E+12 0.00 0.000E+00 / c6h13o2-2 = c6h13-2+o2 2.180E+23 -2.33 3.804E+04 rev / 7.540E+12 0.00 0.000E+00 / c6h13o2-3 = c6h13-3+o2 2.180E+23 -2.33 3.804E+04 rev / 7.540E+12 0.00 0.000E+00 / c6h13-1+c6h13o2-1 = c6h13o-1+c6h13o-1 7.000E+12 0.00 -1.000E+03 rev / 9.781E+13 -0.21 2.984E+04 / c6h13-1+c6h13o2-2 = c6h13o-1+c6h13o-2 7.000E+12 0.00 -1.000E+03 rev / 3.628E+13 -0.17 2.950E+04 / c6h13-1+c6h13o2-3 = c6h13o-1+c6h13o-3 7.000E+12 0.00 -1.000E+03 rev / 3.628E+13 -0.17 2.950E+04 / c6h13-2+c6h13o2-1 = c6h13o-2+c6h13o-1 7.000E+12 0.00 -1.000E+03 rev / 9.205E+15 -0.80 3.176E+04 / c6h13-2+c6h13o2-2 = c6h13o-2+c6h13o-2 7.000E+12 0.00 -1.000E+03 rev / 3.414E+15 -0.76 3.142E+04 / c6h13-2+c6h13o2-3 = c6h13o-2+c6h13o-3 7.000E+12 0.00 -1.000E+03 rev / 3.414E+15 -0.76 3.142E+04 / c6h13-3+c6h13o2-1 = c6h13o-3+c6h13o-1 7.000E+12 0.00 -1.000E+03 rev / 9.205E+15 -0.80 3.176E+04 / c6h13-3+c6h13o2-2 = c6h13o-3+c6h13o-2 7.000E+12 0.00 -1.000E+03 rev / 3.414E+15 -0.76 3.142E+04 / c6h13-3+c6h13o2-3 = c6h13o-3+c6h13o-3 7.000E+12 0.00 -1.000E+03 rev / 3.414E+15 -0.76 3.142E+04 / c6h13o2-1 = c6h12ooh1-2 2.000E+11 0.00 2.685E+04 rev / 2.402E+10 -0.12 1.386E+04 / c6h13o2-1 = c6h12ooh1-3 2.500E+10 0.00 2.085E+04 rev / 3.003E+09 -0.12 7.860E+03 / c6h13o2-1 = c6h12ooh1-4 3.125E+09 0.00 1.905E+04 rev / 3.754E+08 -0.12 6.060E+03 / c6h13o2-1 = c6h12ooh1-5 3.906E+08 0.00 2.205E+04 rev / 4.692E+07 -0.12 9.060E+03 / c6h13o2-2 = c6h12ooh2-1 3.000E+11 0.00 2.940E+04 rev / 7.948E+11 -0.52 1.395E+04 / c6h13o2-2 = c6h12ooh2-3 2.000E+11 0.00 2.685E+04 rev / 2.578E+10 -0.13 1.388E+04 / c6h13o2-2 = c6h12ooh2-4 2.500E+10 0.00 2.085E+04 rev / 3.223E+09 -0.13 7.880E+03 / c6h13o2-2 = c6h12ooh2-5 3.125E+09 0.00 1.905E+04 rev / 4.028E+08 -0.13 6.080E+03 / c6h13o2-2 = c6h12ooh2-6 5.860E+08 0.00 2.555E+04 rev / 1.553E+09 -0.52 1.010E+04 / c6h13o2-3 = c6h12ooh3-1 3.750E+10 0.00 2.440E+04 rev / 9.935E+10 -0.52 8.950E+03 / c6h13o2-3 = c6h12ooh3-2 2.000E+11 0.00 2.685E+04 rev / 2.578E+10 -0.13 1.388E+04 / c6h13o2-3 = c6h12ooh3-4 2.000E+11 0.00 2.685E+04 rev / 2.578E+10 -0.13 1.388E+04 / c6h13o2-3 = c6h12ooh3-5 2.500E+10 0.00 2.085E+04 rev / 3.223E+09 -0.13 7.880E+03 / c6h13o2-3 = c6h12ooh3-6 4.688E+09 0.00 2.235E+04 rev / 1.242E+10 -0.52 6.900E+03 / c6h13o2-1+ho2 = c6h13o2h-1+o2 1.750E+10 0.00 -3.275E+03 rev / 4.701E+13 -0.82 3.446E+04 / c6h13o2-2+ho2 = c6h13o2h-2+o2 1.750E+10 0.00 -3.275E+03 rev / 5.909E+13 -0.85 3.450E+04 / c6h13o2-3+ho2 = c6h13o2h-3+o2 1.750E+10 0.00 -3.275E+03 rev / 5.909E+13 -0.85 3.450E+04 / c6h13o2-1+h2o2 = c6h13o2h-1+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / c6h13o2-2+h2o2 = c6h13o2h-2+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / c6h13o2-3+h2o2 = c6h13o2h-3+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / c6h13o2-1+ch3o2 = c6h13o-1+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h13o2-2+ch3o2 = c6h13o-2+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h13o2-3+ch3o2 = c6h13o-3+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h13o2-1+c6h13o2-1 = o2+c6h13o-1+c6h13o-1 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h13o2-1+c6h13o2-2 = o2+c6h13o-1+c6h13o-2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h13o2-1+c6h13o2-3 = o2+c6h13o-1+c6h13o-3 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h13o2-2+c6h13o2-2 = o2+c6h13o-2+c6h13o-2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h13o2-2+c6h13o2-3 = o2+c6h13o-2+c6h13o-3 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h13o2-3+c6h13o2-3 = o2+c6h13o-3+c6h13o-3 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h13o2h-1 = c6h13o-1+oh 1.500E+16 0.00 4.250E+04 rev / 1.460E+08 1.74 -3.045E+03 / c6h13o2h-2 = c6h13o-2+oh 1.250E+16 0.00 4.160E+04 rev / 3.589E+07 1.81 -4.325E+03 / c6h13o2h-3 = c6h13o-3+oh 1.250E+16 0.00 4.160E+04 rev / 3.589E+07 1.81 -4.325E+03 / c6h13o-1 = c5h11-1+ch2o 1.810E+17 -1.14 2.030E+04 rev / 1.000E+11 0.00 1.190E+04 / c6h13o-2 = pc4h9+ch3cho 3.568E+21 -2.30 2.061E+04 rev / 1.000E+11 0.00 1.190E+04 / c6h13o-3 = c2h5cho+nc3h7 3.495E+21 -2.29 2.063E+04 rev / 1.000E+11 0.00 1.190E+04 / c6h12ooh1-2 = c6h12o1-2+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh1-3 = c6h12o1-3+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh1-4 = c6h12o1-4+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh1-5 = c6h12o1-5+oh 1.172E+09 0.00 1.800E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh2-1 = c6h12o1-2+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh2-3 = c6h12o2-3+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh2-4 = c6h12o2-4+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh2-5 = c6h12o2-5+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh2-6 = c6h12o1-5+oh 1.172E+09 0.00 1.800E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh3-2 = c6h12o2-3+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh3-4 = c6h12o3-4+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh3-1 = c6h12o1-3+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh3-5 = c6h12o2-4+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh3-6 = c6h12o1-4+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh1-2 = c6h12-1+ho2 1.353E+19 -2.05 2.057E+04 rev / 1.620E+11 0.00 1.269E+04 / c6h12ooh2-1 = c6h12-1+ho2 4.918E+21 -2.73 2.288E+04 rev / 1.620E+11 0.00 1.269E+04 / c6h12ooh2-3 = c6h12-2+ho2 4.867E+20 -2.51 2.249E+04 rev / 1.620E+11 0.00 1.269E+04 / c6h12ooh3-2 = c6h12-2+ho2 4.867E+20 -2.51 2.249E+04 rev / 1.620E+11 0.00 1.269E+04 / c6h12ooh3-4 = c6h12-3+ho2 3.564E+20 -2.45 2.258E+04 rev / 3.236E+11 0.00 1.269E+04 / c6h12ooh1-3 = oh+ch2o+c5h10-1 7.703E+13 -0.16 3.009E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh2-4 = oh+ch3cho+c4h8-1 2.933E+18 -1.70 2.408E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh3-5 = oh+c2h5cho+c3h6 1.171E+17 -1.31 2.888E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh3-1 = oh+ch3cho+c2h4+c2h4 7.326E+18 -1.74 2.742E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12ooh1-2o2 = c6h12ooh1-2+o2 8.868E+22 -2.31 3.798E+04 rev / 7.540E+12 0.00 0.000E+00 / c6h12ooh1-3o2 = c6h12ooh1-3+o2 8.868E+22 -2.31 3.798E+04 rev / 7.540E+12 0.00 0.000E+00 / c6h12ooh1-4o2 = c6h12ooh1-4+o2 8.868E+22 -2.31 3.798E+04 rev / 7.540E+12 0.00 0.000E+00 / c6h12ooh1-5o2 = c6h12ooh1-5+o2 8.868E+22 -2.31 3.798E+04 rev / 7.540E+12 0.00 0.000E+00 / c6h12ooh2-1o2 = c6h12ooh2-1+o2 1.463E+20 -1.64 3.567E+04 rev / 4.520E+12 0.00 0.000E+00 / c6h12ooh2-3o2 = c6h12ooh2-3+o2 4.792E+22 -2.33 3.796E+04 rev / 7.540E+12 0.00 0.000E+00 / c6h12ooh2-4o2 = c6h12ooh2-4+o2 4.792E+22 -2.33 3.796E+04 rev / 7.540E+12 0.00 0.000E+00 / c6h12ooh2-5o2 = c6h12ooh2-5+o2 4.792E+22 -2.33 3.796E+04 rev / 7.540E+12 0.00 0.000E+00 / c6h12ooh2-6o2 = c6h12ooh2-6+o2 1.463E+20 -1.64 3.567E+04 rev / 4.520E+12 0.00 0.000E+00 / c6h12ooh3-1o2 = c6h12ooh3-1+o2 1.463E+20 -1.64 3.567E+04 rev / 4.520E+12 0.00 0.000E+00 / c6h12ooh3-2o2 = c6h12ooh3-2+o2 4.792E+22 -2.33 3.796E+04 rev / 7.540E+12 0.00 0.000E+00 / c6h12ooh3-4o2 = c6h12ooh3-4+o2 4.792E+22 -2.33 3.796E+04 rev / 7.540E+12 0.00 0.000E+00 / c6h12ooh3-5o2 = c6h12ooh3-5+o2 4.792E+22 -2.33 3.796E+04 rev / 7.540E+12 0.00 0.000E+00 / c6h12ooh3-6o2 = c6h12ooh3-6+o2 1.463E+20 -1.64 3.567E+04 rev / 4.520E+12 0.00 0.000E+00 / c6h12ooh1-2o2 = nc6ket12+oh 2.000E+11 0.00 2.640E+04 rev / 1.253E-11 5.95 3.966E+04 / c6h12ooh1-3o2 = nc6ket13+oh 2.500E+10 0.00 2.140E+04 rev / 4.240E+03 1.38 4.467E+04 / c6h12ooh1-4o2 = nc6ket14+oh 3.125E+09 0.00 1.935E+04 rev / 5.300E+02 1.38 4.262E+04 / c6h12ooh1-5o2 = nc6ket15+oh 3.906E+08 0.00 2.255E+04 rev / 6.625E+01 1.38 4.582E+04 / c6h12ooh2-1o2 = nc6ket21+oh 1.000E+11 0.00 2.385E+04 rev / 1.083E+03 1.73 5.000E+04 / c6h12ooh2-3o2 = nc6ket23+oh 1.000E+11 0.00 2.385E+04 rev / 5.552E+03 1.61 4.906E+04 / c6h12ooh2-4o2 = nc6ket24+oh 1.250E+10 0.00 1.785E+04 rev / 2.219E+02 1.79 4.384E+04 / c6h12ooh2-5o2 = nc6ket25+oh 1.563E+09 0.00 1.605E+04 rev / 2.774E+01 1.79 4.204E+04 / c6h12ooh2-6o2 = nc6ket26+oh 3.906E+08 0.00 2.255E+04 rev / 9.315E+00 1.74 4.855E+04 / c6h12ooh3-1o2 = nc6ket31+oh 1.250E+10 0.00 1.785E+04 rev / 2.550E+02 1.72 4.416E+04 / c6h12ooh3-2o2 = nc6ket32+oh 1.000E+11 0.00 2.385E+04 rev / 3.548E+03 1.63 4.932E+04 / c6h12ooh3-4o2 = nc6ket34+oh 1.000E+11 0.00 2.385E+04 rev / 3.548E+03 1.63 4.932E+04 / c6h12ooh3-5o2 = nc6ket35+oh 1.250E+10 0.00 1.785E+04 rev / 1.683E+02 1.79 4.412E+04 / c6h12ooh3-6o2 = nc6ket36+oh 1.563E+09 0.00 1.605E+04 rev / 3.189E+01 1.72 4.236E+04 / nc6ket12 = nc4h9cho+hco+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc6ket13 = nc3h7cho+ch2cho+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc6ket14 = c2h5cho+ch2ch2cho+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc6ket15 = ch3cho+c3h6cho-1+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc6ket21 = ch2o+nc4h9co+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / nc6ket23 = nc3h7cho+ch3co+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc6ket24 = c2h5cho+ch3coch2+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc6ket25 = ch3cho+ch2ch2coch3+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc6ket26 = ch2o+c3h6coch3-1+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / nc6ket31 = ch2o+nc3h7coch2+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / nc6ket32 = ch3cho+nc3h7co+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc6ket34 = c2h5cho+c2h5co+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc6ket35 = ch3cho+c2h5coch2+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc6ket36 = ch2o+c2h5coc2h4p+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12o1-2+oh = c2h3cho+nc3h7+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c6h12o1-3+oh = c5h10-1+hco+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c6h12o1-4+oh = c4h8-1+ch2cho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c6h12o1-5+oh = c3h6+ch2ch2cho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c6h12o2-3+oh = c2h3coch3+c2h5+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c6h12o2-4+oh = c4h8-1+ch3co+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c6h12o2-5+oh = c3h6+ch3coch2+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c6h12o3-4+oh = c2h5coc2h3+ch3+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c6h12o1-2+oh = ch2co+pc4h9+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c6h12o1-3+oh = c2h4+nc3h7co+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c6h12o1-4+oh = c2h4+c2h5coch2+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c6h12o1-5+oh = c2h4+ch2ch2coch3+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c6h12o2-3+oh = ch3chco+nc3h7+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c6h12o2-4+oh = c3h6+c2h5co+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ! specifying which c4h7 EJS c6h12o2-5+oh = ch3cho+c4h71-3+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c6h12o3-4+oh = c2h5cho+c3h5-s+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c6h12o1-2+ho2 = c2h3cho+nc3h7+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12o1-3+ho2 = c5h10-1+hco+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12o1-4+ho2 = c4h8-1+ch2cho+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12o1-5+ho2 = c3h6+ch2ch2cho+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12o2-3+ho2 = c2h3coch3+c2h5+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12o2-4+ho2 = c4h8-1+ch3co+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12o2-5+ho2 = c3h6+ch3coch2+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12o3-4+ho2 = c2h5coc2h3+ch3+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12o1-2+ho2 = ch2co+pc4h9+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12o1-3+ho2 = c2h4+nc3h7co+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12o1-4+ho2 = c2h4+c2h5coch2+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12o1-5+ho2 = c2h4+ch2ch2coch3+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12o2-3+ho2 = ch3chco+nc3h7+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12o2-4+ho2 = c3h6+c2h5co+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ! specifying which c4h7 EJS c6h12o2-5+ho2 = ch3cho+c4h71-3+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c6h12o3-4+ho2 = c2h5cho+c3h5-s+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / nc6h14+o2cho = c6h13-1+ho2cho 1.680E+13 0.00 2.044E+04 rev / 5.692E+02 2.30 3.060E+03 / nc6h14+o2cho = c6h13-2+ho2cho 1.120E+13 0.00 1.769E+04 rev / 2.464E+01 2.64 2.823E+03 / nc6h14+o2cho = c6h13-3+ho2cho 1.120E+13 0.00 1.769E+04 rev / 2.464E+01 2.64 2.823E+03 / c6h13-1+ho2 = c6h13o-1+oh 7.000E+12 0.00 -1.000E+03 rev / 2.085E+16 -0.79 2.697E+04 / c6h13-2+ho2 = c6h13o-2+oh 7.000E+12 0.00 -1.000E+03 rev / 1.962E+18 -1.37 2.889E+04 / c6h13-3+ho2 = c6h13o-3+oh 7.000E+12 0.00 -1.000E+03 rev / 1.962E+18 -1.37 2.889E+04 / c6h13-1+ch3o2 = c6h13o-1+ch3o 7.000E+12 0.00 -1.000E+03 rev / 2.036E+18 -1.36 3.174E+04 / c6h13-2+ch3o2 = c6h13o-2+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.916E+20 -1.95 3.366E+04 / c6h13-3+ch3o2 = c6h13o-3+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.916E+20 -1.95 3.366E+04 / nc7h16 = h+c7h15-1 1.340E+88 -21.17 1.428E+05 rev / 3.374E+82 -20.22 3.961E+04 / nc7h16 = h+c7h15-2 6.500E+87 -21.01 1.395E+05 rev / 5.207E+80 -19.67 3.889E+04 / nc7h16 = h+c7h15-3 6.500E+87 -21.01 1.395E+05 rev / 5.207E+80 -19.67 3.889E+04 / nc7h16 = h+c7h15-4 3.250E+87 -21.01 1.395E+05 rev / 5.187E+80 -19.67 3.889E+04 / nc7h16 = c6h13-1+ch3 2.925E+73 -16.61 1.189E+05 rev / 8.348E+66 -15.75 3.183E+04 / nc7h16 = c5h11-1+c2h5 8.100E+77 -17.62 1.204E+05 rev / 8.297E+67 -16.05 3.235E+04 / nc7h16 = pc4h9+nc3h7 1.415E+78 -17.71 1.207E+05 rev / 1.363E+68 -16.11 3.246E+04 / nc7h16+h = c7h15-1+h2 1.880E+05 2.75 6.280E+03 rev / 8.926E+03 2.70 1.055E+04 / nc7h16+h = c7h15-2+h2 2.600E+06 2.40 4.471E+03 rev / 3.928E+03 2.74 1.126E+04 / nc7h16+h = c7h15-3+h2 2.600E+06 2.40 4.471E+03 rev / 3.928E+03 2.74 1.126E+04 / nc7h16+h = c7h15-4+h2 1.300E+06 2.40 4.471E+03 rev / 3.913E+03 2.74 1.126E+04 / nc7h16+o = c7h15-1+oh 1.930E+05 2.68 3.716E+03 rev / 4.025E+03 2.63 5.893E+03 / nc7h16+o = c7h15-2+oh 9.540E+04 2.71 2.106E+03 rev / 6.330E+01 3.05 6.798E+03 / nc7h16+o = c7h15-3+oh 9.540E+04 2.71 2.106E+03 rev / 6.330E+01 3.05 6.798E+03 / nc7h16+o = c7h15-4+oh 4.770E+04 2.71 2.106E+03 rev / 6.306E+01 3.05 6.798E+03 / nc7h16+oh = c7h15-1+h2o 1.050E+10 0.97 1.590E+03 rev / 1.500E+10 1.05 2.333E+04 / nc7h16+oh = c7h15-2+h2o 9.400E+07 1.61 -3.500E+01 rev / 6.148E+05 1.95 2.191E+04 / nc7h16+oh = c7h15-3+h2o 9.400E+07 1.61 -3.500E+01 rev / 6.148E+05 1.95 2.191E+04 / nc7h16+oh = c7h15-4+h2o 4.700E+07 1.61 -3.500E+01 rev / 6.125E+05 1.95 2.191E+04 / nc7h16+ho2 = c7h15-1+h2o2 1.680E+13 0.00 2.044E+04 rev / 2.050E+13 -0.38 8.399E+03 / nc7h16+ho2 = c7h15-2+h2o2 1.120E+13 0.00 1.769E+04 rev / 4.348E+11 0.01 8.165E+03 / nc7h16+ho2 = c7h15-3+h2o2 1.120E+13 0.00 1.769E+04 rev / 4.348E+11 0.01 8.165E+03 / nc7h16+ho2 = c7h15-4+h2o2 5.600E+12 0.00 1.769E+04 rev / 4.332E+11 0.01 8.165E+03 / nc7h16+ch3 = c7h15-1+ch4 9.040E-01 3.65 7.154E+03 rev / 1.121E+00 3.60 1.191E+04 / nc7h16+ch3 = c7h15-2+ch4 5.410E+04 2.26 7.287E+03 rev / 2.135E+03 2.60 1.455E+04 / nc7h16+ch3 = c7h15-3+ch4 5.410E+04 2.26 7.287E+03 rev / 2.135E+03 2.60 1.455E+04 / nc7h16+ch3 = c7h15-4+ch4 2.705E+04 2.26 7.287E+03 rev / 2.127E+03 2.60 1.455E+04 / nc7h16+o2 = c7h15-1+ho2 6.000E+13 0.00 5.280E+04 rev / 5.175E+10 0.28 -4.060E+02 / nc7h16+o2 = c7h15-2+ho2 4.000E+13 0.00 5.015E+04 rev / 1.098E+09 0.67 -5.410E+02 / nc7h16+o2 = c7h15-3+ho2 4.000E+13 0.00 5.015E+04 rev / 1.098E+09 0.67 -5.410E+02 / nc7h16+o2 = c7h15-4+ho2 2.000E+13 0.00 5.015E+04 rev / 1.094E+09 0.67 -5.410E+02 / nc7h16+c2h5 = c7h15-1+c2h6 1.000E+11 0.00 1.340E+04 rev / 3.200E+11 0.00 1.230E+04 / nc7h16+c2h5 = c7h15-2+c2h6 1.000E+11 0.00 1.040E+04 rev / 1.000E+11 0.00 1.290E+04 / nc7h16+c2h5 = c7h15-3+c2h6 1.000E+11 0.00 1.040E+04 rev / 1.000E+11 0.00 1.290E+04 / nc7h16+c2h5 = c7h15-4+c2h6 5.000E+10 0.00 1.040E+04 rev / 1.000E+11 0.00 1.290E+04 / nc7h16+ch3o = c7h15-1+ch3oh 3.160E+11 0.00 7.000E+03 rev / 1.200E+10 0.00 9.200E+03 / nc7h16+ch3o = c7h15-2+ch3oh 2.190E+11 0.00 5.000E+03 rev / 8.900E+09 0.00 7.200E+03 / nc7h16+ch3o = c7h15-3+ch3oh 2.190E+11 0.00 5.000E+03 rev / 8.900E+09 0.00 7.200E+03 / nc7h16+ch3o = c7h15-4+ch3oh 1.095E+11 0.00 5.000E+03 rev / 8.900E+09 0.00 7.200E+03 / nc7h16+c2h3 = c7h15-1+c2h4 1.000E+12 0.00 1.800E+04 rev / 2.570E+12 0.00 2.540E+04 / nc7h16+c2h3 = c7h15-2+c2h4 8.000E+11 0.00 1.680E+04 rev / 2.000E+12 0.00 2.420E+04 / nc7h16+c2h3 = c7h15-3+c2h4 8.000E+11 0.00 1.680E+04 rev / 2.000E+12 0.00 2.420E+04 / nc7h16+c2h3 = c7h15-4+c2h4 4.000E+11 0.00 1.680E+04 rev / 2.000E+12 0.00 2.420E+04 / nc7h16+ch3o2 = c7h15-1+ch3o2h 1.210E+13 0.00 2.043E+04 rev / 3.600E+12 0.00 9.800E+03 / nc7h16+ch3o2 = c7h15-2+ch3o2h 8.064E+12 0.00 1.770E+04 rev / 2.376E+11 0.00 3.700E+03 / nc7h16+ch3o2 = c7h15-3+ch3o2h 8.064E+12 0.00 1.770E+04 rev / 2.376E+11 0.00 3.700E+03 / nc7h16+ch3o2 = c7h15-4+ch3o2h 4.032E+12 0.00 1.770E+04 rev / 2.376E+11 0.00 3.700E+03 / nc7h16+c7h15o2-1 = c7h15-1+c7h15o2h-1 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h16+c7h15o2-2 = c7h15-1+c7h15o2h-2 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h16+c7h15o2-3 = c7h15-1+c7h15o2h-3 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h16+c7h15o2-4 = c7h15-1+c7h15o2h-4 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h16+c7h15o2-1 = c7h15-2+c7h15o2h-1 8.064E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h16+c7h15o2-2 = c7h15-2+c7h15o2h-2 8.064E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h16+c7h15o2-3 = c7h15-2+c7h15o2h-3 8.064E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h16+c7h15o2-4 = c7h15-2+c7h15o2h-4 8.064E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h16+c7h15o2-1 = c7h15-3+c7h15o2h-1 8.064E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h16+c7h15o2-2 = c7h15-3+c7h15o2h-2 8.064E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h16+c7h15o2-3 = c7h15-3+c7h15o2h-3 8.064E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h16+c7h15o2-4 = c7h15-3+c7h15o2h-4 8.064E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h16+c7h15o2-1 = c7h15-4+c7h15o2h-1 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h16+c7h15o2-2 = c7h15-4+c7h15o2h-2 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h16+c7h15o2-3 = c7h15-4+c7h15o2h-3 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h16+c7h15o2-4 = c7h15-4+c7h15o2h-4 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h16+c7h15-1 = c7h15-2+nc7h16 1.000E+11 0.00 1.040E+04 rev / 1.500E+11 0.00 1.230E+04 / nc7h16+c7h15-1 = c7h15-3+nc7h16 1.000E+11 0.00 1.040E+04 rev / 1.500E+11 0.00 1.230E+04 / nc7h16+c7h15-1 = c7h15-4+nc7h16 5.000E+10 0.00 1.040E+04 rev / 1.500E+11 0.00 1.230E+04 / nc7h16+c7h15-2 = c7h15-3+nc7h16 1.000E+11 0.00 1.040E+04 rev / 1.000E+11 0.00 1.040E+04 / nc7h16+c7h15-2 = c7h15-4+nc7h16 5.000E+10 0.00 1.040E+04 rev / 1.000E+11 0.00 1.040E+04 / nc7h16+c7h15-3 = c7h15-4+nc7h16 5.000E+10 0.00 1.040E+04 rev / 1.000E+11 0.00 1.040E+04 / c7h15-1 = c5h11-1+c2h4 8.157E+17 -1.42 3.084E+04 rev / 1.000E+11 0.00 8.200E+03 / c7h15-1 = c7h14-1+h 4.204E+16 -0.94 3.794E+04 rev / 1.000E+13 0.00 2.900E+03 / c7h15-2 = pc4h9+c3h6 2.218E+16 -0.89 3.013E+04 rev / 1.000E+11 0.00 8.200E+03 / c7h15-2 = c7h14-1+h 1.338E+15 -0.55 3.876E+04 rev / 1.000E+13 0.00 1.200E+03 / c7h15-2 = c7h14-2+h 2.710E+15 -0.72 3.759E+04 rev / 1.000E+13 0.00 2.900E+03 / c7h15-3 = c4h8-1+nc3h7 9.633E+17 -1.42 3.058E+04 rev / 1.000E+11 0.00 7.700E+03 / c7h15-3 = c6h12-1+ch3 1.027E+14 -0.42 2.869E+04 rev / 1.750E+11 0.00 7.200E+03 / c7h15-3 = c7h14-2+h 2.710E+15 -0.72 3.759E+04 rev / 1.000E+13 0.00 2.900E+03 / c7h15-3 = c7h14-3+h 2.018E+15 -0.66 3.768E+04 rev / 1.000E+13 0.00 2.900E+03 / c7h15-4 = c2h5+c5h10-1 5.426E+16 -0.89 3.059E+04 rev / 1.000E+11 0.00 8.200E+03 / c7h15-4 = c7h14-3+h 4.020E+15 -0.66 3.768E+04 rev / 1.000E+13 0.00 2.900E+03 / c7h15-1+o2 = c7h14-1+ho2 3.000E-09 0.00 3.000E+03 rev / 2.445E-10 0.27 1.792E+04 / c7h15-2+o2 = c7h14-1+ho2 4.500E-09 0.00 5.020E+03 rev / 1.153E-08 -0.13 1.742E+04 / c7h15-2+o2 = c7h14-2+ho2 3.000E-09 0.00 3.000E+03 rev / 3.793E-09 0.05 1.827E+04 / c7h15-3+o2 = c7h14-2+ho2 3.000E-09 0.00 3.000E+03 rev / 3.793E-09 0.05 1.827E+04 / c7h15-3+o2 = c7h14-3+ho2 3.000E-09 0.00 3.000E+03 rev / 5.094E-09 -0.01 1.818E+04 / c7h15-4+o2 = c7h14-3+ho2 6.000E-09 0.00 3.000E+03 rev / 5.113E-09 -0.01 1.818E+04 / c7h15-1 = c7h15-3 1.386E+09 0.98 3.376E+04 rev / 4.410E+07 1.38 3.628E+04 / c7h15-1 = c7h15-4 2.541E+09 0.35 1.976E+04 rev / 1.611E+08 0.74 2.228E+04 / c7h15-2 = c7h15-3 9.587E+08 1.39 3.970E+04 rev / 9.587E+08 1.39 3.970E+04 / c7h15-1 = c7h15-2 5.478E+08 1.62 3.876E+04 rev / 1.743E+07 2.01 4.128E+04 / c7h14-1+oh = c7h13+h2o 3.000E+13 0.00 1.230E+03 rev / 7.917E+14 -0.46 3.648E+04 / c7h14-2+oh = c7h13+h2o 3.000E+13 0.00 1.230E+03 rev / 1.604E+15 -0.63 3.360E+04 / c7h14-3+oh = c7h13+h2o 3.000E+13 0.00 1.230E+03 rev / 1.194E+15 -0.57 3.370E+04 / c7h14-1+h = c7h13+h2 3.700E+13 0.00 3.900E+03 rev / 2.255E+14 -0.46 2.399E+04 / c7h14-2+h = c7h13+h2 3.700E+13 0.00 3.900E+03 rev / 4.569E+14 -0.63 2.112E+04 / c7h14-3+h = c7h13+h2 3.700E+13 0.00 3.900E+03 rev / 3.402E+14 -0.57 2.121E+04 / c7h14-1+ch3 = c7h13+ch4 1.000E+12 0.00 7.300E+03 rev / 1.592E+14 -0.46 2.787E+04 / c7h14-2+ch3 = c7h13+ch4 1.000E+12 0.00 7.300E+03 rev / 3.226E+14 -0.63 2.500E+04 / c7h14-3+ch3 = c7h13+ch4 1.000E+12 0.00 7.300E+03 rev / 2.402E+14 -0.57 2.509E+04 / c7h14-1+o = c7h13+oh 2.615E+11 0.46 1.190E+04 rev / 7.000E+11 0.00 2.990E+04 / c7h14-2+o = c7h13+oh 1.291E+11 0.63 1.478E+04 rev / 7.000E+11 0.00 2.990E+04 / c7h14-3+o = c7h13+oh 1.734E+11 0.57 1.468E+04 rev / 7.000E+11 0.00 2.990E+04 / c7h14-1+oh = ch2o+c6h13-1 1.000E+11 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h14-1+oh = ch3cho+c5h11-1 1.000E+11 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h14-2+oh = ch3cho+c5h11-1 1.000E+11 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h14-2+oh = c2h5cho+pc4h9 1.000E+11 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h14-3+oh = c2h5cho+pc4h9 1.000E+11 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h14-1+o = ch2cho+c5h11-1 1.000E+11 0.00 -1.050E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h14-2+o = ch3cho+c5h10-1 1.000E+11 0.00 -1.050E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h14-3+o = ch3cho+c5h10-1 1.000E+11 0.00 -1.050E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h13 = c3h5-a+c4h8-1 2.500E+13 0.00 4.500E+04 rev / 1.000E+13 0.00 9.600E+03 / ! specifying which c4h7 EJS c7h13 = c4h71-4+c3h6 2.500E+13 0.00 4.500E+04 rev / 1.000E+13 0.00 9.600E+03 / c7h14-1 = pc4h9+c3h5-a 1.000E+16 0.00 7.100E+04 rev / 1.000E+13 0.00 0.000E+00 / ! c4h72-1 and c4h71-3 are resonant forms of the same radical (WJP): c7h14-2 = c4h71-3+nc3h7 1.000E+16 0.00 7.100E+04 ! specifying which c4h7 EJS ! c7h14-2 = c4h72-1+nc3h7 1.000E+16 0.00 7.100E+04 rev / 1.000E+13 0.00 0.000E+00 / ! specifying which c4h7 EJS c7h14-3 = c4h71-1+nc3h7 1.000E+16 0.00 7.100E+04 rev / 1.000E+13 0.00 0.000E+00 / c7h15o2-1 = c7h15-1+o2 2.657E+20 -1.67 3.540E+04 rev / 4.520E+12 0.00 0.000E+00 / c7h15o2-2 = c7h15-2+o2 1.357E+23 -2.36 3.767E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h15o2-3 = c7h15-3+o2 9.879E+21 -1.97 3.786E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h15o2-4 = c7h15-4+o2 1.357E+23 -2.36 3.767E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h15-1+c7h15o2-1 = c7h15o-1+c7h15o-1 7.000E+12 0.00 -1.000E+03 rev / 5.564E+13 -0.19 3.026E+04 / c7h15-1+c7h15o2-2 = c7h15o-1+c7h15o-2 7.000E+12 0.00 -1.000E+03 rev / 3.164E+13 -0.11 2.989E+04 / c7h15-1+c7h15o2-3 = c7h15o-1+c7h15o-3 7.000E+12 0.00 -1.000E+03 rev / 4.347E+14 -0.50 2.970E+04 / c7h15-1+c7h15o2-4 = c7h15o-1+c7h15o-4 7.000E+12 0.00 -1.000E+03 rev / 3.164E+13 -0.11 2.989E+04 / c7h15-2+c7h15o2-1 = c7h15o-2+c7h15o-1 7.000E+12 0.00 -1.000E+03 rev / 9.689E+15 -0.80 3.216E+04 / c7h15-2+c7h15o2-2 = c7h15o-2+c7h15o-2 7.000E+12 0.00 -1.000E+03 rev / 5.510E+15 -0.73 3.179E+04 / c7h15-2+c7h15o2-3 = c7h15o-2+c7h15o-3 7.000E+12 0.00 -1.000E+03 rev / 7.570E+16 -1.12 3.160E+04 / c7h15-2+c7h15o2-4 = c7h15o-2+c7h15o-4 7.000E+12 0.00 -1.000E+03 rev / 5.510E+15 -0.73 3.179E+04 / c7h15-3+c7h15o2-1 = c7h15o-3+c7h15o-1 7.000E+12 0.00 -1.000E+03 rev / 9.689E+15 -0.80 3.216E+04 / c7h15-3+c7h15o2-2 = c7h15o-3+c7h15o-2 7.000E+12 0.00 -1.000E+03 rev / 5.510E+15 -0.73 3.179E+04 / c7h15-3+c7h15o2-3 = c7h15o-3+c7h15o-3 7.000E+12 0.00 -1.000E+03 rev / 7.570E+16 -1.12 3.160E+04 / c7h15-3+c7h15o2-4 = c7h15o-3+c7h15o-4 7.000E+12 0.00 -1.000E+03 rev / 5.510E+15 -0.73 3.179E+04 / c7h15-4+c7h15o2-1 = c7h15o-4+c7h15o-1 7.000E+12 0.00 -1.000E+03 rev / 9.689E+15 -0.80 3.216E+04 / c7h15-4+c7h15o2-2 = c7h15o-4+c7h15o-2 7.000E+12 0.00 -1.000E+03 rev / 5.510E+15 -0.73 3.179E+04 / c7h15-4+c7h15o2-3 = c7h15o-4+c7h15o-3 7.000E+12 0.00 -1.000E+03 rev / 7.570E+16 -1.12 3.160E+04 / c7h15-4+c7h15o2-4 = c7h15o-4+c7h15o-4 7.000E+12 0.00 -1.000E+03 rev / 5.511E+15 -0.73 3.179E+04 / c7h15o2-1 = c7h14ooh1-2 2.000E+11 0.00 2.685E+04 rev / 2.123E+10 -0.11 1.424E+04 / c7h15o2-1 = c7h14ooh1-3 2.500E+10 0.00 2.085E+04 rev / 2.653E+09 -0.11 8.240E+03 / c7h15o2-1 = c7h14ooh1-4 3.125E+09 0.00 1.905E+04 rev / 3.317E+08 -0.11 6.440E+03 / c7h15o2-1 = c7h14ooh1-5 3.906E+08 0.00 2.205E+04 rev / 4.146E+07 -0.11 9.440E+03 / c7h15o2-2 = c7h14ooh2-1 3.000E+11 0.00 2.940E+04 rev / 8.060E+11 -0.52 1.436E+04 / c7h15o2-2 = c7h14ooh2-3 2.000E+11 0.00 2.685E+04 rev / 2.262E+10 -0.11 1.427E+04 / c7h15o2-2 = c7h14ooh2-4 2.500E+10 0.00 2.085E+04 rev / 2.827E+09 -0.11 8.270E+03 / c7h15o2-2 = c7h14ooh2-5 3.125E+09 0.00 1.905E+04 rev / 3.534E+08 -0.11 6.470E+03 / c7h15o2-2 = c7h14ooh2-6 3.906E+08 0.00 2.205E+04 rev / 4.417E+07 -0.11 9.470E+03 / c7h15o2-3 = c7h14ooh3-1 3.750E+10 0.00 2.440E+04 rev / 1.384E+12 -0.91 9.170E+03 / c7h15o2-3 = c7h14ooh3-2 2.000E+11 0.00 2.685E+04 rev / 3.107E+11 -0.51 1.408E+04 / c7h15o2-3 = c7h14ooh3-4 2.000E+11 0.00 2.685E+04 rev / 3.107E+11 -0.51 1.408E+04 / c7h15o2-3 = c7h14ooh3-5 2.500E+10 0.00 2.085E+04 rev / 3.884E+10 -0.51 8.080E+03 / c7h15o2-3 = c7h14ooh3-6 3.125E+09 0.00 1.905E+04 rev / 4.855E+09 -0.51 6.280E+03 / c7h15o2-3 = c7h14ooh3-7 5.860E+08 0.00 2.555E+04 rev / 2.163E+10 -0.91 1.032E+04 / c7h15o2-4 = c7h14ooh4-1 9.376E+09 0.00 2.235E+04 rev / 2.518E+10 -0.52 7.310E+03 / c7h15o2-4 = c7h14ooh4-2 5.000E+10 0.00 2.085E+04 rev / 5.655E+09 -0.11 8.270E+03 / c7h15o2-4 = c7h14ooh4-3 4.000E+11 0.00 2.685E+04 rev / 4.524E+10 -0.11 1.427E+04 / c7h15o2-1+ho2 = c7h15o2h-1+o2 1.750E+10 0.00 -3.275E+03 rev / 5.025E+13 -0.83 3.487E+04 / c7h15o2-2+ho2 = c7h15o2h-2+o2 1.750E+10 0.00 -3.275E+03 rev / 5.974E+13 -0.85 3.490E+04 / c7h15o2-3+ho2 = c7h15o2h-3+o2 1.750E+10 0.00 -3.275E+03 rev / 4.934E+13 -0.83 3.488E+04 / c7h15o2-4+ho2 = c7h15o2h-4+o2 1.750E+10 0.00 -3.275E+03 rev / 5.975E+13 -0.85 3.490E+04 / h2o2+c7h15o2-1 = ho2+c7h15o2h-1 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / h2o2+c7h15o2-2 = ho2+c7h15o2h-2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / h2o2+c7h15o2-3 = ho2+c7h15o2h-3 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / h2o2+c7h15o2-4 = ho2+c7h15o2h-4 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / c7h15o2-1+ch3o2 = c7h15o-1+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h15o2-2+ch3o2 = c7h15o-2+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h15o2-3+ch3o2 = c7h15o-3+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h15o2-4+ch3o2 = c7h15o-4+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h15o2-1+c7h15o2-1 = o2+c7h15o-1+c7h15o-1 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h15o2-1+c7h15o2-2 = c7h15o-1+c7h15o-2+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h15o2-1+c7h15o2-3 = c7h15o-1+c7h15o-3+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h15o2-1+c7h15o2-4 = c7h15o-1+c7h15o-4+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h15o2-2+c7h15o2-2 = o2+c7h15o-2+c7h15o-2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h15o2-2+c7h15o2-3 = c7h15o-2+c7h15o-3+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h15o2-2+c7h15o2-4 = c7h15o-2+c7h15o-4+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h15o2-3+c7h15o2-3 = o2+c7h15o-3+c7h15o-3 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h15o2-3+c7h15o2-4 = c7h15o-3+c7h15o-4+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h15o2-4+c7h15o2-4 = o2+c7h15o-4+c7h15o-4 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h15o2h-1 = c7h15o-1+oh 1.500E+16 0.00 4.250E+04 rev / 1.434E+08 1.74 -3.055E+03 / c7h15o2h-2 = c7h15o-2+oh 1.250E+16 0.00 4.160E+04 rev / 5.715E+07 1.84 -4.355E+03 / c7h15o2h-3 = c7h15o-3+oh 1.250E+16 0.00 4.160E+04 rev / 9.507E+08 1.42 -4.525E+03 / c7h15o2h-4 = c7h15o-4+oh 1.250E+16 0.00 4.160E+04 rev / 5.715E+07 1.84 -4.355E+03 / c7h15o-1 = ch2o+c6h13-1 4.683E+17 -1.34 2.026E+04 rev / 1.000E+11 0.00 1.190E+04 / c7h15o-2 = ch3cho+c5h11-1 8.660E+21 -2.39 2.188E+04 rev / 1.000E+11 0.00 1.290E+04 / c7h15o-3 = c2h5cho+pc4h9 5.600E+21 -2.33 2.136E+04 rev / 1.000E+11 0.00 1.290E+04 / c7h15o-4 = nc3h7cho+nc3h7 6.684E+21 -2.29 2.162E+04 rev / 1.000E+11 0.00 1.290E+04 / c7h14ooh1-2 = c7h14-1+ho2 7.657E+18 -2.04 1.840E+04 rev / 1.000E+11 0.00 1.053E+04 / c7h14ooh2-1 = c7h14-1+ho2 1.888E+21 -2.76 2.076E+04 rev / 1.000E+11 0.00 1.053E+04 / c7h14ooh2-3 = c7h14-2+ho2 1.610E+20 -2.52 2.135E+04 rev / 1.000E+11 0.00 1.153E+04 / c7h14ooh3-2 = c7h14-2+ho2 1.610E+20 -2.52 2.135E+04 rev / 1.000E+11 0.00 1.153E+04 / c7h14ooh3-4 = c7h14-3+ho2 1.199E+20 -2.46 2.044E+04 rev / 1.000E+11 0.00 1.053E+04 / c7h14ooh4-3 = c7h14-3+ho2 2.389E+20 -2.46 2.044E+04 rev / 1.000E+11 0.00 1.053E+04 / c7h14ooh1-2 = c7h14o1-2+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh1-3 = c7h14o1-3+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh1-4 = c7h14o1-4+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh1-5 = c7h14o1-5+oh 1.172E+09 0.00 1.800E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh2-1 = c7h14o1-2+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh2-3 = c7h14o2-3+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh2-4 = c7h14o2-4+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh2-5 = c7h14o2-5+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh2-6 = c7h14o2-6+oh 1.172E+09 0.00 1.800E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh3-1 = c7h14o1-3+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh3-2 = c7h14o2-3+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh3-4 = c7h14o3-4+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh3-5 = c7h14o3-5+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh3-6 = c7h14o2-5+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh3-7 = c7h14o1-5+oh 1.172E+09 0.00 1.800E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh4-1 = c7h14o1-4+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh4-2 = c7h14o2-4+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh4-3 = c7h14o3-4+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh1-3 = oh+ch2o+c6h12-1 8.120E+13 -0.14 3.109E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh2-4 = oh+ch3cho+c5h10-1 5.364E+17 -1.40 2.675E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh3-1 = oh+nc4h9cho+c2h4 2.212E+19 -1.67 2.698E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh3-5 = oh+c2h5cho+c4h8-1 2.470E+18 -1.55 2.702E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh4-2 = oh+nc3h7cho+c3h6 1.300E+18 -1.49 2.680E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh1-2o2 = c7h14ooh1-2+o2 1.367E+23 -2.37 3.764E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h14ooh1-3o2 = c7h14ooh1-3+o2 1.367E+23 -2.37 3.764E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h14ooh1-4o2 = c7h14ooh1-4+o2 1.367E+23 -2.37 3.764E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h14ooh1-5o2 = c7h14ooh1-5+o2 1.367E+23 -2.37 3.764E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h14ooh2-1o2 = c7h14ooh2-1+o2 3.323E+20 -1.65 3.528E+04 rev / 4.520E+12 0.00 0.000E+00 / c7h14ooh2-3o2 = c7h14ooh2-3+o2 1.389E+23 -2.38 3.760E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h14ooh2-4o2 = c7h14ooh2-4+o2 1.389E+23 -2.38 3.760E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h14ooh2-5o2 = c7h14ooh2-5+o2 1.389E+23 -2.38 3.760E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h14ooh2-6o2 = c7h14ooh2-6+o2 1.389E+23 -2.38 3.760E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h14ooh3-1o2 = c7h14ooh3-1+o2 3.323E+20 -1.65 3.528E+04 rev / 4.520E+12 0.00 0.000E+00 / c7h14ooh3-2o2 = c7h14ooh3-2+o2 1.389E+23 -2.38 3.760E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h14ooh3-4o2 = c7h14ooh3-4+o2 1.389E+23 -2.38 3.760E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h14ooh3-5o2 = c7h14ooh3-5+o2 1.389E+23 -2.38 3.760E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h14ooh3-6o2 = c7h14ooh3-6+o2 1.389E+23 -2.38 3.760E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h14ooh3-7o2 = c7h14ooh3-7+o2 3.323E+20 -1.65 3.528E+04 rev / 4.520E+12 0.00 0.000E+00 / c7h14ooh4-1o2 = c7h14ooh4-1+o2 1.668E+20 -1.65 3.528E+04 rev / 4.520E+12 0.00 0.000E+00 / c7h14ooh4-2o2 = c7h14ooh4-2+o2 6.969E+22 -2.38 3.760E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h14ooh4-3o2 = c7h14ooh4-3+o2 6.969E+22 -2.38 3.760E+04 rev / 7.540E+12 0.00 0.000E+00 / c7h14ooh1-2o2 = nc7ket12+oh 2.000E+11 0.00 2.640E+04 rev / 1.384E+05 1.22 4.679E+04 / c7h14ooh1-3o2 = nc7ket13+oh 2.500E+10 0.00 2.140E+04 rev / 3.303E+03 1.41 4.504E+04 / c7h14ooh1-4o2 = nc7ket14+oh 3.125E+09 0.00 1.935E+04 rev / 4.128E+02 1.41 4.299E+04 / c7h14ooh1-5o2 = nc7ket15+oh 3.906E+08 0.00 2.255E+04 rev / 5.160E+01 1.41 4.619E+04 / c7h14ooh2-1o2 = nc7ket21+oh 1.000E+11 0.00 2.385E+04 rev / 1.179E+04 1.40 4.735E+04 / c7h14ooh2-3o2 = nc7ket23+oh 1.000E+11 0.00 2.385E+04 rev / 8.636E+03 1.60 4.700E+04 / c7h14ooh2-4o2 = nc7ket24+oh 1.250E+10 0.00 1.785E+04 rev / 1.615E+02 1.83 4.420E+04 / c7h14ooh2-5o2 = nc7ket25+oh 1.563E+09 0.00 1.605E+04 rev / 2.019E+01 1.83 4.240E+04 / c7h14ooh2-6o2 = nc7ket26+oh 1.953E+08 0.00 1.905E+04 rev / 2.523E+00 1.83 4.540E+04 / c7h14ooh3-1o2 = nc7ket31+oh 1.250E+10 0.00 1.785E+04 rev / 2.042E+02 1.75 4.452E+04 / c7h14ooh3-2o2 = nc7ket32+oh 1.000E+11 0.00 2.385E+04 rev / 5.864E+03 1.62 4.726E+04 / c7h14ooh3-4o2 = nc7ket34+oh 1.000E+11 0.00 2.385E+04 rev / 5.864E+03 1.62 4.726E+04 / c7h14ooh3-5o2 = nc7ket35+oh 1.250E+10 0.00 1.785E+04 rev / 1.615E+02 1.83 4.420E+04 / c7h14ooh3-6o2 = nc7ket36+oh 1.563E+09 0.00 1.605E+04 rev / 2.019E+01 1.83 4.240E+04 / c7h14ooh3-7o2 = nc7ket37+oh 1.953E+08 0.00 1.905E+04 rev / 3.190E+00 1.75 4.572E+04 / c7h14ooh4-1o2 = nc7ket41+oh 1.563E+09 0.00 1.605E+04 rev / 2.553E+01 1.75 4.272E+04 / c7h14ooh4-2o2 = nc7ket42+oh 1.250E+10 0.00 1.785E+04 rev / 1.615E+02 1.83 4.420E+04 / c7h14ooh4-3o2 = nc7ket43+oh 1.000E+11 0.00 2.385E+04 rev / 5.864E+03 1.62 4.726E+04 / nc7ket12 = nc5h11cho+hco+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket13 = nc4h9cho+ch2cho+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket14 = nc3h7cho+ch2ch2cho+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket15 = c2h5cho+c3h6cho-1+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket21 = ch2o+nc5h11co+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket23 = nc4h9cho+ch3co+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket24 = nc3h7cho+ch3coch2+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket25 = c2h5cho+ch2ch2coch3+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket26 = ch3cho+c3h6coch3-1+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket31 = ch2o+nc4h9coch2+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket32 = ch3cho+nc4h9co+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket34 = nc3h7cho+c2h5co+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket35 = c2h5cho+c2h5coch2+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket36 = ch3cho+c2h5coc2h4p+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket37 = ch2o+c3h6coc2h5-1+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket41 = ch2o+nc3h7coc2h4p+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket42 = ch3cho+nc3h7coch2+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7ket43 = c2h5cho+nc3h7co+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o1-2+oh = pc4h9+c2h3cho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o1-3+oh = c6h12-1+hco+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o1-4+oh = c5h10-1+ch2cho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o1-5+oh = c4h8-1+ch2ch2cho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o2-3+oh = c2h3coch3+nc3h7+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o2-4+oh = ch3co+c5h10-1+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o2-5+oh = ch3coch2+c4h8-1+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o2-6+oh = ch2ch2coch3+c3h6+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o3-4+oh = c2h5coc2h3+c2h5+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o3-5+oh = c2h5co+c4h8-1+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o1-2+oh = ch2co+c5h11-1+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o1-3+oh = c2h4+nc4h9co+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o1-4+oh = c2h4+nc3h7coch2+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o1-5+oh = c2h4+c2h5coc2h4p+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o2-3+oh = ch3chco+pc4h9+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o2-4+oh = c3h6+nc3h7co+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o2-5+oh = c3h6+c2h5coch2+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ! specifying which c5h9 EJS c7h14o2-6+oh = ch3cho+c5h91-4+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o3-4+oh = c2h5chco+nc3h7+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ! specifying which c4h7 EJS c7h14o3-5+oh = c2h5cho+c4h71-2+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c7h14o1-2+ho2 = pc4h9+c2h3cho+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o1-3+ho2 = c6h12-1+hco+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o1-4+ho2 = c5h10-1+ch2cho+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o1-5+ho2 = c4h8-1+ch2ch2cho+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o2-3+ho2 = c2h3coch3+nc3h7+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o2-4+ho2 = ch3co+c5h10-1+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o2-5+ho2 = ch3coch2+c4h8-1+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o2-6+ho2 = ch2ch2coch3+c3h6+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o3-4+ho2 = c2h5coc2h3+c2h5+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o3-5+ho2 = c2h5co+c4h8-1+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o1-2+ho2 = ch2co+c5h11-1+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o1-3+ho2 = c2h4+nc4h9co+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o1-4+ho2 = c2h4+nc3h7coch2+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o1-5+ho2 = c2h4+c2h5coc2h4p+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o2-3+ho2 = ch3chco+pc4h9+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o2-4+ho2 = c3h6+nc3h7co+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o2-5+ho2 = c3h6+c2h5coch2+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ! specifying which c5h9 EJS c7h14o2-6+ho2 = ch3cho+c5h91-4+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14o3-4+ho2 = c2h5chco+nc3h7+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ! specifying which c4h7 EJS c7h14o3-5+ho2 = c2h5cho+c4h71-2+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7h16+o2cho = c7h15-1+ho2cho 1.680E+13 0.00 2.044E+04 rev / 1.170E+03 2.25 3.057E+03 / nc7h16+o2cho = c7h15-2+ho2cho 1.120E+13 0.00 1.769E+04 rev / 2.482E+01 2.64 2.823E+03 / nc7h16+o2cho = c7h15-3+ho2cho 1.120E+13 0.00 1.769E+04 rev / 2.482E+01 2.64 2.823E+03 / nc7h16+o2cho = c7h15-4+ho2cho 5.600E+12 0.00 1.769E+04 rev / 2.472E+01 2.64 2.823E+03 / nc5h11cho+o2 = nc5h11co+ho2 2.000E+13 0.50 4.220E+04 rev / 1.000E+07 0.00 4.000E+04 / nc5h11cho+oh = nc5h11co+h2o 2.690E+10 0.76 -3.400E+02 rev / 1.740E+10 0.76 3.120E+04 / nc5h11cho+h = nc5h11co+h2 4.000E+13 0.00 4.200E+03 rev / 1.800E+13 0.00 2.400E+04 / nc5h11cho+o = nc5h11co+oh 5.000E+12 0.00 1.790E+03 rev / 1.000E+12 0.00 1.900E+04 / nc5h11cho+ho2 = nc5h11co+h2o2 2.800E+12 0.00 1.360E+04 rev / 1.000E+12 0.00 1.000E+04 / nc5h11cho+ch3 = nc5h11co+ch4 1.700E+12 0.00 8.440E+03 rev / 1.500E+13 0.00 2.800E+04 / nc5h11cho+ch3o = nc5h11co+ch3oh 1.150E+11 0.00 1.280E+03 rev / 3.000E+11 0.00 1.800E+04 / nc5h11cho+ch3o2 = nc5h11co+ch3o2h 1.000E+12 0.00 9.500E+03 rev / 2.500E+10 0.00 1.000E+04 / nc5h11cho+oh = c5h10cho-1+h2o 5.270E+09 0.97 1.586E+03 rev / 1.071E+09 0.96 2.101E+04 / nc5h11cho+oh = c5h10cho-2+h2o 4.670E+07 1.61 -3.500E+01 rev / 1.752E+06 1.85 2.388E+04 / nc5h11cho+oh = c5h10cho-3+h2o 4.670E+07 1.61 -3.500E+01 rev / 1.752E+06 1.85 2.388E+04 / nc5h11cho+oh = c5h10cho-4+h2o 4.670E+07 1.61 -3.500E+01 rev / 1.752E+06 1.85 2.388E+04 / nc5h11cho+oh = c5h10cho-5+h2o 4.670E+07 1.61 -3.500E+01 rev / 3.317E+09 1.25 3.084E+04 / nc5h11co = c5h11-1+co 1.000E+11 0.00 9.600E+03 rev / 1.000E+11 0.00 0.000E+00 / nc5h11cho+ho2 = c5h10cho-1+h2o2 2.760E+04 2.55 1.648E+04 rev / 3.330E+04 2.22 4.442E+03 / nc5h11cho+ho2 = c5h10cho-2+h2o2 1.475E+04 2.60 1.391E+04 rev / 3.285E+03 2.51 6.362E+03 / nc5h11cho+ho2 = c5h10cho-3+h2o2 1.475E+04 2.60 1.391E+04 rev / 3.285E+03 2.51 6.362E+03 / nc5h11cho+ho2 = c5h10cho-4+h2o2 1.475E+04 2.60 1.391E+04 rev / 3.285E+03 2.51 6.362E+03 / nc5h11cho+ho2 = c5h10cho-5+h2o2 2.950E+04 2.60 1.391E+04 rev / 1.244E+07 1.91 1.332E+04 / nc5h11cho+ch3o2 = c5h10cho-1+ch3o2h 6.030E+12 0.00 1.938E+04 rev / 2.990E+13 -0.51 6.617E+03 / nc5h11cho+ch3o2 = c5h10cho-2+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 1.821E+12 -0.26 8.784E+03 / nc5h11cho+ch3o2 = c5h10cho-3+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 1.821E+12 -0.26 8.784E+03 / nc5h11cho+ch3o2 = c5h10cho-4+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 1.821E+12 -0.26 8.784E+03 / nc5h11cho+ch3o2 = c5h10cho-5+ch3o2h 3.980E+12 0.00 1.705E+04 rev / 6.897E+15 -0.86 1.574E+04 / c5h10cho-1 = c2h4+c3h6cho-1 2.680E+18 -1.58 3.041E+04 rev / 2.500E+11 0.00 7.800E+03 / c5h10cho-2 = c3h6+ch2ch2cho 9.380E+17 -1.31 3.197E+04 rev / 1.000E+11 0.00 7.800E+03 / c5h10cho-3 = c4h8-1+ch2cho 6.270E+16 -1.43 2.599E+04 rev / 1.000E+11 0.00 7.800E+03 / c5h10cho-3 = c4h7cho1-4+ch3 2.373E+14 -0.56 3.132E+04 rev / 1.000E+11 0.00 7.800E+03 / c5h10cho-4 = ac3h5cho+c2h5 7.188E+17 -1.37 3.323E+04 rev / 1.000E+11 0.00 7.800E+03 / c5h10cho-4 = c5h10-1+hco 1.057E+14 -0.41 2.633E+04 rev / 1.000E+11 0.00 7.800E+03 / c5h10cho-5 = c2h3cho+nc3h7 1.564E+19 -1.53 3.331E+04 rev / 1.000E+11 0.00 7.800E+03 / ! ---- nc4h9coch3+oh = c4h8coch3-1+h2o 2.065E+07 1.73 7.530E+02 rev / 4.278E+06 1.72 2.019E+04 / nc4h9coch3+oh = c4h8coch3-2+h2o 3.615E+07 1.64 -2.470E+02 rev / 3.070E+05 2.04 2.163E+04 / nc4h9coch3+oh = c4h8coch3-3+h2o 3.615E+07 1.64 -2.470E+02 rev / 3.070E+05 2.04 2.163E+04 / nc4h9coch3+oh = c4h8coch3-4+h2o 8.450E+11 0.00 -2.280E+02 rev / 1.633E+13 -0.23 2.864E+04 / nc4h9coch3+oh = nc4h9coch2+h2o 5.100E+11 0.00 1.192E+03 rev / 6.786E+13 -0.70 2.768E+04 / nc4h9coch3+ho2 = c4h8coch3-1+h2o2 2.380E+04 2.55 1.649E+04 rev / 2.927E+04 2.21 4.462E+03 / nc4h9coch3+ho2 = c4h8coch3-2+h2o2 5.600E+12 0.00 1.770E+04 rev / 2.823E+11 0.07 8.112E+03 / nc4h9coch3+ho2 = c4h8coch3-3+h2o2 5.600E+12 0.00 1.770E+04 rev / 2.823E+11 0.07 8.112E+03 / nc4h9coch3+ho2 = c4h8coch3-4+h2o2 2.000E+11 0.00 8.698E+03 rev / 2.294E+13 -0.56 6.100E+03 / nc4h9coch3+ho2 = nc4h9coch2+h2o2 2.380E+04 2.55 1.469E+04 rev / 1.880E+07 1.52 9.712E+03 / nc4h9coch3+ch3o2 = c4h8coch3-1+ch3o2h 3.010E+12 0.00 1.938E+04 rev / 1.521E+13 -0.51 6.627E+03 / nc4h9coch3+ch3o2 = c4h8coch3-2+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 4.123E+11 -0.11 6.744E+03 / nc4h9coch3+ch3o2 = c4h8coch3-3+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 4.123E+11 -0.11 6.744E+03 / nc4h9coch3+ch3o2 = c4h8coch3-4+ch3o2h 2.000E+12 0.00 1.525E+04 rev / 9.429E+14 -0.73 1.193E+04 / nc4h9coch3+ch3o2 = nc4h9coch2+ch3o2h 3.010E+12 0.00 1.758E+04 rev / 9.770E+15 -1.21 1.188E+04 / c4h8coch3-1 = ch2ch2coch3+c2h4 1.133E+18 -1.59 3.091E+04 rev / 1.000E+11 0.00 8.300E+03 / c4h8coch3-2 = c3h6+ch3coch2 3.175E+15 -0.79 2.622E+04 rev / 1.000E+11 0.00 8.300E+03 / c4h8coch3-3 = c4h8-1+ch3co 1.714E+18 -1.61 2.825E+04 rev / 1.000E+11 0.00 9.800E+03 / c4h8coch3-4 = c2h3coch3+c2h5 4.691E+19 -1.61 3.375E+04 rev / 1.000E+11 0.00 8.300E+03 / nc4h9coch2 = pc4h9+ch2co 1.554E+18 -1.41 4.314E+04 rev / 1.000E+11 0.00 1.160E+04 / c7h14ooh1-3 = c4h7ooh1-4+nc3h7 3.816E+14 -0.74 2.747E+04 rev / 8.500E+10 0.00 7.800E+03 / c7h14ooh1-4 = c5h10-1+c2h4+ho2 2.435E+16 -1.08 2.945E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h14ooh1-4 = c5h9ooh1-5+c2h5 1.658E+18 -1.75 2.756E+04 rev / 9.250E+10 0.00 7.800E+03 / c7h14ooh2-4 = c5h9ooh1-4+c2h5 1.667E+18 -1.75 2.767E+04 rev / 9.250E+10 0.00 7.800E+03 / c7h14ooh2-5 = c4h8-1+c3h6ooh2-1 2.134E+16 -0.96 2.880E+04 rev / 8.500E+10 0.00 7.800E+03 / c7h14ooh2-5 = c6h11ooh1-5+ch3 5.277E+12 0.17 3.028E+04 rev / 1.000E+11 0.00 7.800E+03 / c7h14ooh3-5 = c6h11ooh1-4+ch3 5.277E+12 0.17 3.028E+04 rev / 1.000E+11 0.00 7.800E+03 / c7h14ooh3-6 = c4h8ooh2-1+c3h6 5.703E+15 -0.90 2.857E+04 rev / 8.500E+10 0.00 7.800E+03 / c7h14ooh4-1 = c5h10ooh2-1+c2h4 3.822E+16 -1.08 2.874E+04 rev / 1.700E+11 0.00 7.800E+03 / c7h15-1+ho2 = c7h15o-1+oh 7.000E+12 0.00 -1.000E+03 rev / 1.129E+16 -0.75 2.698E+04 / c7h15-2+ho2 = c7h15o-2+oh 7.000E+12 0.00 -1.000E+03 rev / 1.967E+18 -1.37 2.889E+04 / c7h15-3+ho2 = c7h15o-3+oh 7.000E+12 0.00 -1.000E+03 rev / 1.967E+18 -1.37 2.889E+04 / c7h15-4+ho2 = c7h15o-4+oh 7.000E+12 0.00 -1.000E+03 rev / 1.967E+18 -1.37 2.889E+04 / c7h15-1+ch3o2 = c7h15o-1+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.103E+18 -1.33 3.175E+04 / c7h15-2+ch3o2 = c7h15o-2+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.921E+20 -1.95 3.366E+04 / c7h15-3+ch3o2 = c7h15o-3+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.921E+20 -1.95 3.366E+04 / c7h15-4+ch3o2 = c7h15o-4+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.921E+20 -1.95 3.366E+04 / c4h7ooh1-4 = c4h7o1-4+oh 2.021E+20 -1.53 4.704E+04 rev / 2.000E+13 0.00 0.000E+00 / c5h9ooh1-4 = c5h9o1-4+oh 1.178E+20 -1.38 4.605E+04 rev / 2.000E+13 0.00 0.000E+00 / c5h9ooh1-5 = c5h9o1-5+oh 1.594E+20 -1.50 4.699E+04 rev / 2.000E+13 0.00 0.000E+00 / c6h11ooh1-4 = c6h11o1-4+oh 1.234E+20 -1.39 4.605E+04 rev / 2.000E+13 0.00 0.000E+00 / c6h11ooh1-5 = c6h11o1-5+oh 1.234E+20 -1.39 4.605E+04 rev / 2.000E+13 0.00 0.000E+00 / c4h7o1-4 = ch2o+c3h5-a 2.412E+16 -1.14 7.550E+03 rev / 1.000E+11 0.00 1.190E+04 / c5h9o1-4 = ch3cho+c3h5-a 7.715E+20 -2.43 5.890E+03 rev / 5.000E+10 0.00 9.600E+03 / c5h9o1-4 = ac3h5cho+ch3 1.112E+17 -1.21 1.796E+04 rev / 1.000E+11 0.00 9.600E+03 / c5h9o1-5 = ch2o+c4h71-4 4.310E+17 -1.33 1.794E+04 rev / 1.000E+11 0.00 9.600E+03 / c6h11o1-4 = ac3h5cho+c2h5 7.268E+20 -2.10 1.887E+04 rev / 1.000E+11 0.00 9.600E+03 / c6h11o1-4 = c2h5cho+c3h5-a 1.211E+21 -2.46 5.641E+03 rev / 5.000E+10 0.00 9.600E+03 / c6h11o1-5 = c4h7cho1-4+ch3 2.399E+17 -1.30 1.696E+04 rev / 1.000E+11 0.00 9.600E+03 / c6h11o1-5 = ch3cho+c4h71-4 1.999E+22 -2.58 1.853E+04 rev / 1.000E+11 0.00 9.600E+03 / ! c4h71-4 = c2h4+c2h3 8.766E+12 -0.22 3.629E+04 ! rev / 2.000E+11 0.00 7.800E+03 / ! ---- ! reactions from ic8_2e.mech ! ---- ic6h14 = ic4h9+c2h5 4.681E+22 -1.76 8.741E+04 rev / 4.000E+12 0.00 -5.960E+02 / ic6h14 = ic3h7+nc3h7 4.358E+19 -0.73 8.583E+04 rev / 4.000E+12 0.00 -5.960E+02 / ic6h14 = dc5h11+ch3 7.038E+18 -0.86 8.722E+04 rev / 4.000E+12 0.00 -5.960E+02 / ic6h14 = c5h11-2+ch3 5.257E+15 0.21 8.430E+04 rev / 4.000E+12 0.00 -5.960E+02 / ic6h14 = ac6h13+h 1.475E+19 -1.00 1.032E+05 rev / 3.610E+13 0.00 0.000E+00 / ic6h14 = bc6h13+h 7.996E+20 -1.56 9.866E+04 rev / 3.610E+13 0.00 0.000E+00 / ic6h14 = cc6h13+h 2.184E+20 -1.34 1.006E+05 rev / 3.610E+13 0.00 0.000E+00 / ic6h14 = dc6h13+h 2.184E+20 -1.34 1.006E+05 rev / 3.610E+13 0.00 0.000E+00 / ic6h14 = ec6h13+h 1.475E+19 -1.00 1.032E+05 rev / 3.610E+13 0.00 0.000E+00 / ic6h14+h = ac6h13+h2 1.880E+05 2.75 6.280E+03 rev / 8.678E+03 2.75 1.056E+04 / ic6h14+h = bc6h13+h2 6.020E+05 2.40 2.583E+03 rev / 5.125E+02 2.96 1.136E+04 / ic6h14+h = cc6h13+h2 1.300E+06 2.40 4.471E+03 rev / 4.052E+03 2.74 1.127E+04 / ic6h14+h = dc6h13+h2 1.300E+06 2.40 4.471E+03 rev / 4.052E+03 2.74 1.127E+04 / ic6h14+h = ec6h13+h2 9.400E+04 2.75 6.280E+03 rev / 4.339E+03 2.75 1.056E+04 / ic6h14+o = ac6h13+oh 2.697E+07 2.03 5.136E+03 rev / 5.468E+05 2.03 7.321E+03 / ic6h14+o = bc6h13+oh 3.968E+05 2.40 1.150E+03 rev / 1.484E+02 2.96 7.837E+03 / ic6h14+o = cc6h13+oh 5.946E+05 2.44 2.846E+03 rev / 8.139E+02 2.78 7.546E+03 / ic6h14+o = dc6h13+oh 5.946E+05 2.44 2.846E+03 rev / 8.139E+02 2.78 7.546E+03 / ic6h14+o = ec6h13+oh 1.046E+06 2.42 4.766E+03 rev / 2.121E+04 2.42 6.951E+03 / ic6h14+oh = ac6h13+h2o 1.054E+10 0.97 1.590E+03 rev / 2.107E+09 0.97 2.103E+04 / ic6h14+oh = bc6h13+h2o 5.733E+10 0.51 6.300E+01 rev / 2.113E+08 1.07 2.400E+04 / ic6h14+oh = cc6h13+h2o 4.670E+07 1.61 -3.500E+01 rev / 6.302E+05 1.95 2.192E+04 / ic6h14+oh = dc6h13+h2o 4.670E+07 1.61 -3.500E+01 rev / 6.302E+05 1.95 2.192E+04 / ic6h14+oh = ec6h13+h2o 5.270E+09 0.97 1.590E+03 rev / 1.053E+09 0.97 2.103E+04 / ic6h14+ch3 = ac6h13+ch4 9.067E-01 3.65 7.154E+03 rev / 1.093E+00 3.65 1.191E+04 / ic6h14+ch3 = bc6h13+ch4 6.010E-10 6.36 8.930E+02 rev / 1.337E-11 6.92 1.015E+04 / ic6h14+ch3 = cc6h13+ch4 8.400E+04 2.13 7.574E+03 rev / 6.839E+03 2.47 1.485E+04 / ic6h14+ch3 = dc6h13+ch4 8.400E+04 2.13 7.574E+03 rev / 6.839E+03 2.47 1.485E+04 / ic6h14+ch3 = ec6h13+ch4 4.520E-01 3.65 7.154E+03 rev / 5.451E-01 3.65 1.191E+04 / ic6h14+ho2 = ac6h13+h2o2 1.680E+13 0.00 2.044E+04 rev / 4.600E+12 0.00 9.810E+03 / ic6h14+ho2 = bc6h13+h2o2 2.800E+12 0.00 1.601E+04 rev / 3.000E+12 0.00 7.400E+03 / ic6h14+ho2 = cc6h13+h2o2 5.600E+12 0.00 1.769E+04 rev / 2.690E+12 0.00 7.410E+03 / ic6h14+ho2 = dc6h13+h2o2 5.600E+12 0.00 1.769E+04 rev / 2.690E+12 0.00 7.410E+03 / ic6h14+ho2 = ec6h13+h2o2 8.400E+12 0.00 2.044E+04 rev / 9.966E+12 -0.33 8.415E+03 / ic6h14+ch3o = ac6h13+ch3oh 3.200E+11 0.00 7.000E+03 rev / 7.122E+09 0.02 9.550E+03 / ic6h14+ch3o = bc6h13+ch3oh 1.900E+10 0.00 2.800E+03 rev / 7.799E+06 0.59 9.852E+03 / ic6h14+ch3o = cc6h13+ch3oh 1.100E+11 0.00 5.000E+03 rev / 1.653E+08 0.36 1.007E+04 / ic6h14+ch3o = dc6h13+ch3oh 1.100E+11 0.00 5.000E+03 rev / 1.653E+08 0.36 1.007E+04 / ic6h14+ch3o = ec6h13+ch3oh 1.580E+11 0.00 7.000E+03 rev / 1.200E+10 0.00 9.200E+03 / ic6h14+o2 = ac6h13+ho2 4.200E+13 0.00 5.281E+04 rev / 3.522E+10 0.32 -3.970E+02 / ic6h14+o2 = bc6h13+ho2 7.000E+12 0.00 4.801E+04 rev / 1.083E+08 0.89 -6.951E+02 / ic6h14+o2 = cc6h13+ho2 1.400E+13 0.00 5.016E+04 rev / 7.927E+08 0.66 -5.320E+02 / ic6h14+o2 = dc6h13+ho2 1.400E+13 0.00 5.016E+04 rev / 7.927E+08 0.66 -5.320E+02 / ic6h14+o2 = ec6h13+ho2 2.100E+13 0.00 5.281E+04 rev / 1.761E+10 0.32 -3.970E+02 / ic6h14+c2h5 = ac6h13+c2h6 1.000E+11 0.00 1.340E+04 rev / 3.200E+11 0.00 1.230E+04 / ic6h14+c2h5 = bc6h13+c2h6 1.000E+11 0.00 7.900E+03 rev / 3.000E+11 0.00 2.100E+04 / ic6h14+c2h5 = cc6h13+c2h6 5.000E+10 0.00 1.040E+04 rev / 1.000E+11 0.00 1.290E+04 / ic6h14+c2h5 = dc6h13+c2h6 5.000E+10 0.00 1.040E+04 rev / 1.000E+11 0.00 1.290E+04 / ic6h14+c2h5 = ec6h13+c2h6 5.000E+10 0.00 1.340E+04 rev / 3.240E+11 0.00 1.230E+04 / ic6h14+c2h3 = ac6h13+c2h4 1.000E+12 0.00 1.800E+04 rev / 2.600E+12 0.00 2.540E+04 / ic6h14+c2h3 = bc6h13+c2h4 2.000E+11 0.00 1.430E+04 rev / 2.400E+12 0.00 2.300E+04 / ic6h14+c2h3 = cc6h13+c2h4 3.980E+11 0.00 1.680E+04 rev / 2.000E+12 0.00 2.420E+04 / ic6h14+c2h3 = dc6h13+c2h4 3.980E+11 0.00 1.680E+04 rev / 2.000E+12 0.00 2.420E+04 / ic6h14+c2h3 = ec6h13+c2h4 5.000E+11 0.00 1.800E+04 rev / 2.510E+12 0.00 2.540E+04 / ic6h14+ch3o2 = ac6h13+ch3o2h 1.680E+13 0.00 2.044E+04 rev / 4.150E+13 -0.51 5.395E+03 / ic6h14+ch3o2 = bc6h13+ch3o2h 2.800E+12 0.00 1.601E+04 rev / 1.276E+11 0.06 5.464E+03 / ic6h14+ch3o2 = cc6h13+ch3o2h 5.600E+12 0.00 1.769E+04 rev / 9.341E+11 -0.17 5.157E+03 / ic6h14+ch3o2 = dc6h13+ch3o2h 5.600E+12 0.00 1.769E+04 rev / 9.341E+11 -0.17 5.157E+03 / ic6h14+ch3o2 = ec6h13+ch3o2h 8.400E+12 0.00 2.044E+04 rev / 2.075E+13 -0.51 5.395E+03 / ic6h14+ac6h13 = bc6h13+ic6h14 2.500E+10 0.00 7.900E+03 rev / 1.500E+11 0.00 1.230E+04 / ic6h14+ac6h13 = cc6h13+ic6h14 5.000E+10 0.00 1.040E+04 rev / 1.500E+11 0.00 1.230E+04 / ic6h14+ac6h13 = dc6h13+ic6h14 5.000E+10 0.00 1.040E+04 rev / 1.500E+11 0.00 1.230E+04 / ic6h14+ac6h13 = ec6h13+ic6h14 7.500E+10 0.00 1.230E+04 rev / 1.500E+11 0.00 1.230E+04 / ic6h14+bc6h13 = cc6h13+ic6h14 5.000E+10 0.00 1.040E+04 rev / 2.500E+10 0.00 7.900E+03 / ic6h14+bc6h13 = dc6h13+ic6h14 5.000E+10 0.00 1.040E+04 rev / 2.500E+10 0.00 7.900E+03 / ic6h14+bc6h13 = ec6h13+ic6h14 7.500E+10 0.00 1.230E+04 rev / 2.500E+10 0.00 7.900E+03 / ic6h14+cc6h13 = dc6h13+ic6h14 5.000E+10 0.00 1.040E+04 rev / 5.000E+10 0.00 1.040E+04 / ic6h14+cc6h13 = ec6h13+ic6h14 7.500E+10 0.00 1.230E+04 rev / 5.000E+10 0.00 1.040E+04 / ic6h14+dc6h13 = ec6h13+ic6h14 7.500E+10 0.00 1.230E+04 rev / 5.000E+10 0.00 1.040E+04 / ac6h13o2+ic6h14 = ac6h13o2h+ac6h13 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / bc6h13o2+ic6h14 = bc6h13o2h+ac6h13 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / cc6h13o2+ic6h14 = cc6h13o2h+ac6h13 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / dc6h13o2+ic6h14 = dc6h13o2h+ac6h13 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / ec6h13o2+ic6h14 = ec6h13o2h+ac6h13 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / ac6h13o2+ic6h14 = ac6h13o2h+bc6h13 2.016E+12 0.00 1.600E+04 rev / 1.440E+10 0.00 1.500E+04 / bc6h13o2+ic6h14 = bc6h13o2h+bc6h13 2.016E+12 0.00 1.600E+04 rev / 1.440E+10 0.00 1.500E+04 / cc6h13o2+ic6h14 = cc6h13o2h+bc6h13 2.016E+12 0.00 1.600E+04 rev / 1.440E+10 0.00 1.500E+04 / dc6h13o2+ic6h14 = dc6h13o2h+bc6h13 2.016E+12 0.00 1.600E+04 rev / 1.440E+10 0.00 1.500E+04 / ec6h13o2+ic6h14 = ec6h13o2h+bc6h13 2.016E+12 0.00 1.600E+04 rev / 1.440E+10 0.00 1.500E+04 / ac6h13o2+ic6h14 = ac6h13o2h+cc6h13 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / bc6h13o2+ic6h14 = bc6h13o2h+cc6h13 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / cc6h13o2+ic6h14 = cc6h13o2h+cc6h13 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / dc6h13o2+ic6h14 = dc6h13o2h+cc6h13 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / ec6h13o2+ic6h14 = ec6h13o2h+cc6h13 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / ac6h13o2+ic6h14 = ac6h13o2h+dc6h13 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / bc6h13o2+ic6h14 = bc6h13o2h+dc6h13 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / cc6h13o2+ic6h14 = cc6h13o2h+dc6h13 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / dc6h13o2+ic6h14 = dc6h13o2h+dc6h13 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / ec6h13o2+ic6h14 = ec6h13o2h+dc6h13 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / ac6h13o2+ic6h14 = ac6h13o2h+ec6h13 6.048E+12 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / bc6h13o2+ic6h14 = bc6h13o2h+ec6h13 6.048E+12 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / cc6h13o2+ic6h14 = cc6h13o2h+ec6h13 6.048E+12 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / dc6h13o2+ic6h14 = dc6h13o2h+ec6h13 6.048E+12 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / ec6h13o2+ic6h14 = ec6h13o2h+ec6h13 6.048E+12 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / ac6h13 = nc3h7+c3h6 2.637E+18 -1.31 3.125E+04 rev / 1.500E+11 0.00 9.200E+03 / ac6h13 = c5h10-1+ch3 7.937E+14 -0.44 3.052E+04 rev / 1.500E+11 0.00 9.200E+03 / ac6h13 = ac6h12+h 4.616E+16 -0.93 3.710E+04 rev / 1.000E+13 0.00 3.200E+03 / bc6h13 = ic4h8+c2h5 2.457E+17 -1.19 3.035E+04 rev / 1.500E+11 0.00 7.200E+03 / bc6h13 = ac6h12+h 8.513E+14 -0.36 3.960E+04 rev / 1.000E+13 0.00 1.200E+03 / bc6h13 = bc6h12+h 1.743E+15 -0.53 3.843E+04 rev / 1.000E+13 0.00 2.900E+03 / cc6h13 = c5h10-2+ch3 1.541E+15 -0.70 3.018E+04 rev / 1.500E+11 0.00 9.200E+03 / cc6h13 = bc6h12+h 6.381E+15 -0.76 3.675E+04 rev / 1.000E+13 0.00 3.200E+03 / ic6h11+ho2 = cc6h11o-b+oh 1.000E+13 0.00 0.000E+00 rev / 2.674E+15 -1.00 1.707E+04 / dc6h13 = ic3h7+c3h6 7.204E+13 -0.03 2.790E+04 rev / 1.500E+11 0.00 7.800E+03 / dc6h13 = cc6h12+h 2.982E+15 -0.73 3.787E+04 rev / 1.000E+13 0.00 2.900E+03 / dc6h13 = dc6h12+h 1.398E+15 -0.55 3.877E+04 rev / 1.000E+13 0.00 1.200E+03 / ec6h13 = ic4h9+c2h4 1.616E+18 -1.56 2.980E+04 rev / 1.700E+11 0.00 7.200E+03 / ec6h13 = dc6h12+h 2.071E+16 -0.89 3.795E+04 rev / 1.000E+13 0.00 2.900E+03 / ac6h13+o2 = ac6h12+ho2 1.500E-19 0.00 2.000E+03 rev / 2.000E-19 0.00 1.750E+04 / bc6h13+o2 = ac6h12+ho2 9.000E-19 0.00 5.020E+03 rev / 2.000E-19 0.00 1.750E+04 / bc6h13+o2 = bc6h12+ho2 3.000E-19 0.00 3.000E+03 rev / 2.000E-19 0.00 1.750E+04 / cc6h13+o2 = bc6h12+ho2 1.500E-19 0.00 2.000E+03 rev / 2.000E-19 0.00 1.750E+04 / cc6h13+o2 = cc6h12+ho2 3.000E-19 0.00 3.000E+03 rev / 2.000E-19 0.00 1.750E+04 / dc6h13+o2 = cc6h12+ho2 3.000E-19 0.00 3.000E+03 rev / 2.000E-19 0.00 1.750E+04 / dc6h13+o2 = dc6h12+ho2 4.500E-19 0.00 5.020E+03 rev / 2.000E-19 0.00 1.750E+04 / ec6h13+o2 = dc6h12+ho2 3.000E-19 0.00 3.000E+03 rev / 2.000E-19 0.00 1.750E+04 / ac6h13 = dc6h13 2.000E+11 0.00 1.810E+04 rev / 6.000E+11 0.00 2.110E+04 / ac6h13 = ec6h13 3.000E+11 0.00 1.410E+04 rev / 6.000E+11 0.00 1.410E+04 / bc6h13 = ec6h13 3.000E+11 0.00 2.110E+04 rev / 1.000E+11 0.00 1.610E+04 / ac6h12+oh = ic6h11+h2o 3.000E+13 0.00 1.230E+03 rev / 9.392E+14 0.08 4.009E+04 / bc6h12+oh = ic6h11+h2o 3.000E+13 0.00 1.230E+03 rev / 1.923E+15 -0.09 3.722E+04 / cc6h12+oh = ic6h11+h2o 3.000E+13 0.00 1.230E+03 rev / 8.986E+14 -0.06 3.864E+04 / dc6h12+oh = ic6h11+h2o 3.000E+13 0.00 1.230E+03 rev / 4.214E+14 0.11 4.124E+04 / ac6h12+h = ic6h11+h2 3.700E+13 0.00 3.900E+03 rev / 2.675E+14 0.08 2.760E+04 / bc6h12+h = ic6h11+h2 3.700E+13 0.00 3.900E+03 rev / 5.478E+14 -0.09 2.473E+04 / cc6h12+h = ic6h11+h2 3.700E+13 0.00 3.900E+03 rev / 2.560E+14 -0.06 2.615E+04 / dc6h12+h = ic6h11+h2 3.700E+13 0.00 3.900E+03 rev / 1.200E+14 0.11 2.875E+04 / ac6h12+ch3 = ic6h11+ch4 1.000E+12 0.00 7.300E+03 rev / 1.889E+14 0.08 3.148E+04 / bc6h12+ch3 = ic6h11+ch4 1.000E+12 0.00 7.300E+03 rev / 3.868E+14 -0.09 2.861E+04 / cc6h12+ch3 = ic6h11+ch4 1.000E+12 0.00 7.300E+03 rev / 1.807E+14 -0.06 3.003E+04 / dc6h12+ch3 = ic6h11+ch4 1.000E+12 0.00 7.300E+03 rev / 8.476E+13 0.11 3.263E+04 / ac6h12+o = ic6h11+oh 2.204E+11 -0.08 8.295E+03 rev / 7.000E+11 0.00 2.990E+04 / bc6h12+o = ic6h11+oh 1.076E+11 0.09 1.117E+04 rev / 7.000E+11 0.00 2.990E+04 / cc6h12+o = ic6h11+oh 2.304E+11 0.06 9.745E+03 rev / 7.000E+11 0.00 2.990E+04 / dc6h12+o = ic6h11+oh 4.912E+11 -0.11 7.145E+03 rev / 7.000E+11 0.00 2.990E+04 / ic6h11 = c3h6+c3h5-a 2.500E+13 0.00 4.500E+04 rev / 0.000E+00 0.00 0.000E+00 / ac6h12+oh = c5h11-2+ch2o 1.000E+11 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / bc6h12+oh = ch3coch3+nc3h7 1.000E+11 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / bc6h12+oh = c2h5cho+ic3h7 1.000E+11 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / cc6h12+oh = ic4h9+ch3cho 1.000E+11 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / dc6h12+oh = dc5h11+ch2o 1.000E+11 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ac6h12+o = c5h11-2+hco 1.000E+11 0.00 -1.050E+03 rev / 0.000E+00 0.00 0.000E+00 / cc6h12+o = ic4h9+ch3co 1.000E+11 0.00 -1.050E+03 rev / 0.000E+00 0.00 0.000E+00 / dc6h12+o = dc5h11+hco 1.000E+11 0.00 -1.050E+03 rev / 0.000E+00 0.00 0.000E+00 / ac6h12 = ic4h7+c2h5 1.000E+16 0.00 7.100E+04 rev / 1.000E+13 0.00 0.000E+00 / bc6h12 = ch3+ic5h9 1.000E+16 0.00 7.100E+04 rev / 1.000E+13 0.00 0.000E+00 / ! specifying c5h9 cc6h12 = ch3+c5h91-3 1.000E+16 0.00 7.100E+04 rev / 1.000E+13 0.00 0.000E+00 / dc6h12 = ic3h7+c3h5-a 1.000E+16 0.00 7.100E+04 rev / 1.000E+13 0.00 0.000E+00 / ac6h13o2 = ac6h13+o2 1.607E+20 -1.64 3.571E+04 rev / 4.520E+12 0.00 0.000E+00 / bc6h13o2 = bc6h13+o2 3.300E+24 -2.55 3.730E+04 rev / 1.410E+13 0.00 0.000E+00 / cc6h13o2 = cc6h13+o2 7.401E+22 -2.28 3.799E+04 rev / 7.540E+12 0.00 0.000E+00 / dc6h13o2 = dc6h13+o2 7.401E+22 -2.28 3.799E+04 rev / 7.540E+12 0.00 0.000E+00 / ec6h13o2 = ec6h13+o2 3.202E+20 -1.64 3.571E+04 rev / 4.520E+12 0.00 0.000E+00 / ac6h13+ac6h13o2 = ac6h13o+ac6h13o 7.000E+12 0.00 -1.000E+03 rev / 3.808E+13 -0.18 2.979E+04 / ac6h13+bc6h13o2 = ac6h13o+bc6h13o 7.000E+12 0.00 -1.000E+03 rev / 2.297E+13 -0.17 3.059E+04 / ac6h13+cc6h13o2 = ac6h13o+cc6h13o 7.000E+12 0.00 -1.000E+03 rev / 3.582E+13 -0.17 2.950E+04 / ac6h13+dc6h13o2 = ac6h13o+dc6h13o 7.000E+12 0.00 -1.000E+03 rev / 3.582E+13 -0.17 2.950E+04 / ac6h13+ec6h13o2 = ac6h13o+ec6h13o 7.000E+12 0.00 -1.000E+03 rev / 3.809E+13 -0.18 2.979E+04 / bc6h13+ac6h13o2 = bc6h13o+ac6h13o 7.000E+12 0.00 -1.000E+03 rev / 1.512E+17 -1.08 3.218E+04 / bc6h13+bc6h13o2 = bc6h13o+bc6h13o 7.000E+12 0.00 -1.000E+03 rev / 9.122E+16 -1.07 3.298E+04 / bc6h13+cc6h13o2 = bc6h13o+cc6h13o 7.000E+12 0.00 -1.000E+03 rev / 1.422E+17 -1.07 3.189E+04 / bc6h13+dc6h13o2 = bc6h13o+dc6h13o 7.000E+12 0.00 -1.000E+03 rev / 1.422E+17 -1.07 3.189E+04 / bc6h13+ec6h13o2 = bc6h13o+ec6h13o 7.000E+12 0.00 -1.000E+03 rev / 1.512E+17 -1.08 3.218E+04 / cc6h13+ac6h13o2 = cc6h13o+ac6h13o 7.000E+12 0.00 -1.000E+03 rev / 9.888E+15 -0.81 3.178E+04 / cc6h13+bc6h13o2 = cc6h13o+bc6h13o 7.000E+12 0.00 -1.000E+03 rev / 5.965E+15 -0.80 3.258E+04 / cc6h13+cc6h13o2 = cc6h13o+cc6h13o 7.000E+12 0.00 -1.000E+03 rev / 9.301E+15 -0.80 3.149E+04 / cc6h13+dc6h13o2 = cc6h13o+dc6h13o 7.000E+12 0.00 -1.000E+03 rev / 9.301E+15 -0.80 3.149E+04 / cc6h13+ec6h13o2 = cc6h13o+ec6h13o 7.000E+12 0.00 -1.000E+03 rev / 9.889E+15 -0.81 3.178E+04 / dc6h13+ac6h13o2 = dc6h13o+ac6h13o 7.000E+12 0.00 -1.000E+03 rev / 9.888E+15 -0.81 3.178E+04 / dc6h13+bc6h13o2 = dc6h13o+bc6h13o 7.000E+12 0.00 -1.000E+03 rev / 5.965E+15 -0.80 3.258E+04 / dc6h13+cc6h13o2 = dc6h13o+cc6h13o 7.000E+12 0.00 -1.000E+03 rev / 9.301E+15 -0.80 3.149E+04 / dc6h13+dc6h13o2 = dc6h13o+dc6h13o 7.000E+12 0.00 -1.000E+03 rev / 9.301E+15 -0.80 3.149E+04 / dc6h13+ec6h13o2 = dc6h13o+ec6h13o 7.000E+12 0.00 -1.000E+03 rev / 9.889E+15 -0.81 3.178E+04 / ec6h13+ac6h13o2 = ec6h13o+ac6h13o 7.000E+12 0.00 -1.000E+03 rev / 7.589E+13 -0.18 2.979E+04 / ec6h13+bc6h13o2 = ec6h13o+bc6h13o 7.000E+12 0.00 -1.000E+03 rev / 4.578E+13 -0.17 3.059E+04 / ec6h13+cc6h13o2 = ec6h13o+cc6h13o 7.000E+12 0.00 -1.000E+03 rev / 7.138E+13 -0.17 2.950E+04 / ec6h13+dc6h13o2 = ec6h13o+dc6h13o 7.000E+12 0.00 -1.000E+03 rev / 7.138E+13 -0.17 2.950E+04 / ec6h13+ec6h13o2 = ec6h13o+ec6h13o 7.000E+12 0.00 -1.000E+03 rev / 7.590E+13 -0.18 2.979E+04 / ac6h13o2 = ac6h12ooh-a 3.750E+10 0.00 2.440E+04 rev / 2.188E+11 -0.57 9.010E+03 / ac6h13o2 = ac6h12ooh-b 1.000E+11 0.00 2.410E+04 rev / 3.328E+09 0.01 1.301E+04 / ac6h13o2 = ac6h12ooh-c 2.500E+10 0.00 2.085E+04 rev / 4.227E+09 -0.17 7.910E+03 / ac6h13o2 = ac6h12ooh-d 3.125E+09 0.00 1.905E+04 rev / 5.283E+08 -0.17 6.110E+03 / ac6h13o2 = ac6h12ooh-e 5.860E+08 0.00 2.555E+04 rev / 3.419E+09 -0.57 1.016E+04 / bc6h13o2 = bc6h12ooh-a 6.000E+11 0.00 2.940E+04 rev / 1.337E+12 -0.50 1.393E+04 / bc6h13o2 = bc6h12ooh-c 2.000E+11 0.00 2.685E+04 rev / 1.912E+10 -0.15 1.389E+04 / bc6h13o2 = bc6h12ooh-d 2.500E+10 0.00 2.085E+04 rev / 2.390E+09 -0.15 7.890E+03 / bc6h13o2 = bc6h12ooh-e 4.688E+09 0.00 2.235E+04 rev / 1.045E+10 -0.50 6.880E+03 / cc6h13o2 = cc6h12ooh-a 7.500E+10 0.00 2.440E+04 rev / 3.455E+11 -0.59 9.040E+03 / cc6h13o2 = cc6h12ooh-b 1.000E+11 0.00 2.410E+04 rev / 1.064E+10 -0.06 1.305E+04 / cc6h13o2 = cc6h12ooh-d 2.000E+11 0.00 2.685E+04 rev / 2.829E+10 -0.14 1.390E+04 / cc6h13o2 = cc6h12ooh-e 3.750E+10 0.00 2.440E+04 rev / 2.597E+11 -0.59 9.040E+03 / dc6h13o2 = dc6h12ooh-a 9.376E+09 0.00 2.235E+04 rev / 4.319E+10 -0.59 6.990E+03 / dc6h13o2 = dc6h12ooh-b 1.250E+10 0.00 1.910E+04 rev / 1.330E+09 -0.06 8.050E+03 / dc6h13o2 = dc6h12ooh-c 2.000E+11 0.00 2.685E+04 rev / 2.829E+10 -0.14 1.390E+04 / dc6h13o2 = dc6h12ooh-e 3.000E+11 0.00 2.940E+04 rev / 2.077E+12 -0.59 1.404E+04 / ec6h13o2 = ec6h12ooh-a 1.172E+09 0.00 2.555E+04 rev / 4.549E+09 -0.57 1.016E+04 / ec6h13o2 = ec6h12ooh-b 1.563E+09 0.00 1.705E+04 rev / 3.121E+08 0.01 5.960E+03 / ec6h13o2 = ec6h12ooh-c 2.500E+10 0.00 2.085E+04 rev / 1.266E+10 -0.17 7.910E+03 / ec6h13o2 = ec6h12ooh-d 2.000E+11 0.00 2.685E+04 rev / 1.013E+11 -0.17 1.391E+04 / ac6h13o2+ho2 = ac6h13o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 5.094E+13 -0.83 3.447E+04 / bc6h13o2+ho2 = bc6h13o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 4.656E+13 -0.82 3.446E+04 / cc6h13o2+ho2 = cc6h13o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 5.882E+13 -0.85 3.450E+04 / dc6h13o2+ho2 = dc6h13o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 5.882E+13 -0.85 3.450E+04 / ec6h13o2+ho2 = ec6h13o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 5.094E+13 -0.83 3.447E+04 / ac6h13o2+h2o2 = ac6h13o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / bc6h13o2+h2o2 = bc6h13o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / cc6h13o2+h2o2 = cc6h13o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / dc6h13o2+h2o2 = dc6h13o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / ec6h13o2+h2o2 = ec6h13o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / ac6h13o2+ch3o2 = ac6h13o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / bc6h13o2+ch3o2 = bc6h13o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / cc6h13o2+ch3o2 = cc6h13o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / dc6h13o2+ch3o2 = dc6h13o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ec6h13o2+ch3o2 = ec6h13o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ac6h13o2+ac6h13o2 = o2+ac6h13o+ac6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ac6h13o2+bc6h13o2 = o2+ac6h13o+bc6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ac6h13o2+cc6h13o2 = o2+ac6h13o+cc6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ac6h13o2+dc6h13o2 = o2+ac6h13o+dc6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ac6h13o2+ec6h13o2 = o2+ac6h13o+ec6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / bc6h13o2+bc6h13o2 = o2+bc6h13o+bc6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / bc6h13o2+cc6h13o2 = o2+bc6h13o+cc6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / bc6h13o2+dc6h13o2 = o2+bc6h13o+dc6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / bc6h13o2+ec6h13o2 = o2+bc6h13o+ec6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / cc6h13o2+cc6h13o2 = o2+cc6h13o+cc6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / cc6h13o2+dc6h13o2 = o2+cc6h13o+dc6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / cc6h13o2+ec6h13o2 = o2+cc6h13o+ec6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / dc6h13o2+dc6h13o2 = o2+dc6h13o+dc6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / dc6h13o2+ec6h13o2 = o2+dc6h13o+ec6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ec6h13o2+ec6h13o2 = o2+ec6h13o+ec6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ac6h13o2h = ac6h13o+oh 1.500E+16 0.00 4.250E+04 rev / 1.504E+08 1.74 -3.045E+03 / bc6h13o2h = bc6h13o+oh 7.500E+15 0.00 4.154E+04 rev / 4.965E+07 1.73 -3.195E+03 / cc6h13o2h = cc6h13o+oh 9.450E+15 0.00 4.160E+04 rev / 7.721E+07 1.76 -4.265E+03 / dc6h13o2h = dc6h13o+oh 9.450E+15 0.00 4.160E+04 rev / 7.721E+07 1.76 -4.265E+03 / ec6h13o2h = ec6h13o+oh 1.500E+16 0.00 4.250E+04 rev / 1.505E+08 1.74 -3.045E+03 / ac6h13o = ch2o+c5h11-2 1.099E+14 -0.21 1.799E+04 rev / 1.000E+11 0.00 1.190E+04 / bc6h13o = nc3h7+ch3coch3 3.278E+18 -1.28 1.666E+04 rev / 1.000E+11 0.00 1.190E+04 / cc6h13o = c2h5cho+ic3h7 1.163E+19 -1.46 1.853E+04 rev / 1.000E+11 0.00 1.190E+04 / dc6h13o = ch3cho+ic4h9 2.055E+22 -2.58 2.084E+04 rev / 1.000E+11 0.00 1.190E+04 / ec6h13o = ch2o+dc5h11 2.932E+17 -1.28 2.091E+04 rev / 1.000E+11 0.00 1.190E+04 / ac6h12ooh-b = a-bc6h12o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ac6h12ooh-a = a-ac6h12o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / ac6h12ooh-c = a-cc6h12o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / ac6h12ooh-d = a-dc6h12o+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ac6h12ooh-e = a-ec6h12o+oh 1.172E+09 0.00 1.800E+03 rev / 0.000E+00 0.00 0.000E+00 / bc6h12ooh-a = a-bc6h12o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / bc6h12ooh-c = b-cc6h12o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / bc6h12ooh-d = b-dc6h12o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / bc6h12ooh-e = b-ec6h12o+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / cc6h12ooh-b = b-cc6h12o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / cc6h12ooh-d = c-dc6h12o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / cc6h12ooh-a = a-cc6h12o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / cc6h12ooh-e = c-ec6h12o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / dc6h12ooh-c = c-dc6h12o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / dc6h12ooh-e = d-ec6h12o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / dc6h12ooh-b = b-dc6h12o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / dc6h12ooh-a = a-dc6h12o+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ec6h12ooh-d = d-ec6h12o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ec6h12ooh-c = c-ec6h12o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / ec6h12ooh-b = b-ec6h12o+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ec6h12ooh-a = a-ec6h12o+oh 1.172E+09 0.00 1.800E+03 rev / 0.000E+00 0.00 0.000E+00 / ac6h12ooh-b = ac6h12+ho2 4.694E+18 -1.89 2.061E+04 rev / 2.944E+11 0.00 1.205E+04 / bc6h12ooh-a = ac6h12+ho2 3.815E+22 -2.73 2.232E+04 rev / 2.944E+11 0.00 1.205E+04 / bc6h12ooh-c = bc6h12+ho2 1.974E+21 -2.56 2.000E+04 rev / 1.734E+11 0.00 1.009E+04 / cc6h12ooh-b = bc6h12+ho2 3.372E+20 -2.43 2.061E+04 rev / 1.734E+11 0.00 1.009E+04 / cc6h12ooh-d = cc6h12+ho2 3.171E+20 -2.48 2.159E+04 rev / 2.624E+11 0.00 1.154E+04 / dc6h12ooh-c = cc6h12+ho2 3.171E+20 -2.48 2.159E+04 rev / 2.624E+11 0.00 1.154E+04 / dc6h12ooh-e = dc6h12+ho2 1.265E+22 -2.75 2.369E+04 rev / 4.560E+11 0.00 1.346E+04 / ec6h12ooh-d = dc6h12+ho2 9.890E+19 -2.03 2.132E+04 rev / 4.560E+11 0.00 1.346E+04 / ac6h12ooh-a = oh+ch2o+c5h10-1 4.295E+15 -0.58 2.939E+04 rev / 0.000E+00 0.00 0.000E+00 / ac6h12ooh-c = oh+ch2o+c5h10-2 5.329E+14 -0.45 2.922E+04 rev / 0.000E+00 0.00 0.000E+00 / ac6h12ooh-d = ho2+c3h6+c3h6 3.236E+17 -1.41 2.748E+04 rev / 0.000E+00 0.00 0.000E+00 / bc6h12ooh-d = oh+ch3coch3+c3h6 4.444E+19 -1.88 2.685E+04 rev / 0.000E+00 0.00 0.000E+00 / cc6h12ooh-a = oh+c2h5cho+c3h6 1.014E+20 -1.93 2.880E+04 rev / 0.000E+00 0.00 0.000E+00 / cc6h12ooh-e = oh+ic3h7cho+c2h4 1.522E+18 -1.52 2.756E+04 rev / 0.000E+00 0.00 0.000E+00 / dc6h12ooh-b = oh+ch3cho+ic4h8 2.623E+16 -0.78 2.716E+04 rev / 0.000E+00 0.00 0.000E+00 / ac6h12ooh-ao2 = ac6h12ooh-a+o2 2.635E+20 -1.58 3.564E+04 rev / 4.520E+12 0.00 0.000E+00 / ac6h12ooh-bo2 = ac6h12ooh-b+o2 7.484E+24 -2.47 3.741E+04 rev / 1.410E+13 0.00 0.000E+00 / ac6h12ooh-co2 = ac6h12ooh-c+o2 5.214E+22 -2.23 3.794E+04 rev / 7.540E+12 0.00 0.000E+00 / ac6h12ooh-do2 = ac6h12ooh-d+o2 5.214E+22 -2.23 3.794E+04 rev / 7.540E+12 0.00 0.000E+00 / ac6h12ooh-eo2 = ac6h12ooh-e+o2 1.322E+20 -1.58 3.564E+04 rev / 4.520E+12 0.00 0.000E+00 / bc6h12ooh-ao2 = bc6h12ooh-a+o2 2.951E+20 -1.63 3.570E+04 rev / 4.520E+12 0.00 0.000E+00 / bc6h12ooh-co2 = bc6h12ooh-c+o2 1.122E+23 -2.29 3.794E+04 rev / 7.540E+12 0.00 0.000E+00 / bc6h12ooh-do2 = bc6h12ooh-d+o2 1.122E+23 -2.29 3.794E+04 rev / 7.540E+12 0.00 0.000E+00 / bc6h12ooh-eo2 = bc6h12ooh-e+o2 2.951E+20 -1.63 3.570E+04 rev / 4.520E+12 0.00 0.000E+00 / cc6h12ooh-ao2 = cc6h12ooh-a+o2 6.156E+19 -1.51 3.557E+04 rev / 4.520E+12 0.00 0.000E+00 / cc6h12ooh-do2 = cc6h12ooh-d+o2 4.598E+22 -2.21 3.791E+04 rev / 7.540E+12 0.00 0.000E+00 / cc6h12ooh-eo2 = cc6h12ooh-e+o2 8.160E+19 -1.51 3.557E+04 rev / 4.520E+12 0.00 0.000E+00 / cc6h12ooh-bo2 = cc6h12ooh-b+o2 1.229E+24 -2.42 3.733E+04 rev / 1.410E+13 0.00 0.000E+00 / dc6h12ooh-ao2 = dc6h12ooh-a+o2 6.156E+19 -1.51 3.557E+04 rev / 4.520E+12 0.00 0.000E+00 / dc6h12ooh-co2 = dc6h12ooh-c+o2 4.598E+22 -2.21 3.791E+04 rev / 7.540E+12 0.00 0.000E+00 / dc6h12ooh-eo2 = dc6h12ooh-e+o2 8.160E+19 -1.51 3.557E+04 rev / 4.520E+12 0.00 0.000E+00 / dc6h12ooh-bo2 = dc6h12ooh-b+o2 1.229E+24 -2.42 3.733E+04 rev / 1.410E+13 0.00 0.000E+00 / ec6h12ooh-ao2 = ec6h12ooh-a+o2 9.977E+19 -1.58 3.564E+04 rev / 4.520E+12 0.00 0.000E+00 / ec6h12ooh-co2 = ec6h12ooh-c+o2 1.741E+22 -2.23 3.794E+04 rev / 7.540E+12 0.00 0.000E+00 / ec6h12ooh-do2 = ec6h12ooh-d+o2 1.741E+22 -2.23 3.794E+04 rev / 7.540E+12 0.00 0.000E+00 / ec6h12ooh-bo2 = ec6h12ooh-b+o2 6.261E+23 -2.47 3.741E+04 rev / 1.410E+13 0.00 0.000E+00 / ac6h12ooh-ao2 = ic6ketaa+oh 2.500E+10 0.00 2.140E+04 rev / 5.103E+03 1.26 4.440E+04 / ac6h12ooh-bo2 = ic6ketab+oh 2.000E+11 0.00 2.640E+04 rev / 2.086E+05 1.07 4.869E+04 / ac6h12ooh-co2 = ic6ketac+oh 2.500E+10 0.00 2.140E+04 rev / 1.524E+04 1.20 4.444E+04 / ac6h12ooh-do2 = ic6ketad+oh 3.125E+09 0.00 1.935E+04 rev / 1.904E+03 1.20 4.239E+04 / ac6h12ooh-eo2 = ic6ketae+oh 3.906E+08 0.00 2.255E+04 rev / 1.589E+02 1.26 4.555E+04 / cc6h12ooh-ao2 = ic6ketca+oh 1.250E+10 0.00 1.785E+04 rev / 5.158E+02 1.63 4.385E+04 / cc6h12ooh-bo2 = ic6ketcb+oh 1.000E+11 0.00 2.385E+04 rev / 1.635E+04 1.48 4.916E+04 / cc6h12ooh-do2 = ic6ketcd+oh 1.000E+11 0.00 2.385E+04 rev / 1.227E+04 1.46 4.906E+04 / cc6h12ooh-eo2 = ic6ketce+oh 1.250E+10 0.00 1.785E+04 rev / 5.158E+02 1.63 4.385E+04 / dc6h12ooh-ao2 = ic6ketda+oh 1.563E+09 0.00 1.605E+04 rev / 5.110E+01 1.68 4.207E+04 / dc6h12ooh-bo2 = ic6ketdb+oh 1.250E+10 0.00 1.785E+04 rev / 2.967E+02 1.74 4.388E+04 / dc6h12ooh-co2 = ic6ketdc+oh 1.000E+11 0.00 2.385E+04 rev / 7.983E+03 1.54 4.905E+04 / dc6h12ooh-eo2 = ic6ketde+oh 1.000E+11 0.00 2.385E+04 rev / 1.499E+03 1.67 5.000E+04 / ec6h12ooh-ao2 = ic6ketea+oh 3.906E+08 0.00 2.255E+04 rev / 9.445E+01 1.32 4.584E+04 / ec6h12ooh-bo2 = ic6keteb+oh 3.125E+09 0.00 1.935E+04 rev / 7.783E+02 1.32 4.265E+04 / ec6h12ooh-co2 = ic6ketec+oh 2.500E+10 0.00 2.140E+04 rev / 5.727E+03 1.33 4.469E+04 / ec6h12ooh-do2 = ic6keted+oh 2.000E+11 0.00 2.640E+04 rev / 1.483E+02 0.63 4.846E+04 / ic6ketaa = ch2o+c4h8cho-4+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6ketab = nc3h7coch3+hco+oh 9.500E+15 0.00 4.154E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6ketac = c2h5cho+ch3chcho+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6ketad = ch3cho+ic3h6cho+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6ketae = ch2o+c4h8cho4-2+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6ketca = ch2o+c2h5coc2h4s+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6ketcb = ch3coch3+c2h5co+oh 9.500E+15 0.00 4.154E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6ketcd = ch3cho+ic3h7co+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6ketce = ch2o+ic3h7coch2+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6ketda = ch2o+c3h6coch3-2+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6ketdb = ch3coch3+ch3coch2+oh 9.500E+15 0.00 4.154E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6ketdc = ic3h7cho+ch3co+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6ketde = ch2o+ic4h9co+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6ketea = ch2o+c4h8cho-2+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6keteb = ch3coch3+ch2ch2cho+oh 9.500E+15 0.00 4.154E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6ketec = ic3h7cho+ch2cho+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6keted = ic4h9cho+hco+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / a-ac6h12o+oh = c5h10cho1-2+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / a-bc6h12o+oh = c5h10cho2-2+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / a-cc6h12o+oh = c5h10cho3-2+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / a-dc6h12o+oh = c5h10cho4-2+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / a-ec6h12o+oh = c5h10cho5-2+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / b-cc6h12o+oh = ic3h5cho+c2h5+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / b-dc6h12o+oh = ic4h7+ch3cho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / b-ec6h12o+oh = ic5h9+ch2o+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c-dc6h12o+oh = ic3h7coc2h4s+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c-ec6h12o+oh = cc5h10cho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / d-ec6h12o+oh = dc5h10cho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ! specifying c5h9 a-ac6h12o+oh = c5h91-3+ch2o+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ! specifying c5h9 a-bc6h12o+oh = c5h91-3+ch2o+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / a-cc6h12o+oh = ic3h6coc2h5+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / a-dc6h12o+oh = ic3h6ch2coch3+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / a-ec6h12o+oh = ac5h10cho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / b-cc6h12o+oh = tc3h6coc2h5+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / b-dc6h12o+oh = tc3h6ch2coch3+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / b-ec6h12o+oh = bc5h10cho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c-dc6h12o+oh = ic3h7chcoch3+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / c-ec6h12o+oh = ic3h7coc2h4p+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / d-ec6h12o+oh = ic4h9coch2+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / a-ac6h12o+ho2 = c5h10cho1-2+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / a-bc6h12o+ho2 = c5h10cho2-2+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / a-cc6h12o+ho2 = c5h10cho3-2+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / a-dc6h12o+ho2 = c5h10cho4-2+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / a-ec6h12o+ho2 = c5h10cho5-2+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / b-cc6h12o+ho2 = ic3h5cho+c2h5+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / b-dc6h12o+ho2 = ic4h7+ch3cho+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / b-ec6h12o+ho2 = ic5h9+ch2o+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c-dc6h12o+ho2 = ic3h7coc2h4s+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c-ec6h12o+ho2 = cc5h10cho+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / d-ec6h12o+ho2 = dc5h10cho+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ! specifying c5h9 a-ac6h12o+ho2 = c5h91-3+ch2o+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ! specifying c5h9 a-bc6h12o+ho2 = c5h91-3+ch2o+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / a-cc6h12o+ho2 = ic3h6coc2h5+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / a-dc6h12o+ho2 = ic3h6ch2coch3+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / a-ec6h12o+ho2 = ac5h10cho+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / b-cc6h12o+ho2 = tc3h6coc2h5+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / b-dc6h12o+ho2 = tc3h6ch2coch3+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / b-ec6h12o+ho2 = bc5h10cho+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c-dc6h12o+ho2 = ic3h7chcoch3+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c-ec6h12o+ho2 = ic3h7coc2h4p+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / d-ec6h12o+ho2 = ic4h9coch2+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic6h14+o2cho = ac6h13+ho2cho 1.680E+13 0.00 2.044E+04 rev / 1.138E+03 2.30 3.065E+03 / ic6h14+o2cho = bc6h13+ho2cho 2.800E+12 0.00 1.601E+04 rev / 3.497E+00 2.87 3.145E+03 / ic6h14+o2cho = cc6h13+ho2cho 5.600E+12 0.00 1.769E+04 rev / 2.560E+01 2.64 2.831E+03 / ic6h14+o2cho = dc6h13+ho2cho 5.600E+12 0.00 1.769E+04 rev / 2.560E+01 2.64 2.831E+03 / ic6h14+o2cho = ec6h13+ho2cho 8.400E+12 0.00 2.044E+04 rev / 5.688E+02 2.30 3.065E+03 / nc4h9cho-2+oh = nc4h9co-2+h2o 3.370E+12 0.00 -6.160E+02 rev / 2.193E+12 0.00 3.093E+04 / nc4h9cho-2+oh = c4h8cho1-2+h2o 3.120E+06 2.00 -2.980E+02 rev / 6.470E+05 1.99 1.914E+04 / nc4h9cho-2+oh = c4h8cho2-2+h2o 1.684E+12 0.00 -7.810E+02 rev / 1.214E+13 -0.18 2.993E+04 / nc4h9cho-2+oh = c4h8cho3-2+h2o 2.900E+09 1.00 2.580E+02 rev / 2.871E+07 1.38 2.215E+04 / nc4h9cho-2+oh = c4h8cho4-2+h2o 3.160E+07 1.80 9.340E+02 rev / 6.553E+06 1.79 2.037E+04 / nc4h9cho-2+ho2 = nc4h9co-2+h2o2 1.000E+12 0.00 1.192E+04 rev / 3.863E+12 -0.33 1.200E+04 / nc4h9cho-2+ho2 = c4h8cho1-2+h2o2 2.380E+04 2.55 1.649E+04 rev / 2.930E+04 2.21 4.471E+03 / nc4h9cho-2+ho2 = c4h8cho2-2+h2o2 8.000E+10 0.00 1.192E+04 rev / 3.424E+12 -0.51 1.117E+04 / nc4h9cho-2+ho2 = c4h8cho3-2+h2o2 9.640E+03 2.60 1.391E+04 rev / 5.665E+02 2.65 4.342E+03 / nc4h9cho-2+ho2 = c4h8cho4-2+h2o2 2.380E+04 2.55 1.649E+04 rev / 2.930E+04 2.21 4.471E+03 / nc4h9cho-2+ch3o2 = nc4h9co-2+ch3o2h 1.000E+12 0.00 1.192E+04 rev / 1.588E+13 -0.51 1.128E+04 / nc4h9cho-2+ch3o2 = c4h8cho1-2+ch3o2h 2.380E+04 2.55 1.649E+04 rev / 1.204E+05 2.04 3.751E+03 / nc4h9cho-2+ch3o2 = c4h8cho2-2+ch3o2h 8.000E+10 0.00 1.192E+04 rev / 1.407E+13 -0.69 1.045E+04 / nc4h9cho-2+ch3o2 = c4h8cho3-2+ch3o2h 9.640E+03 2.60 1.391E+04 rev / 2.328E+03 2.47 3.622E+03 / nc4h9cho-2+ch3o2 = c4h8cho4-2+ch3o2h 2.380E+04 2.55 1.649E+04 rev / 1.204E+05 2.04 3.751E+03 / nc4h9co-2 = sc4h9+co 1.527E+13 -0.09 1.065E+04 rev / 1.500E+11 0.00 4.810E+03 / c4h8cho1-2 = c2h3cho+c2h5 8.937E+16 -1.18 2.620E+04 rev / 1.000E+11 0.00 1.060E+04 / c4h8cho1-2 = c4h8-1+hco 4.045E+16 -1.20 2.667E+04 rev / 1.000E+11 0.00 1.060E+04 / c4h8cho2-2 = ic3h5cho+ch3 2.027E+14 -0.45 3.455E+04 rev / 1.230E+11 0.00 1.060E+04 / c4h8cho3-2 = c4h8-2+hco 2.801E+15 -1.06 2.157E+04 rev / 1.000E+11 0.00 6.000E+03 / c4h8cho4-2 = ch3chcho+c2h4 4.387E+16 -1.47 2.649E+04 rev / 8.000E+10 0.00 1.130E+04 / ic4h9cho+oh = ic4h9co+h2o 2.690E+10 0.76 -3.400E+02 rev / 1.623E+10 0.76 3.119E+04 / ic4h9cho+oh = tc3h6ch2cho+h2o 2.700E+09 1.00 -1.490E+02 rev / 1.043E+07 1.56 2.379E+04 / ic4h9cho+oh = ic3h6ch2cho+h2o 3.160E+07 1.80 9.340E+02 rev / 5.174E+06 1.82 2.033E+04 / ic4h9cho+oh = ic3h7chcho+h2o 2.900E+09 1.00 2.580E+02 rev / 7.228E+10 0.74 2.915E+04 / ic4h9cho+ho2 = ic4h9co+h2o2 3.000E+12 0.00 1.192E+04 rev / 1.075E+13 -0.32 1.199E+04 / ic4h9cho+ho2 = tc3h6ch2cho+h2o2 3.610E+03 2.55 1.053E+04 rev / 8.276E+01 2.78 3.004E+03 / ic4h9cho+ho2 = ic3h6ch2cho+h2o2 4.760E+04 2.55 1.649E+04 rev / 4.627E+04 2.24 4.430E+03 / ic4h9cho+ho2 = ic3h7chcho+h2o2 9.640E+03 2.60 1.151E+04 rev / 1.426E+06 2.01 8.942E+03 / ic4h9cho+ch3o2 = ic4h9co+ch3o2h 2.800E+12 0.00 1.360E+04 rev / 4.121E+13 -0.50 1.294E+04 / ic4h9cho+ch3o2 = tc3h6ch2cho+ch3o2h 3.610E+03 2.55 1.053E+04 rev / 3.401E+02 2.60 2.284E+03 / ic4h9cho+ch3o2 = ic3h6ch2cho+ch3o2h 4.760E+04 2.55 1.649E+04 rev / 1.901E+05 2.07 3.710E+03 / ic4h9cho+ch3o2 = ic3h7chcho+ch3o2h 9.640E+03 2.60 1.151E+04 rev / 5.861E+06 1.83 8.222E+03 / ic4h9co = ic4h9+co 4.416E+16 -1.00 1.335E+04 rev / 1.500E+11 0.00 4.810E+03 / ic4h9co = ic3h7+ch2co 6.784E+12 0.17 3.634E+04 rev / 1.000E+11 0.00 9.200E+03 / tc3h6ch2cho = ic4h8+hco 1.393E+14 -0.55 2.324E+04 rev / 1.000E+11 0.00 6.000E+03 / ic3h6ch2cho = c3h6+ch2cho 1.569E+16 -1.12 2.587E+04 rev / 8.000E+10 0.00 1.060E+04 / ic3h6ch2cho = ac3h5cho+ch3 1.915E+15 -0.72 3.287E+04 rev / 8.000E+10 0.00 1.060E+04 / ic3h7chcho = sc3h5cho+ch3 4.405E+15 -0.64 3.215E+04 rev / 1.230E+11 0.00 1.060E+04 / ic5h11cho+oh = ic5h11co+h2o 3.370E+12 0.00 -6.160E+02 rev / 2.167E+12 0.00 3.092E+04 / ic5h11cho+oh = ac5h10cho+h2o 1.530E+08 1.53 8.775E+03 rev / 3.031E+07 1.53 2.820E+04 / ic5h11cho+oh = bc5h10cho+h2o 1.684E+12 0.00 -7.810E+02 rev / 5.634E+09 0.58 2.313E+04 / ic5h11cho+oh = cc5h10cho+h2o 3.615E+07 1.64 -2.470E+02 rev / 4.277E+05 1.99 2.167E+04 / ic5h11cho+oh = dc5h10cho+h2o 2.900E+09 1.00 2.580E+02 rev / 7.660E+10 0.73 2.916E+04 / ic5h11cho+ho2 = ic5h11co+h2o2 3.000E+12 0.00 1.192E+04 rev / 1.145E+13 -0.33 1.200E+04 / ic5h11cho+ho2 = ac5h10cho+h2o2 4.760E+04 2.55 1.649E+04 rev / 5.598E+04 2.22 4.456E+03 / ic5h11cho+ho2 = bc5h10cho+h2o2 8.000E+10 0.00 1.192E+04 rev / 1.589E+09 0.25 4.372E+03 / ic5h11cho+ho2 = cc5h10cho+h2o2 5.600E+12 0.00 1.770E+04 rev / 3.933E+11 0.02 8.152E+03 / ic5h11cho+ho2 = dc5h10cho+h2o2 9.640E+03 2.60 1.151E+04 rev / 1.511E+06 2.00 8.952E+03 / ic5h11cho+ch3o2 = ic5h11co+ch3o2h 2.800E+12 0.00 1.360E+04 rev / 4.392E+13 -0.51 1.295E+04 / ic5h11cho+ch3o2 = ac5h10cho+ch3o2h 4.760E+04 2.55 1.649E+04 rev / 2.301E+05 2.04 3.736E+03 / ic5h11cho+ch3o2 = bc5h10cho+ch3o2h 3.610E+03 2.55 1.053E+04 rev / 2.946E+02 2.62 2.264E+03 / ic5h11cho+ch3o2 = cc5h10cho+ch3o2h 9.640E+03 2.60 1.391E+04 rev / 2.782E+03 2.45 3.642E+03 / ic5h11cho+ch3o2 = dc5h10cho+ch3o2h 9.640E+03 2.60 1.151E+04 rev / 6.211E+06 1.82 8.232E+03 / ic5h11co = dc5h11+co 3.415E+16 -1.03 1.353E+04 rev / 1.500E+11 0.00 4.810E+03 / ic5h11co = ic4h9+ch2co 3.027E+16 -0.88 3.849E+04 rev / 1.000E+11 0.00 9.200E+03 / ac5h10cho = c3h6+ch2ch2cho 2.046E+19 -1.59 3.156E+04 rev / 8.000E+10 0.00 9.600E+03 / bc5h10cho = ic4h8+ch2cho 5.410E+15 -1.13 2.748E+04 rev / 1.000E+11 0.00 1.060E+04 / cc5h10cho = cc5h10+hco 3.081E+14 -0.66 2.633E+04 rev / 1.000E+11 0.00 9.600E+03 / cc5h10cho = c4h7cho2-1+ch3 3.343E+14 -0.56 3.252E+04 rev / 1.000E+11 0.00 1.060E+04 / dc5h10cho = ic3h7+c2h3cho 1.215E+16 -0.54 3.326E+04 rev / 1.000E+11 0.00 1.190E+04 / c4h7cho1-4+oh = c4h7co1-4+h2o 3.370E+12 0.00 -6.160E+02 rev / 2.398E+12 -0.02 3.094E+04 / c4h7cho1-4+oh = c4h6cho1-43+h2o 2.080E+06 2.00 -2.980E+02 rev / 1.187E+08 1.74 3.498E+04 / c4h7cho1-4+oh = c4h6cho1-44+h2o 4.670E+07 1.61 -3.500E+01 rev / 1.502E+09 1.31 2.890E+04 / c4h7cho1-4+oh = ch3cho+ch2ch2cho 1.000E+11 0.00 0.000E+00 rev / 5.344E+06 0.97 1.926E+04 / c4h7cho1-4+ho2 = c4h7co1-4+h2o2 1.000E+12 0.00 1.192E+04 rev / 4.225E+12 -0.35 1.201E+04 / c4h7cho1-4+ho2 = c4h6cho1-43+h2o2 9.640E+03 2.60 1.391E+04 rev / 3.265E+06 2.01 1.773E+04 / c4h7cho1-4+ho2 = c4h6cho1-44+h2o2 1.475E+04 2.60 1.391E+04 rev / 2.815E+06 1.97 1.138E+04 / c4h7cho1-4+ch3o2 = c4h7co1-4+ch3o2h 2.800E+12 0.00 1.360E+04 rev / 4.861E+13 -0.52 1.297E+04 / c4h7cho1-4+ch3o2 = c4h6cho1-43+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 2.770E+15 -0.77 2.015E+04 / c4h7cho1-4+ch3o2 = c4h6cho1-44+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 1.561E+15 -0.80 1.380E+04 / ! specifying c4h7 c4h7co1-4 = c4h71-4+co 2.787E+09 0.46 -1.600E+02 rev / 1.500E+11 0.00 4.810E+03 / c4h6cho1-43 = c4h6+hco 4.834E+15 -0.79 3.354E+04 rev / 1.000E+11 0.00 7.800E+03 / c4h6cho1-44 = c2h3cho+c2h3 2.118E+14 -0.39 3.716E+04 rev / 1.000E+11 0.00 7.800E+03 / c4h7cho2-1+oh = c4h7co2-1+h2o 3.370E+12 0.00 -6.160E+02 rev / 2.191E+12 -0.01 3.093E+04 / c4h7cho2-1+oh = c4h6cho2-11+h2o 2.080E+06 2.00 -2.980E+02 rev / 7.592E+07 1.80 3.491E+04 / c4h7cho2-1+oh = c4h6cho1-43+h2o 3.120E+06 2.00 -2.980E+02 rev / 1.540E+08 1.67 3.310E+04 / c4h7cho2-1+oh = c2h5cho+ch2cho 1.000E+11 0.00 0.000E+00 rev / 3.065E+09 0.49 2.428E+04 / c4h7cho2-1+ho2 = c4h7co2-1+h2o2 1.000E+12 0.00 1.192E+04 rev / 3.859E+12 -0.33 1.200E+04 / c4h7cho2-1+ho2 = c4h6cho1-43+h2o2 9.640E+03 2.60 1.391E+04 rev / 2.824E+06 1.94 1.585E+04 / c4h7cho2-1+ho2 = c4h6cho2-11+h2o2 1.475E+04 2.60 1.391E+04 rev / 3.196E+06 2.07 1.766E+04 / c4h7cho2-1+ch3o2 = c4h7co2-1+ch3o2h 2.800E+12 0.00 1.360E+04 rev / 4.440E+13 -0.51 1.296E+04 / c4h7cho2-1+ch3o2 = c4h6cho1-43+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 2.396E+15 -0.84 1.827E+04 / c4h7cho2-1+ch3o2 = c4h6cho2-11+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 1.772E+15 -0.71 2.008E+04 / ! specifying c4h7 c4h7co2-1 = c4h71-1+co 2.943E+09 0.54 1.710E+03 rev / 1.500E+11 0.00 4.810E+03 / c4h6cho2-11+ho2 = sc3h5cho+hco+oh 8.910E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / nc5h11cho-2+oh = nc5h11co-2+h2o 3.370E+12 0.00 -6.160E+02 rev / 2.192E+12 -0.01 3.093E+04 / nc5h11cho-2+oh = c5h10cho1-2+h2o 6.240E+06 2.00 -2.980E+02 rev / 1.363E+06 1.98 1.915E+04 / nc5h11cho-2+oh = c5h10cho2-2+h2o 1.684E+12 0.00 -7.810E+02 rev / 1.205E+13 -0.18 2.992E+04 / nc5h11cho-2+oh = c5h10cho3-2+h2o 9.340E+07 1.61 -3.500E+01 rev / 9.440E+05 1.98 2.186E+04 / nc5h11cho-2+oh = c5h10cho4-2+h2o 9.340E+07 1.61 -3.500E+01 rev / 9.440E+05 1.98 2.186E+04 / nc5h11cho-2+oh = c5h10cho5-2+h2o 6.240E+06 2.00 -2.980E+02 rev / 1.363E+06 1.98 1.915E+04 / nc5h11cho-2+ho2 = nc5h11co-2+h2o2 1.000E+12 0.00 1.192E+04 rev / 3.861E+12 -0.33 1.200E+04 / nc5h11cho-2+ho2 = c5h10cho1-2+h2o2 5.520E+04 2.55 1.648E+04 rev / 7.159E+04 2.21 4.462E+03 / nc5h11cho-2+ho2 = c5h10cho2-2+h2o2 1.000E+10 0.00 1.192E+04 rev / 4.248E+11 -0.51 1.116E+04 / nc5h11cho-2+ho2 = c5h10cho3-2+h2o2 2.950E+04 2.60 1.391E+04 rev / 1.770E+03 2.65 4.342E+03 / nc5h11cho-2+ho2 = c5h10cho4-2+h2o2 2.950E+04 2.60 1.391E+04 rev / 1.770E+03 2.65 4.342E+03 / nc5h11cho-2+ho2 = c5h10cho5-2+h2o2 5.520E+04 2.55 1.648E+04 rev / 7.159E+04 2.21 4.462E+03 / nc5h11cho-2+ch3o2 = nc5h11co-2+ch3o2h 1.000E+12 0.00 1.192E+04 rev / 1.587E+13 -0.51 1.128E+04 / nc5h11cho-2+ch3o2 = c5h10cho1-2+ch3o2h 6.030E+12 0.00 1.938E+04 rev / 3.214E+13 -0.52 6.637E+03 / nc5h11cho-2+ch3o2 = c5h10cho2-2+ch3o2h 1.000E+10 0.00 1.191E+04 rev / 1.746E+12 -0.68 1.043E+04 / nc5h11cho-2+ch3o2 = c5h10cho3-2+ch3o2h 3.980E+12 0.00 1.705E+04 rev / 9.812E+11 -0.13 6.764E+03 / nc5h11cho-2+ch3o2 = c5h10cho4-2+ch3o2h 3.980E+12 0.00 1.705E+04 rev / 9.812E+11 -0.13 6.764E+03 / nc5h11cho-2+ch3o2 = c5h10cho5-2+ch3o2h 6.030E+12 0.00 1.938E+04 rev / 3.214E+13 -0.52 6.637E+03 / nc5h11co-2 = nc3h7+ch3chco 3.372E+18 -1.46 3.975E+04 rev / 1.000E+11 0.00 1.060E+04 / c5h10cho1-2 = c5h10-1+hco 3.451E+15 -0.80 2.668E+04 rev / 1.000E+11 0.00 1.060E+04 / c5h10cho2-2 = ic3h5cho+c2h5 1.186E+18 -1.36 3.317E+04 rev / 1.000E+11 0.00 8.300E+03 / c5h10cho3-2 = c5h10-2+hco 4.590E+15 -1.01 2.627E+04 rev / 1.000E+11 0.00 1.060E+04 / c5h10cho4-2 = c3h6+ch3chcho 6.154E+15 -1.06 2.301E+04 rev / 1.000E+11 0.00 8.300E+03 / c5h10cho5-2 = c2h4+ic3h6cho 1.549E+18 -1.60 3.043E+04 rev / 2.500E+11 0.00 7.800E+03 / ic4h9coch3+oh = ic4h9coch2+h2o 5.100E+11 0.00 1.192E+03 rev / 6.765E+13 -0.70 2.767E+04 / ic4h9coch3+oh = ic3h6ch2coch3+h2o 1.510E+10 0.97 1.586E+03 rev / 2.780E+09 0.98 2.100E+04 / ic4h9coch3+oh = ic3h7chcoch3+h2o 8.450E+11 0.00 -2.280E+02 rev / 1.703E+13 -0.24 2.864E+04 / ic4h9coch3+oh = tc3h6ch2coch3+h2o 5.730E+10 0.51 6.300E+01 rev / 1.778E+08 1.10 2.397E+04 / ic4h9coch3+ho2 = ic4h9coch2+h2o2 2.380E+04 2.55 1.469E+04 rev / 1.874E+07 1.52 9.702E+03 / ic4h9coch3+ho2 = ic3h6ch2coch3+h2o2 4.760E+04 2.55 1.649E+04 rev / 5.202E+04 2.23 4.442E+03 / ic4h9coch3+ho2 = ic3h7chcoch3+h2o2 2.000E+11 0.00 8.698E+03 rev / 2.393E+13 -0.56 6.100E+03 / ic4h9coch3+ho2 = tc3h6ch2coch3+h2o2 2.800E+12 0.00 1.600E+04 rev / 5.157E+10 0.26 8.442E+03 / ic4h9coch3+ch3o2 = ic4h9coch2+ch3o2h 3.010E+12 0.00 1.758E+04 rev / 9.740E+15 -1.21 1.187E+04 / ic4h9coch3+ch3o2 = ic3h6ch2coch3+ch3o2h 6.020E+12 0.00 1.938E+04 rev / 2.703E+13 -0.50 6.612E+03 / ic4h9coch3+ch3o2 = ic3h7chcoch3+ch3o2h 2.000E+12 0.00 1.525E+04 rev / 9.832E+14 -0.74 1.193E+04 / ic4h9coch3+ch3o2 = tc3h6ch2coch3+ch3o2h 3.610E+03 2.55 1.053E+04 rev / 2.732E+02 2.63 2.254E+03 / ic4h9coch2 = ic4h9+ch2co 8.291E+18 -1.52 4.436E+04 rev / 1.000E+11 0.00 1.260E+04 / ic3h6ch2coch3 = c3h6+ch3coch2 3.606E+17 -1.22 3.035E+04 rev / 1.000E+11 0.00 1.260E+04 / ic3h7chcoch3 = ic3h5coch3+ch3 2.901E+16 -0.89 3.451E+04 rev / 1.000E+11 0.00 1.060E+04 / tc3h6ch2coch3 = ic4h8+ch3co 6.148E+17 -1.45 3.178E+04 rev / 1.000E+11 0.00 1.260E+04 / ac6h13+ho2 = ac6h13o+oh 7.000E+12 0.00 -1.000E+03 rev / 7.268E+15 -0.74 2.691E+04 / bc6h13+ho2 = bc6h13o+oh 7.000E+12 0.00 -1.000E+03 rev / 2.886E+19 -1.64 2.930E+04 / cc6h13+ho2 = cc6h13o+oh 7.000E+12 0.00 -1.000E+03 rev / 1.887E+18 -1.37 2.889E+04 / dc6h13+ho2 = dc6h13o+oh 7.000E+12 0.00 -1.000E+03 rev / 1.887E+18 -1.37 2.889E+04 / ec6h13+ho2 = ec6h13o+oh 7.000E+12 0.00 -1.000E+03 rev / 1.448E+16 -0.74 2.691E+04 / ac6h13+ch3o2 = ac6h13o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 7.098E+17 -1.32 3.167E+04 / bc6h13+ch3o2 = bc6h13o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 2.818E+21 -2.22 3.406E+04 / cc6h13+ch3o2 = cc6h13o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.843E+20 -1.94 3.366E+04 / dc6h13+ch3o2 = dc6h13o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.843E+20 -1.94 3.366E+04 / ec6h13+ch3o2 = ec6h13o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.414E+18 -1.32 3.167E+04 / neoc6h14 = bc5h11+ch3 1.551E+23 -1.86 8.597E+04 rev / 4.000E+12 0.00 -5.960E+02 / neoc6h14 = tc4h9+c2h5 9.277E+26 -2.81 8.619E+04 rev / 4.000E+12 0.00 -5.960E+02 / neoc6h14 = neoc5h11+ch3 2.145E+19 -0.99 8.662E+04 rev / 4.000E+12 0.00 -5.960E+02 / neoc6h14 = fc6h13+h 4.449E+19 -1.00 1.032E+05 rev / 3.610E+13 0.00 0.000E+00 / neoc6h14 = gc6h13+h 2.452E+20 -1.35 1.007E+05 rev / 3.610E+13 0.00 0.000E+00 / neoc6h14 = hc6h13+h 1.485E+19 -1.00 1.032E+05 rev / 3.610E+13 0.00 0.000E+00 / neoc6h14+h = fc6h13+h2 9.788E+05 2.77 8.147E+03 rev / 1.498E+04 2.77 1.242E+04 / neoc6h14+h = gc6h13+h2 1.300E+06 2.40 4.471E+03 rev / 3.609E+03 2.75 1.124E+04 / neoc6h14+h = hc6h13+h2 9.400E+04 2.75 6.280E+03 rev / 4.308E+03 2.75 1.055E+04 / neoc6h14+o = fc6h13+oh 4.046E+07 2.03 5.136E+03 rev / 2.719E+05 2.03 7.313E+03 / neoc6h14+o = gc6h13+oh 5.946E+05 2.44 2.846E+03 rev / 7.250E+02 2.79 7.524E+03 / neoc6h14+o = hc6h13+oh 1.046E+06 2.42 4.766E+03 rev / 2.106E+04 2.42 6.943E+03 / neoc6h14+oh = fc6h13+h2o 2.372E+07 1.80 2.981E+02 rev / 1.572E+06 1.80 1.973E+04 / neoc6h14+oh = gc6h13+h2o 4.700E+07 1.61 -3.500E+01 rev / 5.649E+05 1.96 2.189E+04 / neoc6h14+oh = hc6h13+h2o 5.270E+09 0.97 1.586E+03 rev / 1.046E+09 0.97 2.101E+04 / neoc6h14+ch3 = fc6h13+ch4 1.356E+00 3.65 7.154E+03 rev / 5.421E-01 3.65 1.191E+04 / neoc6h14+ch3 = gc6h13+ch4 8.400E+04 2.13 7.574E+03 rev / 6.092E+03 2.48 1.483E+04 / neoc6h14+ch3 = hc6h13+ch4 4.520E-01 3.65 7.154E+03 rev / 5.412E-01 3.65 1.191E+04 / neoc6h14+ho2 = fc6h13+h2o2 2.520E+13 0.00 2.044E+04 rev / 9.912E+12 -0.33 8.407E+03 / neoc6h14+ho2 = gc6h13+h2o2 5.600E+12 0.00 1.769E+04 rev / 3.996E+11 0.02 8.155E+03 / neoc6h14+ho2 = hc6h13+h2o2 8.400E+12 0.00 2.044E+04 rev / 9.895E+12 -0.33 8.407E+03 / neoc6h14+ch3o = fc6h13+ch3oh 4.800E+11 0.00 7.000E+03 rev / 1.200E+10 0.00 9.200E+03 / neoc6h14+ch3o = gc6h13+ch3oh 1.090E+11 0.00 5.000E+03 rev / 8.900E+09 0.00 7.200E+03 / neoc6h14+ch3o = hc6h13+ch3oh 1.600E+11 0.00 7.000E+03 rev / 1.200E+10 0.00 9.200E+03 / neoc6h14+o2 = fc6h13+ho2 6.300E+13 0.00 5.281E+04 rev / 1.751E+10 0.33 -4.050E+02 / neoc6h14+o2 = gc6h13+ho2 1.400E+13 0.00 5.016E+04 rev / 7.061E+08 0.68 -5.540E+02 / neoc6h14+o2 = hc6h13+ho2 2.100E+13 0.00 5.281E+04 rev / 1.748E+10 0.33 -4.050E+02 / neoc6h14+c2h5 = fc6h13+c2h6 1.500E+11 0.00 1.340E+04 rev / 3.200E+11 0.00 1.230E+04 / neoc6h14+c2h5 = gc6h13+c2h6 5.000E+10 0.00 1.040E+04 rev / 1.000E+11 0.00 1.290E+04 / neoc6h14+c2h5 = hc6h13+c2h6 5.000E+10 0.00 1.340E+04 rev / 3.200E+11 0.00 1.230E+04 / neoc6h14+c2h3 = fc6h13+c2h4 1.500E+12 0.00 1.800E+04 rev / 2.600E+12 0.00 2.540E+04 / neoc6h14+c2h3 = gc6h13+c2h4 4.000E+11 0.00 1.680E+04 rev / 2.000E+12 0.00 2.420E+04 / neoc6h14+c2h3 = hc6h13+c2h4 5.000E+11 0.00 1.800E+04 rev / 2.600E+12 0.00 2.540E+04 / neoc6h14+ch3o2 = fc6h13+ch3o2h 2.520E+13 0.00 2.044E+04 rev / 2.064E+13 -0.51 5.387E+03 / neoc6h14+ch3o2 = gc6h13+ch3o2h 5.600E+12 0.00 1.769E+04 rev / 8.320E+11 -0.15 5.135E+03 / neoc6h14+ch3o2 = hc6h13+ch3o2h 8.400E+12 0.00 2.044E+04 rev / 2.060E+13 -0.51 5.387E+03 / neoc6h14+fc6h13 = gc6h13+neoc6h14 5.000E+10 0.00 1.040E+04 rev / 2.250E+11 0.00 1.230E+04 / neoc6h14+fc6h13 = hc6h13+neoc6h14 7.500E+10 0.00 1.230E+04 rev / 2.250E+11 0.00 1.230E+04 / neoc6h14+gc6h13 = hc6h13+neoc6h14 7.500E+10 0.00 1.230E+04 rev / 5.000E+10 0.00 1.040E+04 / fc6h13o2+neoc6h14 = fc6h13o2h+fc6h13 1.814E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / gc6h13o2+neoc6h14 = gc6h13o2h+fc6h13 1.814E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / hc6h13o2+neoc6h14 = hc6h13o2h+fc6h13 1.814E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / fc6h13o2+neoc6h14 = fc6h13o2h+gc6h13 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / gc6h13o2+neoc6h14 = gc6h13o2h+gc6h13 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / hc6h13o2+neoc6h14 = hc6h13o2h+gc6h13 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / fc6h13o2+neoc6h14 = fc6h13o2h+hc6h13 6.048E+12 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / gc6h13o2+neoc6h14 = gc6h13o2h+hc6h13 6.048E+12 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / hc6h13o2+neoc6h14 = hc6h13o2h+hc6h13 6.048E+12 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / fc6h13 = ic4h8+c2h5 1.486E+21 -2.22 3.231E+04 rev / 1.000E+11 0.00 1.060E+04 / gc6h13 = bc5h10+ch3 1.699E+17 -1.14 3.103E+04 rev / 1.000E+11 0.00 1.060E+04 / gc6h13 = neoc6h12+h 1.374E+15 -0.55 3.977E+04 rev / 1.000E+13 0.00 1.200E+03 / hc6h13 = c2h4+tc4h9 3.180E+22 -2.61 2.967E+04 rev / 1.700E+11 0.00 8.300E+03 / hc6h13 = neoc6h12+h 2.268E+16 -0.90 3.897E+04 rev / 1.000E+13 0.00 2.900E+03 / gc6h13+o2 = neoc6h12+ho2 4.500E-29 0.00 5.020E+03 rev / 2.000E-29 0.00 1.750E+04 / hc6h13+o2 = neoc6h12+ho2 3.000E-29 0.00 3.000E+03 rev / 2.000E-29 0.00 1.750E+04 / fc6h13 = hc6h13 3.000E+11 0.00 2.110E+04 rev / 9.000E+11 0.00 2.110E+04 / neoc6h12+oh = neoc6h11+h2o 3.000E+13 0.00 1.230E+03 rev / 8.663E+12 0.05 1.269E+04 / neoc6h12+h = neoc6h11+h2 3.700E+13 0.00 3.900E+03 rev / 2.468E+12 0.05 2.000E+02 / neoc6h12+ch3 = neoc6h11+ch4 1.000E+12 0.00 7.300E+03 rev / 1.742E+12 0.05 4.080E+03 / neoc6h12+o = neoc6h11+oh 2.390E+13 -0.05 3.570E+04 rev / 7.000E+11 0.00 2.990E+04 / neoc6h12+oh = neoc5h11+ch2o 1.000E+11 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / neoc6h12+o = neoc5h11+hco 1.000E+11 0.00 -1.050E+03 rev / 0.000E+00 0.00 0.000E+00 / neoc6h11 = ic4h8+c2h3 4.792E+17 -1.23 2.964E+04 rev / 7.500E+10 0.00 1.060E+04 / neoc6h12 = ch3+ic5h9 1.000E+16 0.00 7.100E+04 rev / 1.000E+13 0.00 0.000E+00 / fc6h13o2 = fc6h13+o2 1.232E+20 -1.69 3.576E+04 rev / 1.240E+12 0.00 0.000E+00 / gc6h13o2 = gc6h13+o2 1.850E+23 -2.36 3.808E+04 rev / 5.240E+12 0.00 0.000E+00 / hc6h13o2 = hc6h13+o2 4.491E+20 -1.69 3.576E+04 rev / 4.520E+12 0.00 0.000E+00 / fc6h13+fc6h13o2 = fc6h13o+fc6h13o 7.000E+12 0.00 -1.000E+03 rev / 8.494E+13 -0.19 2.982E+04 / fc6h13+gc6h13o2 = fc6h13o+gc6h13o 7.000E+12 0.00 -1.000E+03 rev / 2.588E+13 -0.13 2.945E+04 / fc6h13+hc6h13o2 = fc6h13o+hc6h13o 7.000E+12 0.00 -1.000E+03 rev / 2.836E+13 -0.19 2.982E+04 / gc6h13+fc6h13o2 = gc6h13o+fc6h13o 7.000E+12 0.00 -1.000E+03 rev / 9.193E+15 -0.80 3.177E+04 / gc6h13+gc6h13o2 = gc6h13o+gc6h13o 7.000E+12 0.00 -1.000E+03 rev / 2.801E+15 -0.73 3.140E+04 / gc6h13+hc6h13o2 = gc6h13o+hc6h13o 7.000E+12 0.00 -1.000E+03 rev / 3.070E+15 -0.80 3.177E+04 / hc6h13+fc6h13o2 = hc6h13o+fc6h13o 7.000E+12 0.00 -1.000E+03 rev / 2.836E+13 -0.19 2.982E+04 / hc6h13+gc6h13o2 = hc6h13o+gc6h13o 7.000E+12 0.00 -1.000E+03 rev / 8.642E+12 -0.13 2.945E+04 / hc6h13+hc6h13o2 = hc6h13o+hc6h13o 7.000E+12 0.00 -1.000E+03 rev / 9.470E+12 -0.19 2.982E+04 / fc6h13o2 = fc6h12ooh-f 7.500E+10 0.00 2.440E+04 rev / 2.771E+11 -0.56 9.010E+03 / fc6h13o2 = fc6h12ooh-g 2.500E+10 0.00 2.085E+04 rev / 2.940E+09 -0.12 7.870E+03 / fc6h13o2 = fc6h12ooh-h 4.688E+09 0.00 2.235E+04 rev / 1.732E+10 -0.56 6.960E+03 / gc6h13o2 = gc6h12ooh-f 1.125E+11 0.00 2.440E+04 rev / 1.824E+11 -0.60 9.040E+03 / gc6h13o2 = gc6h12ooh-h 3.000E+11 0.00 2.940E+04 rev / 1.457E+12 -0.60 1.404E+04 / hc6h13o2 = hc6h12ooh-f 1.406E+10 0.00 2.235E+04 rev / 1.143E+10 -0.51 6.900E+03 / hc6h13o2 = hc6h12ooh-g 2.000E+11 0.00 2.685E+04 rev / 1.938E+10 -0.10 1.383E+04 / fc6h13o2+ho2 = fc6h13o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 5.039E+13 -0.83 3.448E+04 / gc6h13o2+ho2 = gc6h13o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 5.980E+13 -0.85 3.450E+04 / hc6h13o2+ho2 = hc6h13o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 5.039E+13 -0.83 3.448E+04 / fc6h13o2+h2o2 = fc6h13o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / gc6h13o2+h2o2 = gc6h13o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / hc6h13o2+h2o2 = hc6h13o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / fc6h13o2+ch3o2 = fc6h13o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / gc6h13o2+ch3o2 = gc6h13o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / hc6h13o2+ch3o2 = hc6h13o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / fc6h13o2+fc6h13o2 = o2+fc6h13o+fc6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / fc6h13o2+gc6h13o2 = o2+fc6h13o+gc6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / fc6h13o2+hc6h13o2 = o2+fc6h13o+hc6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / gc6h13o2+gc6h13o2 = o2+gc6h13o+gc6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / gc6h13o2+hc6h13o2 = o2+gc6h13o+hc6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / hc6h13o2+hc6h13o2 = o2+hc6h13o+hc6h13o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / fc6h13o2h = fc6h13o+oh 1.260E+16 0.00 4.250E+04 rev / 1.141E+08 1.75 -3.065E+03 / gc6h13o2h = gc6h13o+oh 9.450E+15 0.00 4.160E+04 rev / 2.198E+07 1.84 -4.355E+03 / hc6h13o2h = hc6h13o+oh 1.260E+16 0.00 4.250E+04 rev / 3.811E+07 1.75 -3.065E+03 / fc6h13o = ch2o+bc5h11 2.683E+21 -2.31 1.969E+04 rev / 1.000E+11 0.00 1.190E+04 / gc6h13o = ch3cho+tc4h9 3.775E+26 -3.61 1.960E+04 rev / 1.000E+11 0.00 1.190E+04 / hc6h13o = ch2o+neoc5h11 3.711E+17 -1.43 2.033E+04 rev / 1.000E+11 0.00 1.190E+04 / gc6h12ooh-h = neoc6h12+ho2 3.136E+22 -2.83 2.479E+04 rev / 4.560E+11 0.00 1.346E+04 / hc6h12ooh-g = neoc6h12+ho2 2.907E+19 -2.02 2.231E+04 rev / 4.560E+11 0.00 1.346E+04 / fc6h12ooh-f = f-fc6h12o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / fc6h12ooh-g = f-gc6h12o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / fc6h12ooh-h = f-hc6h12o+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / gc6h12ooh-h = g-hc6h12o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / gc6h12ooh-f = f-gc6h12o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / hc6h12ooh-g = g-hc6h12o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / hc6h12ooh-f = f-hc6h12o+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / fc6h12ooh-f = oh+ch2o+ac5h10 4.948E+17 -1.15 2.843E+04 rev / 0.000E+00 0.00 0.000E+00 / fc6h12ooh-g = oh+ch2o+bc5h10 6.788E+16 -0.99 2.807E+04 rev / 0.000E+00 0.00 0.000E+00 / gc6h12ooh-f = oh+ch3cho+ic4h8 4.754E+21 -2.37 2.781E+04 rev / 0.000E+00 0.00 0.000E+00 / fc6h12ooh-h = ic4h8+c2h4+ho2 1.405E+22 -3.12 2.585E+04 rev / 0.000E+00 0.00 0.000E+00 / fc6h12ooh-fo2 = fc6h12ooh-f+o2 5.741E+19 -1.58 3.565E+04 rev / 1.240E+12 0.00 0.000E+00 / fc6h12ooh-go2 = fc6h12ooh-g+o2 5.752E+22 -2.29 3.801E+04 rev / 5.240E+12 0.00 0.000E+00 / fc6h12ooh-ho2 = fc6h12ooh-h+o2 2.093E+20 -1.58 3.565E+04 rev / 4.520E+12 0.00 0.000E+00 / gc6h12ooh-fo2 = gc6h12ooh-f+o2 1.533E+19 -1.50 3.557E+04 rev / 1.240E+12 0.00 0.000E+00 / gc6h12ooh-ho2 = gc6h12ooh-h+o2 5.584E+19 -1.50 3.557E+04 rev / 4.520E+12 0.00 0.000E+00 / hc6h12ooh-fo2 = hc6h12ooh-f+o2 8.708E+19 -1.64 3.571E+04 rev / 1.240E+12 0.00 0.000E+00 / hc6h12ooh-go2 = hc6h12ooh-g+o2 6.982E+22 -2.31 3.805E+04 rev / 5.240E+12 0.00 0.000E+00 / fc6h12ooh-fo2 = neoc6ketff+oh 2.500E+10 0.00 2.140E+04 rev / 5.004E+03 1.26 4.370E+04 / fc6h12ooh-go2 = neoc6ketfg+oh 2.500E+10 0.00 2.140E+04 rev / 1.571E+04 1.20 4.376E+04 / fc6h12ooh-ho2 = neoc6ketfh+oh 3.125E+09 0.00 1.935E+04 rev / 1.247E+03 1.26 4.165E+04 / gc6h12ooh-fo2 = neoc6ketgf+oh 1.250E+10 0.00 1.785E+04 rev / 6.462E+02 1.63 4.287E+04 / gc6h12ooh-ho2 = neoc6ketgh+oh 1.000E+11 0.00 2.385E+04 rev / 2.255E+03 1.63 4.898E+04 / hc6h12ooh-fo2 = neoc6kethf+oh 3.125E+09 0.00 1.935E+04 rev / 7.799E+02 1.32 4.264E+04 / hc6h12ooh-go2 = neoc6kethg+oh 2.000E+11 0.00 2.640E+04 rev / 1.325E+05 1.16 4.887E+04 / f-fc6h12o+oh = ic5h10cho-ba+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / f-gc6h12o+oh = ic5h10cho-bc+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / f-hc6h12o+oh = tc4h8ch2cho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / g-hc6h12o+oh = tc4h9chcho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / f-fc6h12o+oh = ic5h9+ch2o+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / f-gc6h12o+oh = tc4h8coch3+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / f-hc6h12o+oh = ic5h10cho-bd+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / g-hc6h12o+oh = tc4h9coch2+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / f-fc6h12o+ho2 = ic5h10cho-ba+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / f-gc6h12o+ho2 = ic5h10cho-bc+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / f-hc6h12o+ho2 = tc4h8ch2cho+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / g-hc6h12o+ho2 = tc4h9chcho+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / f-fc6h12o+ho2 = ic5h9+ch2o+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / f-gc6h12o+ho2 = tc4h8coch3+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / f-hc6h12o+ho2 = ic5h10cho-bd+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / g-hc6h12o+ho2 = tc4h9coch2+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc6ketff = ch2o+c4h8cho2-2+oh 1.500E+16 0.00 4.250E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc6ketfg = ch3cho+tc3h6cho+oh 9.450E+15 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc6ketfh = ch2o+tc4h8cho+oh 1.500E+16 0.00 4.250E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc6ketgf = ch2o+tc3h6coch3+oh 1.500E+16 0.00 4.250E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc6ketgh = ch2o+tc4h9co+oh 1.500E+16 0.00 4.250E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc6kethf = ch2o+tc3h6ch2cho+oh 1.500E+16 0.00 4.250E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc6kethg = tc4h9cho+hco+oh 9.450E+15 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc6h14+o2cho = fc6h13+ho2cho 2.520E+13 0.00 2.044E+04 rev / 5.657E+02 2.30 3.057E+03 / neoc6h14+o2cho = gc6h13+ho2cho 5.600E+12 0.00 1.769E+04 rev / 2.280E+01 2.65 2.809E+03 / neoc6h14+o2cho = hc6h13+ho2cho 8.400E+12 0.00 2.044E+04 rev / 5.647E+02 2.30 3.057E+03 / tc4h9cho+ho2 = tc4h9co+h2o2 1.000E+12 0.00 1.192E+04 rev / 3.852E+12 -0.33 1.200E+04 / tc4h9cho+ch3 = tc4h9co+ch4 3.980E+12 0.00 8.700E+03 rev / 1.558E+13 0.00 2.557E+04 / tc4h9cho+o = tc4h9co+oh 7.180E+12 0.00 1.389E+03 rev / 4.726E+11 0.00 1.568E+04 / tc4h9cho+o2 = tc4h9co+ho2 4.000E+13 0.00 3.760E+04 rev / 1.089E+11 0.32 -3.492E+03 / tc4h9cho+oh = tc4h9co+h2o 2.690E+10 0.76 -3.400E+02 rev / 1.746E+10 0.76 3.121E+04 / tc4h9co = tc4h9+co 2.055E+21 -2.30 1.118E+04 rev / 1.500E+11 0.00 4.810E+03 / tc4h9cho+oh = tc4h8cho+h2o 2.290E+08 1.53 7.750E+02 rev / 7.775E+06 1.52 2.021E+04 / tc4h9cho+h = tc4h8cho+h2 1.810E+06 2.54 6.756E+03 rev / 1.419E+04 2.53 1.104E+04 / tc4h9cho+ho2 = tc4h8cho+h2o2 3.010E+04 2.55 1.550E+04 rev / 6.067E+03 2.22 3.472E+03 / tc4h9cho+ch3 = tc4h8cho+ch4 1.360E+00 3.65 7.154E+03 rev / 2.786E-01 3.64 1.191E+04 / tc4h9cho+ch3o = tc4h8cho+ch3oh 4.820E+11 0.00 7.313E+03 rev / 1.822E+09 0.02 9.863E+03 / tc4h9cho+ch3o2 = tc4h8cho+ch3o2h 3.010E+04 2.55 1.550E+04 rev / 2.493E+04 2.04 2.752E+03 / neoc5h11cho+oh = neoc5h11co+h2o 3.370E+12 0.00 -6.160E+02 rev / 2.076E+12 0.00 3.092E+04 / neoc5h11cho+oh = tc4h9chcho+h2o 4.670E+07 1.61 -3.500E+01 rev / 1.249E+09 1.34 2.887E+04 / neoc5h11cho+oh = tc4h8ch2cho+h2o 1.290E+10 1.05 1.810E+03 rev / 2.470E+09 1.05 2.124E+04 / neoc5h11cho+ho2 = neoc5h11co+h2o2 2.800E+12 0.00 1.360E+04 rev / 1.024E+13 -0.33 1.367E+04 / neoc5h11cho+ho2 = tc4h9chcho+h2o2 8.000E+10 0.00 1.192E+04 rev / 1.270E+13 -0.60 9.362E+03 / neoc5h11cho+ho2 = tc4h8ch2cho+h2o2 1.680E+13 0.00 1.940E+04 rev / 1.909E+13 -0.33 7.362E+03 / neoc5h11cho+ch3o2 = neoc5h11co+ch3o2h 1.000E+12 0.00 9.500E+03 rev / 1.503E+13 -0.50 8.852E+03 / neoc5h11cho+ch3o2 = tc4h9chcho+ch3o2h 8.000E+10 0.00 1.192E+04 rev / 5.220E+13 -0.78 8.642E+03 / neoc5h11cho+ch3o2 = tc4h8ch2cho+ch3o2h 1.680E+13 0.00 1.940E+04 rev / 7.846E+13 -0.50 6.642E+03 / neoc5h11co = neoc5h11+co 2.433E+17 -1.27 1.344E+04 rev / 1.500E+11 0.00 4.810E+03 / neoc5h11co = tc4h9+ch2co 3.657E+16 -1.03 3.487E+04 rev / 1.000E+11 0.00 9.200E+03 / tc4h9chcho = ic3h6chcho+ch3 2.285E+17 -1.08 3.177E+04 rev / 1.000E+11 0.00 1.060E+04 / tc4h8ch2cho = ic4h8+ch2cho 6.610E+19 -2.20 2.809E+04 rev / 1.000E+11 0.00 1.260E+04 / tc4h8ch2cho = ic4h7cho+ch3 1.673E+17 -1.17 3.451E+04 rev / 1.000E+11 0.00 1.260E+04 / ic4h7cho+oh = ic4h7co+h2o 3.370E+12 0.00 -6.160E+02 rev / 2.186E+12 -0.01 3.093E+04 / ic4h7cho+oh = ac3h4ch2cho+h2o 3.120E+06 2.00 -2.980E+02 rev / 3.621E+08 1.44 3.240E+04 / ic4h7cho+oh = ic3h5chcho+h2o 4.240E+06 2.00 -2.980E+02 rev / 1.591E+08 1.79 3.491E+04 / ic4h7cho+ho2 = ic4h7co+h2o2 3.000E+12 0.00 1.192E+04 rev / 1.155E+13 -0.33 1.200E+04 / ic4h7cho+ho2 = ac3h4ch2cho+h2o2 9.640E+03 2.60 1.391E+04 rev / 6.642E+06 1.72 1.514E+04 / ic4h7cho+ho2 = ic3h5chcho+h2o2 9.640E+03 2.60 1.251E+04 rev / 2.148E+06 2.07 1.626E+04 / ic4h7cho+ch3o2 = ic4h7co+ch3o2h 2.800E+12 0.00 1.360E+04 rev / 2.245E+13 -0.51 1.066E+04 / ic4h7cho+ch3o2 = ac3h4ch2cho+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 5.634E+15 -1.06 1.756E+04 / ic4h7cho+ch3o2 = ic3h5chcho+ch3o2h 1.990E+12 0.00 1.595E+04 rev / 1.822E+15 -0.71 1.898E+04 / ic4h7co = ic4h7+co 1.109E+17 -1.30 1.223E+04 rev / 1.500E+11 0.00 4.810E+03 / ic4h7co = c3h5-t+ch2co 1.814E+16 -0.96 4.726E+04 rev / 1.000E+11 0.00 8.600E+03 / ac3h4ch2cho = c3h4-a+ch2cho 4.132E+20 -2.36 5.247E+04 rev / 1.000E+11 0.00 1.060E+04 / ic3h5chcho+ho2 = ic3h5cho+hco+oh 8.910E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic5h11cho-b+oh = ic5h11co-b+h2o 3.370E+12 0.00 -6.160E+02 rev / 2.185E+12 0.00 3.093E+04 / ic5h11cho-b+oh = ic5h10cho-ba+h2o 1.530E+08 1.53 8.775E+03 rev / 2.691E+07 1.54 2.819E+04 / ic5h11cho-b+oh = ic5h10cho-bc+h2o 4.670E+07 1.61 -3.500E+01 rev / 3.872E+05 2.01 2.184E+04 / ic5h11cho-b+oh = ic5h10cho-bd+h2o 5.270E+09 0.97 1.586E+03 rev / 9.268E+08 0.98 2.100E+04 / ic5h11cho-b+ho2 = ic5h11co-b+h2o2 1.000E+12 0.00 1.192E+04 rev / 3.849E+12 -0.33 1.200E+04 / ic5h11cho-b+ho2 = ic5h10cho-ba+h2o2 5.520E+04 2.55 1.648E+04 rev / 5.763E+04 2.24 4.432E+03 / ic5h11cho-b+ho2 = ic5h10cho-bc+h2o2 2.475E+04 2.60 1.391E+04 rev / 1.218E+03 2.67 4.322E+03 / ic5h11cho-b+ho2 = ic5h10cho-bd+h2o2 2.760E+04 2.55 1.648E+04 rev / 2.881E+04 2.24 4.432E+03 / ic5h11cho-b+ch3o2 = ic5h11co-b+ch3o2h 1.000E+12 0.00 1.192E+04 rev / 1.582E+13 -0.51 1.128E+04 / ic5h11cho-b+ch3o2 = ic5h10cho-ba+ch3o2h 4.760E+04 2.55 1.649E+04 rev / 2.042E+05 2.06 3.726E+03 / ic5h11cho-b+ch3o2 = ic5h10cho-bc+ch3o2h 1.770E+12 0.00 1.705E+04 rev / 3.580E+11 -0.10 6.744E+03 / ic5h11cho-b+ch3o2 = ic5h10cho-bd+ch3o2h 6.030E+12 0.00 1.938E+04 rev / 2.587E+13 -0.49 6.607E+03 / ic5h11co-b = bc5h11+co 1.038E+18 -1.36 9.078E+03 rev / 1.500E+11 0.00 4.810E+03 / ic5h11co-b = ic3h6co+c2h5 1.764E+20 -1.78 3.822E+04 rev / 1.000E+11 0.00 1.060E+04 / ic5h10cho-ba = ac5h10+hco 5.476E+18 -1.64 2.560E+04 rev / 1.000E+11 0.00 1.060E+04 / ic5h10cho-ba = ic3h5cho+c2h5 1.552E+19 -1.68 2.662E+04 rev / 1.000E+11 0.00 1.060E+04 / ic5h10cho-ba = c4h7cho1-2+ch3 1.953E+15 -0.74 2.581E+04 rev / 1.000E+11 0.00 1.060E+04 / ic5h10cho-bc = bc5h10+hco 7.371E+17 -1.50 2.570E+04 rev / 1.000E+11 0.00 1.120E+04 / ic5h10cho-bc = c4h7cho2-2+ch3 1.133E+16 0.36 2.130E+04 rev / 1.000E+11 0.00 1.060E+04 / ic5h10cho-bd = tc3h6cho+c2h4 5.814E+18 -1.85 2.489E+04 rev / 2.500E+11 0.00 1.120E+04 / c4h7cho1-2+oh = c4h7co1-2+h2o 3.370E+12 0.00 -6.160E+02 rev / 5.828E+12 0.01 3.681E+04 / c4h7cho1-2+oh = c4h6cho1-23+h2o 3.615E+07 1.64 -2.470E+02 rev / 1.511E+09 1.42 3.498E+04 / c4h7cho1-2+oh = c4h6cho1-24+h2o 2.065E+07 1.73 7.530E+02 rev / 4.305E+06 1.72 2.019E+04 / c4h7cho1-2+ho2 = c4h7co1-2+h2o2 1.000E+12 0.00 1.192E+04 rev / 1.027E+13 -0.31 1.788E+04 / c4h7cho1-2+ho2 = c4h6cho1-23+h2o2 5.600E+12 0.00 1.770E+04 rev / 1.389E+15 -0.55 2.146E+04 / c4h7cho1-2+ho2 = c4h6cho1-24+h2o2 2.380E+04 2.55 1.649E+04 rev / 2.946E+04 2.21 4.462E+03 / c4h7cho1-2+ch3o2 = c4h7co1-2+ch3o2h 2.800E+12 0.00 1.360E+04 rev / 1.181E+14 -0.49 1.884E+04 / c4h7cho1-2+ch3o2 = c4h6cho1-23+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 2.029E+15 -0.72 2.009E+04 / c4h7cho1-2+ch3o2 = c4h6cho1-24+ch3o2h 3.010E+12 0.00 1.938E+04 rev / 1.531E+13 -0.51 6.627E+03 / ! specifying c4h7 ! c4h7co1-2 = c4h72-1+co 1.151E+13 -0.22 1.398E+04 c4h7co1-2 = c4h71-2+co 1.151E+13 -0.22 1.398E+04 !corrected to vinyl radical rev / 1.500E+11 0.00 4.810E+03 / c4h6cho1-23 = ch2cchch3+hco 8.677E+15 -0.45 5.504E+04 rev / 1.000E+11 0.00 1.060E+04 / c4h6cho1-24 = c2h4+ch2ccho 6.403E+18 -1.70 4.109E+04 rev / 2.500E+11 0.00 8.600E+03 / c4h7cho2-2+oh = c4h7co2-2+h2o 3.370E+12 0.00 -6.160E+02 rev / 5.586E+12 0.02 3.680E+04 / c4h7cho2-2+oh = c4h6cho2-21+h2o 8.420E+11 0.00 -7.810E+02 rev / 1.779E+14 -0.64 3.198E+04 / c4h7cho2-2+oh = c4h6cho2-24+h2o 8.420E+11 0.00 -7.810E+02 rev / 1.779E+14 -0.64 3.198E+04 / c4h7cho2-2+oh = ch3cho+ch3chcho 1.000E+11 0.00 0.000E+00 rev / 8.906E+07 2.14 1.348E+04 / c4h7cho2-2+ho2 = c4h7co2-2+h2o2 1.000E+12 0.00 1.192E+04 rev / 9.840E+12 -0.31 1.788E+04 / c4h7cho2-2+ho2 = c4h6cho2-21+h2o2 1.000E+04 2.55 1.550E+04 rev / 1.254E+07 1.58 1.680E+04 / c4h7cho2-2+ho2 = c4h6cho2-24+h2o2 1.000E+04 2.55 1.550E+04 rev / 1.254E+07 1.58 1.680E+04 / c4h7cho2-2+ho2 = ch3cho+c2h3cho+oh 6.030E+09 0.00 7.949E+03 rev / 1.000E+00 0.00 0.000E+00 / c4h7cho2-2+ch3o2 = c4h7co2-2+ch3o2h 2.800E+12 0.00 1.360E+04 rev / 1.132E+14 -0.48 1.884E+04 / c4h7cho2-2+ch3o2 = c4h6cho2-21+ch3o2h 2.380E+04 2.55 1.649E+04 rev / 1.226E+08 1.40 1.707E+04 / c4h7cho2-2+ch3o2 = c4h6cho2-24+ch3o2h 2.380E+04 2.55 1.649E+04 rev / 1.226E+08 1.40 1.707E+04 / c4h7cho2-2+ch3o2 = ch3cho+ch3chco+ch3o 3.970E+11 0.00 1.705E+04 rev / 1.000E+00 0.00 0.000E+00 / ! specifying c4h7 c4h7co2-2 = c4h71-1+co 8.971E+10 -0.92 2.095E+04 rev / 1.500E+11 0.00 4.810E+03 / c4h6cho2-21 = ch2cchch3+hco 4.000E+14 0.00 1.330E+04 rev / 3.480E+10 0.59 1.382E+04 / c4h6cho2-24 = ch2cchch3+hco 2.852E+14 -1.58 6.054E+04 rev / 8.000E+10 0.00 1.160E+04 / tc4h9coch3+oh = tc4h9coch2+h2o 5.100E+11 0.00 1.192E+03 rev / 6.148E+13 -0.69 2.766E+04 / tc4h9coch3+oh = tc4h8coch3+h2o 2.290E+08 1.53 7.750E+02 rev / 4.685E+07 1.52 2.021E+04 / tc4h9coch3+ho2 = tc4h9coch2+h2o2 2.380E+04 2.55 1.550E+04 rev / 1.703E+07 1.53 1.050E+04 / tc4h9coch3+ho2 = tc4h8coch3+h2o2 3.010E+04 2.55 1.550E+04 rev / 3.655E+04 2.22 3.472E+03 / tc4h9coch3+ch3o2 = tc4h9coch2+ch3o2h 3.010E+13 0.00 1.758E+04 rev / 8.851E+16 -1.19 1.186E+04 / tc4h9coch3+ch3o2 = tc4h8coch3+ch3o2h 3.010E+04 2.55 1.550E+04 rev / 1.502E+05 2.04 2.752E+03 / tc4h9coch2 = tc4h9+ch2co 1.519E+19 -1.74 3.677E+04 rev / 8.000E+10 0.00 9.600E+03 / tc4h8coch3 = ic4h8+ch3co 1.384E+22 -2.63 2.745E+04 rev / 8.000E+10 0.00 1.060E+04 / ch2ccho+oh = ch3co+hco 1.000E+12 0.00 0.000E+00 rev / 1.255E+10 0.50 3.931E+04 / ch2ccho+ho2 = ch2co+hco+oh 6.030E+09 0.00 7.949E+03 rev / 0.000E+00 0.00 0.000E+00 / ch2ccho+ch3o2 = ch2co+hco+ch3o 3.970E+11 0.00 1.705E+04 rev / 0.000E+00 0.00 0.000E+00 / fc6h13+ho2 = fc6h13o+oh 7.000E+12 0.00 -1.000E+03 rev / 1.814E+16 -0.77 2.695E+04 / gc6h13+ho2 = gc6h13o+oh 7.000E+12 0.00 -1.000E+03 rev / 1.964E+18 -1.37 2.889E+04 / hc6h13+ho2 = hc6h13o+oh 7.000E+12 0.00 -1.000E+03 rev / 6.058E+15 -0.77 2.695E+04 / fc6h13+ch3o2 = fc6h13o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.772E+18 -1.35 3.171E+04 / gc6h13+ch3o2 = gc6h13o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.918E+20 -1.95 3.366E+04 / hc6h13+ch3o2 = hc6h13o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 5.917E+17 -1.35 3.171E+04 / c7h162-4 = xc7h15+h 1.463E+19 -0.99 1.032E+05 rev / 3.610E+13 0.00 0.000E+00 / c7h162-4 = yc7h15+h 5.717E+20 -1.52 9.863E+04 rev / 3.610E+13 0.00 0.000E+00 / c7h162-4 = zc7h15+h 2.157E+20 -1.33 1.006E+05 rev / 3.610E+13 0.00 0.000E+00 / c7h162-4 = dc6h13+ch3 8.740E+20 -1.31 8.634E+04 rev / 4.000E+12 0.00 -5.960E+02 / c7h162-4 = ic3h7+ic4h9 4.075E+20 -1.04 8.579E+04 rev / 4.000E+12 0.00 -5.960E+02 / c7h162-4+h = xc7h15+h2 3.760E+05 2.75 6.280E+03 rev / 1.749E+04 2.75 1.055E+04 / c7h162-4+h = yc7h15+h2 1.204E+06 2.40 2.583E+03 rev / 1.434E+03 2.92 1.139E+04 / c7h162-4+h = zc7h15+h2 1.300E+06 2.40 4.471E+03 rev / 4.103E+03 2.73 1.126E+04 / c7h162-4+ch3 = xc7h15+ch4 1.814E+00 3.65 7.154E+03 rev / 2.205E+00 3.65 1.191E+04 / c7h162-4+ch3 = yc7h15+ch4 1.202E-09 6.36 8.930E+02 rev / 3.739E-11 6.88 1.018E+04 / c7h162-4+ch3 = zc7h15+ch4 8.400E+04 2.13 7.574E+03 rev / 6.925E+03 2.47 1.485E+04 / c7h162-4+c2h5 = xc7h15+c2h6 2.000E+11 0.00 1.340E+04 rev / 3.200E+11 0.00 1.230E+04 / c7h162-4+c2h5 = yc7h15+c2h6 2.000E+11 0.00 7.900E+03 rev / 3.000E+11 0.00 2.100E+04 / c7h162-4+c2h5 = zc7h15+c2h6 5.000E+10 0.00 1.040E+04 rev / 1.000E+11 0.00 1.290E+04 / c7h162-4+o = xc7h15+oh 5.394E+07 2.03 5.136E+03 rev / 1.102E+06 2.03 7.313E+03 / c7h162-4+o = yc7h15+oh 7.936E+05 2.40 1.150E+03 rev / 4.151E+02 2.92 7.865E+03 / c7h162-4+o = zc7h15+oh 5.946E+05 2.44 2.846E+03 rev / 8.242E+02 2.77 7.544E+03 / c7h162-4+oh = xc7h15+h2o 2.108E+10 0.97 1.586E+03 rev / 4.246E+09 0.96 2.101E+04 / c7h162-4+oh = yc7h15+h2o 1.146E+10 0.51 6.300E+01 rev / 1.170E+11 0.51 2.160E+04 / c7h162-4+oh = zc7h15+h2o 4.680E+07 1.61 -3.500E+01 rev / 6.395E+05 1.94 2.191E+04 / c7h162-4+ho2 = xc7h15+h2o2 3.360E+13 0.00 2.044E+04 rev / 4.017E+13 -0.33 8.407E+03 / c7h162-4+ho2 = yc7h15+h2o2 5.600E+12 0.00 1.601E+04 rev / 1.714E+11 0.19 8.512E+03 / c7h162-4+ho2 = zc7h15+h2o2 5.600E+12 0.00 1.769E+04 rev / 4.542E+11 0.01 8.175E+03 / c7h162-4+ch3o = xc7h15+ch3oh 6.400E+11 0.00 7.000E+03 rev / 1.200E+10 0.00 9.200E+03 / c7h162-4+ch3o = yc7h15+ch3oh 3.800E+10 0.00 2.800E+03 rev / 1.000E+10 0.00 5.200E+03 / c7h162-4+ch3o = zc7h15+ch3oh 1.100E+11 0.00 5.000E+03 rev / 8.900E+09 0.00 7.200E+03 / c7h162-4+o2 = xc7h15+ho2 8.400E+13 0.00 5.281E+04 rev / 7.099E+10 0.32 -4.050E+02 / c7h162-4+o2 = yc7h15+ho2 1.400E+13 0.00 4.801E+04 rev / 3.029E+08 0.84 -6.670E+02 / c7h162-4+o2 = zc7h15+ho2 1.400E+13 0.00 5.016E+04 rev / 8.026E+08 0.66 -5.340E+02 / c7h162-4+c2h3 = xc7h15+c2h4 2.000E+12 0.00 1.800E+04 rev / 2.600E+12 0.00 2.540E+04 / c7h162-4+c2h3 = yc7h15+c2h4 4.000E+11 0.00 1.430E+04 rev / 2.400E+12 0.00 2.300E+04 / c7h162-4+c2h3 = zc7h15+c2h4 4.000E+11 0.00 1.680E+04 rev / 2.000E+12 0.00 2.420E+04 / c7h162-4+ch3o2 = xc7h15+ch3o2h 3.360E+13 0.00 2.044E+04 rev / 8.366E+13 -0.51 5.387E+03 / c7h162-4+ch3o2 = yc7h15+ch3o2h 2.800E+12 0.00 1.601E+04 rev / 1.784E+11 0.01 5.492E+03 / c7h162-4+ch3o2 = zc7h15+ch3o2h 5.600E+12 0.00 1.769E+04 rev / 9.458E+11 -0.17 5.155E+03 / c7h162-4+xc7h15o2 = xc7h15+xc7h15o2h 3.360E+13 0.00 2.043E+04 rev / 8.052E+13 -0.51 4.962E+03 / c7h162-4+yc7h15o2 = xc7h15+yc7h15o2h 3.360E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / c7h162-4+zc7h15o2 = xc7h15+zc7h15o2h 3.360E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / c7h162-4+xc7h15o2 = yc7h15+xc7h15o2h 5.600E+12 0.00 1.600E+04 rev / 1.440E+10 0.00 1.500E+04 / c7h162-4+yc7h15o2 = yc7h15+yc7h15o2h 5.600E+12 0.00 1.600E+04 rev / 1.440E+10 0.00 1.500E+04 / c7h162-4+zc7h15o2 = yc7h15+zc7h15o2h 5.600E+12 0.00 1.600E+04 rev / 1.440E+10 0.00 1.500E+04 / c7h162-4+xc7h15o2 = zc7h15+xc7h15o2h 5.600E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / c7h162-4+yc7h15o2 = zc7h15+yc7h15o2h 5.600E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / c7h162-4+zc7h15o2 = zc7h15+zc7h15o2h 5.600E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / c7h162-4+xc7h15 = yc7h15+c7h162-4 3.360E+13 0.00 7.900E+03 rev / 5.000E+12 0.00 1.230E+04 / c7h162-4+xc7h15 = zc7h15+c7h162-4 5.600E+12 0.00 1.040E+04 rev / 1.600E+11 0.00 1.230E+04 / c7h162-4+yc7h15 = zc7h15+c7h162-4 5.600E+12 0.00 1.040E+04 rev / 3.300E+11 0.00 7.900E+03 / xc7h15 = c3h6+ic4h9 1.657E+19 -1.62 3.120E+04 rev / 1.000E+11 0.00 9.200E+03 / xc7h15 = dc6h12+ch3 7.537E+15 -0.87 3.053E+04 rev / 1.000E+11 0.00 9.200E+03 / xc7h15 = xc7h14+h 1.220E+17 -0.93 3.639E+04 rev / 2.600E+13 0.00 2.500E+03 / yc7h15 = ic3h7+ic4h8 9.972E+14 -0.52 3.076E+04 rev / 5.000E+10 0.00 9.200E+03 / yc7h15 = xc7h14+h 3.122E+15 -0.41 3.963E+04 rev / 2.600E+13 0.00 1.200E+03 / yc7h15 = yc7h14+h 6.723E+15 -0.59 3.833E+04 rev / 2.600E+13 0.00 2.500E+03 / zc7h15 = cc6h12+ch3 1.090E+15 -0.70 3.045E+04 rev / 1.000E+11 0.00 9.200E+03 / zc7h15 = yc7h14+h 1.782E+16 -0.77 3.631E+04 rev / 2.600E+13 0.00 2.500E+03 / xc7h15+o2 = xc7h14+ho2 1.500E-29 0.00 2.000E+03 rev / 2.000E-29 0.00 1.750E+04 / yc7h15+o2 = xc7h14+ho2 6.000E-29 0.00 5.020E+03 rev / 2.000E-29 0.00 1.750E+04 / yc7h15+o2 = yc7h14+ho2 3.000E-29 0.00 3.000E+03 rev / 2.000E-29 0.00 1.750E+04 / zc7h15+o2 = yc7h14+ho2 3.000E-29 0.00 2.000E+03 rev / 2.000E-29 0.00 1.750E+04 / xc7h15 = yc7h15 3.708E+11 0.00 2.373E+04 rev / 9.491E+09 0.52 2.826E+04 / xc7h14+h = xc7h13+h2 3.376E+05 2.36 2.070E+02 rev / 5.426E+05 2.48 2.505E+04 / yc7h14+h = xc7h13+h2 5.300E+06 2.20 0.000E+00 rev / 1.834E+07 2.14 2.225E+04 / xc7h14+ch3 = xc7h13+ch4 3.690E+00 3.31 4.002E+03 rev / 1.549E+02 3.43 2.933E+04 / yc7h14+ch3 = xc7h13+ch4 4.613E+00 3.10 2.330E+03 rev / 4.171E+02 3.04 2.506E+04 / xc7h14+oh = xc7h13+h2o 2.764E+04 2.64 -1.919E+03 rev / 1.924E+05 2.76 3.808E+04 / yc7h14+oh = xc7h13+h2o 3.070E+02 3.20 -3.500E+03 rev / 4.600E+03 3.14 3.390E+04 / xc7h14+o = xc7h13+oh 1.000E+12 0.00 4.000E+03 rev / 3.000E+12 0.00 1.000E+04 / yc7h14+o = xc7h13+oh 1.000E+12 0.00 4.000E+03 rev / 3.000E+12 0.00 1.000E+04 / xc7h14+oh = ch2o+dc6h13 2.000E+10 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / xc7h14+oh = ch3coch3+ic4h9 2.000E+10 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / yc7h14+oh = ch3coch3+ic4h9 2.000E+10 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / xc7h14+o = ch2o+cc6h12 2.000E+10 0.00 -1.050E+03 rev / 0.000E+00 0.00 0.000E+00 / yc7h14+o = ch3coch3+ic4h8 2.000E+10 0.00 -1.050E+03 rev / 0.000E+00 0.00 0.000E+00 / xc7h13 = c3h6+ic4h7 8.682E-13 -0.96 3.834E+04 rev / 1.000E-19 0.00 9.200E+03 / xc7h14 = ic3h7+ic4h7 1.978E+19 -0.85 7.296E+04 rev / 1.280E+14 -0.35 0.000E+00 / yc7h14 = ch3+ic6h11 8.370E+18 -1.19 7.263E+04 rev / 1.930E+14 -0.32 0.000E+00 / xc7h15o2 = xc7h15+o2 1.247E+20 -1.61 3.567E+04 rev / 4.520E+12 0.00 0.000E+00 / yc7h15o2 = yc7h15+o2 3.408E+23 -2.45 3.721E+04 rev / 3.000E+12 0.00 0.000E+00 / zc7h15o2 = zc7h15+o2 2.969E+22 -2.22 3.794E+04 rev / 2.250E+12 0.00 0.000E+00 / xc7h15+xc7h15o2 = xc7h15o+xc7h15o 7.000E+12 0.00 -1.000E+03 rev / 2.743E+13 -0.13 2.975E+04 / xc7h15+yc7h15o2 = xc7h15o+yc7h15o 7.000E+12 0.00 -1.000E+03 rev / 1.889E+13 -0.14 3.056E+04 / xc7h15+zc7h15o2 = xc7h15o+zc7h15o 7.000E+12 0.00 -1.000E+03 rev / 5.242E+13 -0.22 2.954E+04 / yc7h15+xc7h15o2 = yc7h15o+xc7h15o 7.000E+12 0.00 -1.000E+03 rev / 7.780E+16 -0.98 3.210E+04 / yc7h15+yc7h15o2 = yc7h15o+yc7h15o 7.000E+12 0.00 -1.000E+03 rev / 5.358E+16 -1.00 3.291E+04 / yc7h15+zc7h15o2 = yc7h15o+zc7h15o 7.000E+12 0.00 -1.000E+03 rev / 1.487E+17 -1.07 3.189E+04 / zc7h15+xc7h15o2 = zc7h15o+xc7h15o 7.000E+12 0.00 -1.000E+03 rev / 2.507E+16 -0.84 3.181E+04 / zc7h15+yc7h15o2 = zc7h15o+yc7h15o 7.000E+12 0.00 -1.000E+03 rev / 1.727E+16 -0.85 3.262E+04 / zc7h15+zc7h15o2 = zc7h15o+zc7h15o 7.000E+12 0.00 -1.000E+03 rev / 4.790E+16 -0.93 3.160E+04 / xc7h15o2+ho2 = xc7h15o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 4.963E+13 -0.83 3.447E+04 / yc7h15o2+ho2 = yc7h15o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 5.029E+13 -0.83 3.447E+04 / zc7h15o2+ho2 = zc7h15o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 6.495E+13 -0.87 3.449E+04 / xc7h15o2+h2o2 = xc7h15o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / yc7h15o2+h2o2 = yc7h15o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / zc7h15o2+h2o2 = zc7h15o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / xc7h15o2+ch3o2 = xc7h15o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / yc7h15o2+ch3o2 = yc7h15o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / zc7h15o2+ch3o2 = zc7h15o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / xc7h15o2+xc7h15o2 = o2+xc7h15o+xc7h15o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / xc7h15o2+yc7h15o2 = xc7h15o+yc7h15o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / xc7h15o2+zc7h15o2 = xc7h15o+zc7h15o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / yc7h15o2+yc7h15o2 = o2+yc7h15o+yc7h15o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / yc7h15o2+zc7h15o2 = yc7h15o+zc7h15o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / zc7h15o2+zc7h15o2 = o2+zc7h15o+zc7h15o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / xc7h15o2h = xc7h15o+oh 1.260E+16 0.00 4.250E+04 rev / 1.250E+08 1.74 -3.045E+03 / yc7h15o2h = yc7h15o+oh 7.500E+15 0.00 4.154E+04 rev / 5.056E+07 1.73 -3.195E+03 / zc7h15o2h = zc7h15o+oh 9.450E+15 0.00 4.160E+04 rev / 1.369E+08 1.69 -4.175E+03 / xc7h15o = dc6h13+ch2o 1.377E+19 -1.68 1.998E+04 rev / 1.000E+11 0.00 1.190E+04 / yc7h15o = ic4h9+ch3coch3 2.289E+19 -1.56 1.657E+04 rev / 1.000E+11 0.00 1.190E+04 / zc7h15o = ic3h7+ic3h7cho 2.355E+19 -1.47 1.889E+04 rev / 1.000E+11 0.00 1.190E+04 / xc7h15o2 = xc7h14ooh-x1 3.750E+10 0.00 2.440E+04 rev / 9.134E+10 -0.51 8.940E+03 / xc7h15o2 = xc7h14ooh-y1 1.000E+11 0.00 2.410E+04 rev / 2.063E+09 0.07 1.293E+04 / xc7h15o2 = xc7h14ooh-z 2.500E+10 0.00 2.085E+04 rev / 2.938E+09 -0.12 7.860E+03 / xc7h15o2 = xc7h14ooh-y2 1.563E+09 0.00 1.705E+04 rev / 3.224E+07 0.07 5.880E+03 / xc7h15o2 = xc7h14ooh-x2 1.172E+09 0.00 2.555E+04 rev / 2.855E+09 -0.51 1.009E+04 / yc7h15o2 = yc7h14ooh-x1 6.000E+11 0.00 2.940E+04 rev / 1.457E+12 -0.51 1.394E+04 / yc7h15o2 = yc7h14ooh-z 2.000E+11 0.00 2.685E+04 rev / 2.114E+10 -0.11 1.384E+04 / yc7h15o2 = yc7h14ooh-y2 1.250E+10 0.00 1.910E+04 rev / 2.789E+08 0.06 7.940E+03 / yc7h15o2 = yc7h14ooh-x2 9.376E+09 0.00 2.235E+04 rev / 2.277E+10 -0.51 6.890E+03 / zc7h15o2 = zc7h14ooh-x 1.500E+11 0.00 2.440E+04 rev / 5.104E+11 -0.56 8.970E+03 / zc7h15o2 = zc7h14ooh-y 2.000E+11 0.00 2.410E+04 rev / 8.110E+09 -0.03 1.299E+04 / xc7h14ooh-x1 = x-x1c7h14o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / xc7h14ooh-y1 = x-y1c7h14o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / xc7h14ooh-z = x-zc7h14o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / xc7h14ooh-y2 = x-y2c7h14o+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / xc7h14ooh-x2 = x-x2c7h14o+oh 1.172E+09 0.00 1.800E+03 rev / 0.000E+00 0.00 0.000E+00 / yc7h14ooh-x1 = x-y1c7h14o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / yc7h14ooh-z = y-zc7h14o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / yc7h14ooh-y2 = y-yc7h14o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / yc7h14ooh-x2 = x-y2c7h14o+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / zc7h14ooh-x = x-zc7h14o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / zc7h14ooh-y = y-zc7h14o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / xc7h14ooh-y1 = xc7h14+ho2 4.484E+18 -1.79 2.033E+04 rev / 5.754E+11 0.00 1.190E+04 / yc7h14ooh-x1 = xc7h14+ho2 5.565E+22 -2.69 2.212E+04 rev / 5.754E+11 0.00 1.190E+04 / yc7h14ooh-z = yc7h14+ho2 1.307E+21 -2.47 1.958E+04 rev / 1.442E+11 0.00 9.512E+03 / zc7h14ooh-y = yc7h14+ho2 1.543E+20 -2.35 2.019E+04 rev / 1.442E+11 0.00 9.512E+03 / xc7h14ooh-x1 = oh+ch2o+dc6h12 5.000E+13 0.00 2.550E+04 rev / 0.000E+00 0.00 0.000E+00 / xc7h14ooh-z = oh+ch2o+cc6h12 5.000E+13 0.00 2.550E+04 rev / 0.000E+00 0.00 0.000E+00 / yc7h14ooh-y2 = oh+ch3coch3+ic4h8 5.000E+13 0.00 2.550E+04 rev / 0.000E+00 0.00 0.000E+00 / zc7h14ooh-x = oh+ic3h7cho+c3h6 5.000E+13 0.00 2.550E+04 rev / 0.000E+00 0.00 0.000E+00 / xc7h14ooh-x1o2 = xc7h14ooh-x1+o2 1.663E+20 -1.65 3.572E+04 rev / 4.520E+12 0.00 0.000E+00 / xc7h14ooh-y1o2 = xc7h14ooh-y1+o2 1.325E+24 -2.54 3.750E+04 rev / 3.000E+12 0.00 0.000E+00 / xc7h14ooh-zo2 = xc7h14ooh-z+o2 2.580E+22 -2.30 3.802E+04 rev / 2.250E+12 0.00 0.000E+00 / xc7h14ooh-y2o2 = xc7h14ooh-y2+o2 1.325E+24 -2.54 3.750E+04 rev / 3.000E+12 0.00 0.000E+00 / xc7h14ooh-x2o2 = xc7h14ooh-x2+o2 1.663E+20 -1.65 3.572E+04 rev / 4.520E+12 0.00 0.000E+00 / yc7h14ooh-x1o2 = yc7h14ooh-x1+o2 1.608E+20 -1.64 3.571E+04 rev / 4.520E+12 0.00 0.000E+00 / yc7h14ooh-zo2 = yc7h14ooh-z+o2 2.560E+22 -2.29 3.802E+04 rev / 2.250E+12 0.00 0.000E+00 / yc7h14ooh-y2o2 = yc7h14ooh-y2+o2 1.203E+24 -2.53 3.748E+04 rev / 3.000E+12 0.00 0.000E+00 / yc7h14ooh-x2o2 = yc7h14ooh-x2+o2 1.608E+20 -1.64 3.571E+04 rev / 4.520E+12 0.00 0.000E+00 / zc7h14ooh-xo2 = zc7h14ooh-x+o2 1.103E+19 -1.47 3.659E+04 rev / 4.520E+12 0.00 0.000E+00 / zc7h14ooh-yo2 = zc7h14ooh-y+o2 3.281E+22 -2.22 3.774E+04 rev / 3.000E+12 0.00 0.000E+00 / xc7h14ooh-x1o2 = c7ket24xx1+oh 2.500E+10 0.00 2.140E+04 rev / 1.841E+04 1.27 4.439E+04 / xc7h14ooh-y1o2 = c7ket24xy1+oh 2.000E+11 0.00 2.640E+04 rev / 3.995E+05 1.07 4.869E+04 / xc7h14ooh-zo2 = c7ket24xz+oh 2.500E+10 0.00 2.140E+04 rev / 1.431E+04 1.21 4.443E+04 / xc7h14ooh-y2o2 = c7ket24xy2+oh 3.125E+09 0.00 1.935E+04 rev / 1.281E+03 1.26 4.235E+04 / xc7h14ooh-x2o2 = c7ket24xx2+oh 3.906E+08 0.00 2.255E+04 rev / 1.444E+02 1.27 4.554E+04 / zc7h14ooh-xo2 = c7ket24zx+oh 1.250E+10 0.00 1.785E+04 rev / 5.214E+03 1.42 4.266E+04 / zc7h14ooh-yo2 = c7ket24zy+oh 1.000E+11 0.00 2.385E+04 rev / 5.581E+05 1.10 4.864E+04 / c7ket24xx1 = ch2o+dc5h10cho+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / c7ket24xy1 = ic4h9coch3+hco+oh 9.500E+15 0.00 4.154E+04 rev / 0.000E+00 0.00 0.000E+00 / c7ket24xz = ic3h7cho+ch3chcho+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / c7ket24xy2 = ch3coch3+ic3h6cho+oh 9.500E+15 0.00 4.154E+04 rev / 0.000E+00 0.00 0.000E+00 / c7ket24xx2 = ch2o+c5h10cho5-2+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / c7ket24zx = ch2o+ic3h7coc2h4s+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / c7ket24zy = ch3coch3+ic3h7co+oh 9.500E+15 0.00 4.154E+04 rev / 0.000E+00 0.00 0.000E+00 / x-x1c7h14o+oh = dc6h12+hco+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / x-y1c7h14o+oh = ic3h5cho+ic3h7+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / x-zc7h14o+oh = cc6h12+hco+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / x-y2c7h14o+oh = ic4h8+ch3chcho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / x-x2c7h14o+oh = c3h6+ic3h6cho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / y-yc7h14o+oh = ch3coch3+ic4h7+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / y-zc7h14o+oh = ic3h5cho+ic3h7+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / x-x1c7h14o+oh = ch2o+ic6h11+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / x-y1c7h14o+oh = ic4h8+ch3coch2+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / x-zc7h14o+oh = c3h6+ic3h7co+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / x-y2c7h14o+oh = ch3coch3+ic4h7+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / x-x2c7h14o+oh = ch2o+ic6h11+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ! specifying c4h7 y-yc7h14o+oh = ch3coch3+c4h71-4+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / y-zc7h14o+oh = ic3h6co+ic3h7+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / x-x1c7h14o+ho2 = dc6h12+hco+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / x-y1c7h14o+ho2 = ic3h5cho+ic3h7+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / x-zc7h14o+ho2 = cc6h12+hco+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / x-y2c7h14o+ho2 = ic4h8+ch3chcho+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / x-x2c7h14o+ho2 = c3h6+ic3h6cho+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / y-yc7h14o+ho2 = ch3coch3+ic4h7+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / y-zc7h14o+ho2 = ic3h5cho+ic3h7+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / x-x1c7h14o+ho2 = ch2o+ic6h11+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / x-y1c7h14o+ho2 = ic4h8+ch3coch2+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / x-zc7h14o+ho2 = c3h6+ic3h7co+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / x-y2c7h14o+ho2 = ch3coch3+ic4h7+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / x-x2c7h14o+ho2 = ch2o+ic6h11+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ! specifying c4h7 y-yc7h14o+ho2 = ch3coch3+c4h71-4+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / y-zc7h14o+ho2 = ic3h6co+ic3h7+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / c7h162-4+o2cho = xc7h15+ho2cho 3.360E+13 0.00 2.044E+04 rev / 2.293E+03 2.30 3.057E+03 / c7h162-4+o2cho = yc7h15+ho2cho 5.600E+12 0.00 1.601E+04 rev / 9.781E+00 2.82 3.173E+03 / c7h162-4+o2cho = zc7h15+ho2cho 5.600E+12 0.00 1.769E+04 rev / 2.592E+01 2.64 2.829E+03 / xc7h15+ho2 = xc7h15o+oh 7.000E+12 0.00 -1.000E+03 rev / 5.433E+15 -0.70 2.687E+04 / yc7h15+ho2 = yc7h15o+oh 7.000E+12 0.00 -1.000E+03 rev / 1.541E+19 -1.55 2.922E+04 / zc7h15+ho2 = zc7h15o+oh 7.000E+12 0.00 -1.000E+03 rev / 4.965E+18 -1.40 2.892E+04 / xc7h15+ch3o2 = xc7h15o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 5.307E+17 -1.28 3.163E+04 / yc7h15+ch3o2 = yc7h15o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.505E+21 -2.13 3.398E+04 / zc7h15+ch3o2 = zc7h15o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 4.850E+20 -1.98 3.369E+04 / neoc7h16 = nc7h15+h 4.382E+19 -1.00 1.032E+05 rev / 3.610E+13 0.00 0.000E+00 / neoc7h16 = oc7h15+h 2.263E+20 -1.34 1.006E+05 rev / 3.610E+13 0.00 0.000E+00 / neoc7h16 = pc7h15+h 2.263E+20 -1.34 1.006E+05 rev / 3.610E+13 0.00 0.000E+00 / neoc7h16 = qc7h15+h 1.463E+19 -1.00 1.032E+05 rev / 3.610E+13 0.00 0.000E+00 / neoc7h16 = bc6h13+ch3 1.783E+23 -1.88 8.504E+04 rev / 4.000E+12 0.00 -5.960E+02 / neoc7h16 = hc6h13+ch3 6.559E+18 -0.85 8.648E+04 rev / 4.000E+12 0.00 -5.960E+02 / neoc7h16 = neoc5h11+c2h5 1.290E+23 -1.88 8.751E+04 rev / 4.000E+12 0.00 -5.960E+02 / neoc7h16 = tc4h9+nc3h7 2.203E+27 -2.91 8.665E+04 rev / 4.000E+12 0.00 -5.960E+02 / neoc7h16+h = nc7h15+h2 9.788E+05 2.77 8.147E+03 rev / 1.521E+04 2.76 1.243E+04 / neoc7h16+h = oc7h15+h2 1.300E+06 2.40 4.471E+03 rev / 3.911E+03 2.74 1.126E+04 / neoc7h16+h = pc7h15+h2 1.300E+06 2.40 4.471E+03 rev / 3.911E+03 2.74 1.126E+04 / neoc7h16+h = qc7h15+h2 9.400E+04 2.75 6.280E+03 rev / 4.375E+03 2.75 1.056E+04 / neoc7h16+ch3 = nc7h15+ch4 1.356E+00 3.65 7.154E+03 rev / 5.504E-01 3.65 1.192E+04 / neoc7h16+ch3 = oc7h15+ch4 8.400E+04 2.13 7.574E+03 rev / 6.601E+03 2.47 1.485E+04 / neoc7h16+ch3 = pc7h15+ch4 8.400E+04 2.13 7.574E+03 rev / 6.601E+03 2.47 1.485E+04 / neoc7h16+ch3 = qc7h15+ch4 4.520E-01 3.65 7.154E+03 rev / 5.496E-01 3.65 1.192E+04 / neoc7h16+c2h5 = nc7h15+c2h6 1.500E+11 0.00 1.340E+04 rev / 3.200E+11 0.00 1.230E+04 / neoc7h16+c2h5 = oc7h15+c2h6 5.000E+10 0.00 1.040E+04 rev / 1.000E+11 0.00 1.290E+04 / neoc7h16+c2h5 = pc7h15+c2h6 5.000E+10 0.00 1.040E+04 rev / 1.000E+11 0.00 1.290E+04 / neoc7h16+c2h5 = qc7h15+c2h6 5.000E+10 0.00 1.340E+04 rev / 3.200E+11 0.00 1.230E+04 / neoc7h16+nc7h15 = oc7h15+neoc7h16 5.000E+10 0.00 1.040E+04 rev / 2.250E+11 0.00 1.230E+04 / neoc7h16+nc7h15 = pc7h15+neoc7h16 5.000E+10 0.00 1.040E+04 rev / 2.250E+11 0.00 1.230E+04 / neoc7h16+nc7h15 = qc7h15+neoc7h16 7.500E+10 0.00 1.230E+04 rev / 2.250E+11 0.00 1.230E+04 / neoc7h16+oc7h15 = pc7h15+neoc7h16 5.000E+10 0.00 1.040E+04 rev / 5.000E+10 0.00 1.040E+04 / neoc7h16+oc7h15 = qc7h15+neoc7h16 7.500E+10 0.00 1.230E+04 rev / 5.000E+10 0.00 1.040E+04 / neoc7h16+pc7h15 = qc7h15+neoc7h16 7.500E+10 0.00 1.230E+04 rev / 5.000E+10 0.00 1.040E+04 / neoc7h16+o = nc7h15+oh 4.046E+07 2.03 5.136E+03 rev / 2.761E+05 2.03 7.322E+03 / neoc7h16+o = oc7h15+oh 5.946E+05 2.44 2.846E+03 rev / 7.856E+02 2.78 7.544E+03 / neoc7h16+o = pc7h15+oh 5.946E+05 2.44 2.846E+03 rev / 7.856E+02 2.78 7.544E+03 / neoc7h16+o = qc7h15+oh 1.046E+06 2.42 4.766E+03 rev / 2.138E+04 2.42 6.952E+03 / neoc7h16+oh = nc7h15+h2o 2.372E+07 1.80 2.981E+02 rev / 1.596E+06 1.80 1.973E+04 / neoc7h16+oh = oc7h15+h2o 4.680E+07 1.61 -3.500E+01 rev / 6.095E+05 1.95 2.191E+04 / neoc7h16+oh = pc7h15+h2o 4.680E+07 1.61 -3.500E+01 rev / 6.095E+05 1.95 2.191E+04 / neoc7h16+oh = qc7h15+h2o 5.270E+09 0.97 1.586E+03 rev / 1.062E+09 0.97 2.102E+04 / neoc7h16+ho2 = nc7h15+h2o2 2.520E+13 0.00 2.044E+04 rev / 1.006E+13 -0.33 8.416E+03 / neoc7h16+ho2 = oc7h15+h2o2 5.600E+12 0.00 1.769E+04 rev / 4.330E+11 0.01 8.175E+03 / neoc7h16+ho2 = pc7h15+h2o2 5.600E+12 0.00 1.769E+04 rev / 4.330E+11 0.01 8.175E+03 / neoc7h16+ho2 = qc7h15+h2o2 8.400E+12 0.00 2.044E+04 rev / 1.005E+13 -0.33 8.416E+03 / neoc7h16+ch3o = nc7h15+ch3oh 4.800E+11 0.00 7.000E+03 rev / 1.200E+10 0.00 9.200E+03 / neoc7h16+ch3o = oc7h15+ch3oh 1.100E+11 0.00 5.000E+03 rev / 8.900E+09 0.00 7.200E+03 / neoc7h16+ch3o = pc7h15+ch3oh 1.100E+11 0.00 5.000E+03 rev / 8.900E+09 0.00 7.200E+03 / neoc7h16+ch3o = qc7h15+ch3oh 1.600E+11 0.00 7.000E+03 rev / 1.200E+10 0.00 9.200E+03 / neoc7h16+o2 = nc7h15+ho2 6.300E+13 0.00 5.281E+04 rev / 1.778E+10 0.32 -3.960E+02 / neoc7h16+o2 = oc7h15+ho2 1.400E+13 0.00 5.016E+04 rev / 7.651E+08 0.67 -5.340E+02 / neoc7h16+o2 = pc7h15+ho2 1.400E+13 0.00 5.016E+04 rev / 7.651E+08 0.67 -5.340E+02 / neoc7h16+o2 = qc7h15+ho2 2.100E+13 0.00 5.281E+04 rev / 1.776E+10 0.32 -3.960E+02 / neoc7h16+c2h3 = nc7h15+c2h4 1.500E+12 0.00 1.800E+04 rev / 2.600E+12 0.00 2.540E+04 / neoc7h16+c2h3 = oc7h15+c2h4 4.000E+11 0.00 1.680E+04 rev / 2.000E+12 0.00 2.420E+04 / neoc7h16+c2h3 = pc7h15+c2h4 4.000E+11 0.00 1.680E+04 rev / 2.000E+12 0.00 2.420E+04 / neoc7h16+c2h3 = qc7h15+c2h4 5.000E+11 0.00 1.800E+04 rev / 2.600E+12 0.00 2.540E+04 / neoc7h16+ch3o2 = nc7h15+ch3o2h 2.520E+13 0.00 2.044E+04 rev / 2.095E+13 -0.51 5.396E+03 / neoc7h16+ch3o2 = oc7h15+ch3o2h 5.600E+12 0.00 1.769E+04 rev / 9.016E+11 -0.16 5.155E+03 / neoc7h16+ch3o2 = pc7h15+ch3o2h 5.600E+12 0.00 1.769E+04 rev / 9.016E+11 -0.16 5.155E+03 / neoc7h16+ch3o2 = qc7h15+ch3o2h 8.400E+12 0.00 2.044E+04 rev / 2.092E+13 -0.51 5.396E+03 / neoc7h16+nc7h15o2 = nc7h15+nc7h15o2h 2.520E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / neoc7h16+oc7h15o2 = nc7h15+oc7h15o2h 2.520E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / neoc7h16+pc7h15o2 = nc7h15+pc7h15o2h 2.520E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / neoc7h16+qc7h15o2 = nc7h15+qc7h15o2h 2.520E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / neoc7h16+nc7h15o2 = oc7h15+nc7h15o2h 5.600E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / neoc7h16+oc7h15o2 = oc7h15+oc7h15o2h 5.600E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / neoc7h16+pc7h15o2 = oc7h15+pc7h15o2h 5.600E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / neoc7h16+qc7h15o2 = oc7h15+qc7h15o2h 5.600E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / neoc7h16+nc7h15o2 = pc7h15+nc7h15o2h 5.600E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / neoc7h16+oc7h15o2 = pc7h15+oc7h15o2h 5.600E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / neoc7h16+pc7h15o2 = pc7h15+pc7h15o2h 5.600E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / neoc7h16+qc7h15o2 = pc7h15+qc7h15o2h 5.600E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / neoc7h16+nc7h15o2 = qc7h15+nc7h15o2h 8.400E+12 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / neoc7h16+oc7h15o2 = qc7h15+oc7h15o2h 8.400E+12 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / neoc7h16+pc7h15o2 = qc7h15+pc7h15o2h 8.400E+12 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / neoc7h16+qc7h15o2 = qc7h15+qc7h15o2h 8.400E+12 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / nc7h15 = ic4h8+nc3h7 5.374E+21 -2.32 3.278E+04 rev / 1.500E+11 0.00 1.060E+04 / nc7h15 = ac6h12+ch3 4.688E+17 -1.25 3.148E+04 rev / 1.500E+11 0.00 1.060E+04 / oc7h15 = bc6h12+ch3 1.858E+17 -1.08 3.112E+04 rev / 1.500E+11 0.00 1.060E+04 / oc7h15 = neoc6h12+ch3 8.900E+13 -0.42 2.970E+04 rev / 1.500E+11 0.00 7.200E+03 / oc7h15 = oc7h14+h 7.239E+15 -0.72 3.820E+04 rev / 2.600E+13 0.00 2.500E+03 / pc7h15 = tc4h9+c3h6 3.515E+21 -2.20 2.812E+04 rev / 1.500E+11 0.00 7.200E+03 / pc7h15 = pc7h14+h 3.320E+15 -0.54 3.875E+04 rev / 2.600E+13 0.00 1.200E+03 / pc7h15 = oc7h14+h 2.784E+15 -0.72 3.820E+04 rev / 1.000E+13 0.00 2.500E+03 / qc7h15 = c2h4+neoc5h11 8.713E+18 -1.68 2.989E+04 rev / 3.300E+11 0.00 7.200E+03 / qc7h15 = pc7h14+h 5.137E+16 -0.89 3.754E+04 rev / 2.600E+13 0.00 2.500E+03 / oc7h15+o2 = oc7h14+ho2 3.000E-29 0.00 3.000E+03 rev / 2.000E-29 0.00 1.750E+04 / pc7h15+o2 = oc7h14+ho2 3.000E-29 0.00 3.000E+03 rev / 2.000E-29 0.00 1.750E+04 / pc7h15+o2 = pc7h14+ho2 4.500E-29 0.00 5.020E+03 rev / 2.000E-29 0.00 1.750E+04 / qc7h15+o2 = pc7h14+ho2 3.000E-29 0.00 3.000E+03 rev / 2.000E-29 0.00 1.750E+04 / nc7h15 = pc7h15 2.000E+11 0.00 1.810E+04 rev / 9.000E+11 0.00 2.110E+04 / nc7h15 = qc7h15 3.000E+11 0.00 1.410E+04 rev / 9.000E+11 0.00 1.410E+04 / pc7h14+h = pc7h13+h2 1.000E+12 0.00 3.900E+03 rev / 1.000E+12 0.00 1.400E+04 / oc7h14+h = pc7h13+h2 1.000E+12 0.00 3.900E+03 rev / 1.000E+12 0.00 1.400E+04 / pc7h14+ch3 = pc7h13+ch4 2.000E+11 0.00 7.300E+03 rev / 6.000E+11 0.00 1.790E+04 / oc7h14+ch3 = pc7h13+ch4 2.000E+11 0.00 7.300E+03 rev / 6.000E+11 0.00 1.790E+04 / oc7h14+oh = pc7h13+h2o 1.000E+12 0.00 1.230E+03 rev / 1.000E+10 0.00 2.000E+04 / pc7h14+oh = pc7h13+h2o 1.000E+12 0.00 1.230E+03 rev / 1.000E+10 0.00 2.000E+04 / oc7h14+o = pc7h13+oh 1.000E+12 0.00 4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / pc7h14+o = pc7h13+oh 1.000E+12 0.00 4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / oc7h14+oh = c2h5cho+tc4h9 2.000E+10 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / oc7h14+oh = neoc5h11+ch3cho 2.000E+10 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / pc7h14+oh = neoc5h11+ch3cho 2.000E+10 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / pc7h14+oh = ch2o+hc6h13 2.000E+10 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / oc7h14+o = tc4h9+hco+c2h4 2.000E+10 0.00 -1.050E+03 rev / 0.000E+00 0.00 0.000E+00 / pc7h14+o = ch2o+neoc6h12 2.000E+10 0.00 -1.050E+03 rev / 0.000E+00 0.00 0.000E+00 / pc7h13 = tc4h9+c3h4-a 1.000E+13 0.00 4.500E+04 rev / 1.000E+13 0.00 9.600E+03 / pc7h14 = tc4h9+c3h5-a 5.449E+27 -3.42 7.365E+04 rev / 7.220E+14 -0.75 -1.310E+02 / oc7h14 = ic6h11+ch3 5.781E+20 -1.58 7.130E+04 rev / 1.020E+14 -0.32 -1.310E+02 / nc7h15o2 = nc7h15+o2 1.485E+20 -1.71 3.579E+04 rev / 1.240E+12 0.00 0.000E+00 / oc7h15o2 = oc7h15+o2 2.759E+22 -2.39 3.811E+04 rev / 1.250E+12 0.00 0.000E+00 / pc7h15o2 = pc7h15+o2 2.759E+22 -2.39 3.811E+04 rev / 1.250E+12 0.00 0.000E+00 / qc7h15o2 = qc7h15+o2 5.411E+20 -1.71 3.579E+04 rev / 4.520E+12 0.00 0.000E+00 / nc7h15+nc7h15o2 = nc7h15o+nc7h15o 7.000E+12 0.00 -1.000E+03 rev / 9.743E+13 -0.21 2.943E+04 / nc7h15+oc7h15o2 = nc7h15o+oc7h15o 7.000E+12 0.00 -1.000E+03 rev / 4.876E+13 -0.12 2.903E+04 / nc7h15+pc7h15o2 = nc7h15o+pc7h15o 7.000E+12 0.00 -1.000E+03 rev / 4.876E+13 -0.12 2.903E+04 / nc7h15+qc7h15o2 = nc7h15o+qc7h15o 7.000E+12 0.00 -1.000E+03 rev / 9.741E+13 -0.21 2.943E+04 / oc7h15+nc7h15o2 = oc7h15o+nc7h15o 7.000E+12 0.00 -1.000E+03 rev / 8.991E+15 -0.79 3.135E+04 / oc7h15+oc7h15o2 = oc7h15o+oc7h15o 7.000E+12 0.00 -1.000E+03 rev / 4.500E+15 -0.70 3.095E+04 / oc7h15+pc7h15o2 = oc7h15o+pc7h15o 7.000E+12 0.00 -1.000E+03 rev / 4.500E+15 -0.70 3.095E+04 / oc7h15+qc7h15o2 = oc7h15o+qc7h15o 7.000E+12 0.00 -1.000E+03 rev / 8.989E+15 -0.79 3.135E+04 / pc7h15+nc7h15o2 = pc7h15o+nc7h15o 7.000E+12 0.00 -1.000E+03 rev / 8.991E+15 -0.79 3.135E+04 / pc7h15+oc7h15o2 = pc7h15o+oc7h15o 7.000E+12 0.00 -1.000E+03 rev / 4.500E+15 -0.70 3.095E+04 / pc7h15+pc7h15o2 = pc7h15o+pc7h15o 7.000E+12 0.00 -1.000E+03 rev / 4.500E+15 -0.70 3.095E+04 / pc7h15+qc7h15o2 = pc7h15o+qc7h15o 7.000E+12 0.00 -1.000E+03 rev / 8.989E+15 -0.79 3.135E+04 / qc7h15+nc7h15o2 = qc7h15o+nc7h15o 7.000E+12 0.00 -1.000E+03 rev / 9.739E+13 -0.21 2.943E+04 / qc7h15+oc7h15o2 = qc7h15o+oc7h15o 7.000E+12 0.00 -1.000E+03 rev / 4.874E+13 -0.12 2.903E+04 / qc7h15+pc7h15o2 = qc7h15o+pc7h15o 7.000E+12 0.00 -1.000E+03 rev / 4.874E+13 -0.12 2.903E+04 / qc7h15+qc7h15o2 = qc7h15o+qc7h15o 7.000E+12 0.00 -1.000E+03 rev / 9.736E+13 -0.21 2.943E+04 / nc7h15o2+ho2 = nc7h15o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 4.970E+13 -0.83 3.447E+04 / oc7h15o2+ho2 = oc7h15o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 6.015E+13 -0.85 3.450E+04 / pc7h15o2+ho2 = pc7h15o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 6.015E+13 -0.85 3.450E+04 / qc7h15o2+ho2 = qc7h15o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 4.972E+13 -0.83 3.447E+04 / nc7h15o2+h2o2 = nc7h15o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / oc7h15o2+h2o2 = oc7h15o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / pc7h15o2+h2o2 = pc7h15o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / qc7h15o2+h2o2 = qc7h15o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / nc7h15o2+ch3o2 = nc7h15o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / oc7h15o2+ch3o2 = oc7h15o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / pc7h15o2+ch3o2 = pc7h15o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / qc7h15o2+ch3o2 = qc7h15o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / nc7h15o2+nc7h15o2 = o2+nc7h15o+nc7h15o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / nc7h15o2+oc7h15o2 = o2+nc7h15o+oc7h15o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / nc7h15o2+pc7h15o2 = o2+nc7h15o+pc7h15o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / nc7h15o2+qc7h15o2 = o2+nc7h15o+qc7h15o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / oc7h15o2+oc7h15o2 = o2+oc7h15o+oc7h15o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / oc7h15o2+pc7h15o2 = o2+oc7h15o+pc7h15o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / oc7h15o2+qc7h15o2 = o2+oc7h15o+qc7h15o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / pc7h15o2+pc7h15o2 = o2+pc7h15o+pc7h15o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / pc7h15o2+qc7h15o2 = o2+pc7h15o+qc7h15o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / qc7h15o2+qc7h15o2 = o2+qc7h15o+qc7h15o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / nc7h15o2h = nc7h15o+oh 1.260E+16 0.00 4.250E+04 rev / 1.129E+08 1.75 -3.265E+03 / oc7h15o2h = oc7h15o+oh 9.450E+15 0.00 4.160E+04 rev / 3.502E+07 1.87 -4.595E+03 / pc7h15o2h = pc7h15o+oh 9.450E+15 0.00 4.160E+04 rev / 3.502E+07 1.87 -4.595E+03 / qc7h15o2h = qc7h15o+oh 1.260E+16 0.00 4.250E+04 rev / 1.128E+08 1.75 -3.265E+03 / nc7h15o = ch2o+bc6h13 1.841E+21 -2.35 1.859E+04 rev / 5.000E+10 0.00 1.190E+04 / oc7h15o = c2h5cho+tc4h9 3.700E+26 -3.64 2.014E+04 rev / 6.250E+10 0.00 1.290E+04 / pc7h15o = ch3cho+neoc5h11 2.849E+22 -2.69 2.172E+04 rev / 5.000E+10 0.00 1.290E+04 / qc7h15o = ch2o+hc6h13 2.028E+17 -1.32 2.003E+04 rev / 5.000E+10 0.00 1.190E+04 / nc7h15o2 = nc7h14ooh-n2 7.500E+10 0.00 2.440E+04 rev / 1.828E+11 -0.51 8.940E+03 / nc7h15o2 = nc7h14ooh-o 2.500E+10 0.00 2.085E+04 rev / 2.335E+09 -0.09 7.830E+03 / nc7h15o2 = nc7h14ooh-p 3.125E+09 0.00 1.905E+04 rev / 2.918E+08 -0.09 6.030E+03 / nc7h15o2 = nc7h14ooh-q 5.860E+08 0.00 2.555E+04 rev / 1.428E+09 -0.51 1.009E+04 / oc7h15o2 = oc7h14ooh-n 1.125E+11 0.00 2.440E+04 rev / 1.047E+11 -0.53 8.960E+03 / oc7h15o2 = oc7h14ooh-p 2.000E+11 0.00 2.685E+04 rev / 1.455E+10 -0.06 1.380E+04 / oc7h15o2 = oc7h14ooh-q 3.750E+10 0.00 2.440E+04 rev / 1.046E+11 -0.53 8.960E+03 / pc7h15o2 = pc7h14ooh-n 1.406E+10 0.00 2.235E+04 rev / 1.309E+10 -0.53 6.910E+03 / pc7h15o2 = pc7h14ooh-o 2.000E+11 0.00 2.685E+04 rev / 1.455E+10 -0.06 1.380E+04 / pc7h15o2 = pc7h14ooh-q 3.000E+11 0.00 2.940E+04 rev / 8.366E+11 -0.53 1.396E+04 / qc7h15o2 = qc7h14ooh-n 1.758E+09 0.00 2.555E+04 rev / 1.430E+09 -0.51 1.009E+04 / qc7h15o2 = qc7h14ooh-o 2.500E+10 0.00 2.085E+04 rev / 2.334E+09 -0.09 7.830E+03 / qc7h15o2 = qc7h14ooh-p 2.000E+11 0.00 2.685E+04 rev / 1.868E+10 -0.09 1.383E+04 / nc7h14ooh-n2 = n-nc7h14o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7h14ooh-o = n-oc7h14o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7h14ooh-p = n-pc7h14o+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / nc7h14ooh-q = n-qc7h14o+oh 1.172E+09 0.00 1.800E+03 rev / 0.000E+00 0.00 0.000E+00 / oc7h14ooh-n = n-oc7h14o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / oc7h14ooh-p = o-pc7h14o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / oc7h14ooh-q = o-qc7h14o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / pc7h14ooh-n = n-pc7h14o+oh 9.375E+09 0.00 6.000E+03 rev / 0.000E+00 0.00 0.000E+00 / pc7h14ooh-o = o-pc7h14o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / pc7h14ooh-q = p-qc7h14o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / qc7h14ooh-n = n-qc7h14o+oh 1.172E+09 0.00 1.800E+03 rev / 0.000E+00 0.00 0.000E+00 / qc7h14ooh-o = o-qc7h14o+oh 7.500E+10 0.00 1.525E+04 rev / 0.000E+00 0.00 0.000E+00 / qc7h14ooh-p = p-qc7h14o+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / oc7h14ooh-p = oc7h14+ho2 1.636E+20 -2.49 2.420E+04 rev / 1.253E+11 0.00 1.340E+04 / pc7h14ooh-o = oc7h14+ho2 1.636E+20 -2.49 2.420E+04 rev / 1.253E+11 0.00 1.340E+04 / pc7h14ooh-q = pc7h14+ho2 9.993E+21 -2.78 2.362E+04 rev / 4.355E+11 0.00 1.336E+04 / qc7h14ooh-p = pc7h14+ho2 2.807E+19 -2.02 2.121E+04 rev / 4.355E+11 0.00 1.336E+04 / nc7h14ooh-n2 = oh+ch2o+ac6h12 5.000E+13 0.00 2.550E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7h14ooh-o = oh+ch2o+bc6h12 5.000E+13 0.00 2.550E+04 rev / 0.000E+00 0.00 0.000E+00 / oc7h14ooh-n = oh+c2h5cho+ic4h8 5.000E+13 0.00 2.550E+04 rev / 0.000E+00 0.00 0.000E+00 / oc7h14ooh-q = oh+tc4h9cho+c2h4 5.000E+13 0.00 2.550E+04 rev / 0.000E+00 0.00 0.000E+00 / qc7h14ooh-o = oh+ch2o+neoc6h12 5.000E+13 0.00 2.550E+04 rev / 0.000E+00 0.00 0.000E+00 / nc7h14ooh-n2o2 = nc7h14ooh-n2+o2 9.198E+19 -1.65 3.572E+04 rev / 1.240E+12 0.00 0.000E+00 / nc7h14ooh-oo2 = nc7h14ooh-o+o2 2.803E+22 -2.34 3.806E+04 rev / 1.750E+12 0.00 0.000E+00 / nc7h14ooh-po2 = nc7h14ooh-p+o2 2.803E+22 -2.34 3.806E+04 rev / 1.750E+12 0.00 0.000E+00 / nc7h14ooh-qo2 = nc7h14ooh-q+o2 3.353E+20 -1.65 3.572E+04 rev / 4.520E+12 0.00 0.000E+00 / oc7h14ooh-no2 = oc7h14ooh-n+o2 5.582E+19 -1.58 3.565E+04 rev / 1.240E+12 0.00 0.000E+00 / oc7h14ooh-po2 = oc7h14ooh-p+o2 2.100E+22 -2.30 3.802E+04 rev / 1.750E+12 0.00 0.000E+00 / oc7h14ooh-qo2 = oc7h14ooh-q+o2 2.034E+20 -1.58 3.565E+04 rev / 4.520E+12 0.00 0.000E+00 / pc7h14ooh-no2 = pc7h14ooh-n+o2 5.582E+19 -1.58 3.565E+04 rev / 1.240E+12 0.00 0.000E+00 / pc7h14ooh-oo2 = pc7h14ooh-o+o2 2.100E+22 -2.30 3.802E+04 rev / 1.750E+12 0.00 0.000E+00 / pc7h14ooh-qo2 = pc7h14ooh-q+o2 2.034E+20 -1.58 3.565E+04 rev / 4.520E+12 0.00 0.000E+00 / qc7h14ooh-no2 = qc7h14ooh-n+o2 3.353E+20 -1.65 3.572E+04 rev / 4.520E+12 0.00 0.000E+00 / qc7h14ooh-oo2 = qc7h14ooh-o+o2 2.803E+22 -2.34 3.806E+04 rev / 1.750E+12 0.00 0.000E+00 / qc7h14ooh-po2 = qc7h14ooh-p+o2 2.803E+22 -2.34 3.806E+04 rev / 1.750E+12 0.00 0.000E+00 / nc7h14ooh-n2o2 = neoc7ketnn+oh 2.500E+10 0.00 2.140E+04 rev / 4.729E+03 1.27 4.370E+04 / nc7h14ooh-oo2 = neoc7ketno+oh 2.500E+10 0.00 2.140E+04 rev / 1.554E+04 1.20 4.376E+04 / nc7h14ooh-po2 = neoc7ketnp+oh 3.125E+09 0.00 1.935E+04 rev / 1.942E+03 1.20 4.171E+04 / nc7h14ooh-qo2 = neoc7ketnq+oh 3.906E+08 0.00 2.255E+04 rev / 1.473E+02 1.27 4.485E+04 / oc7h14ooh-no2 = neoc7keton+oh 1.250E+10 0.00 1.785E+04 rev / 4.493E+02 1.65 4.314E+04 / oc7h14ooh-po2 = neoc7ketop+oh 1.000E+11 0.00 2.385E+04 rev / 1.324E+04 1.44 4.834E+04 / oc7h14ooh-qo2 = neoc7ketoq+oh 1.250E+10 0.00 1.785E+04 rev / 4.496E+02 1.65 4.314E+04 / pc7h14ooh-no2 = neoc7ketpn+oh 1.563E+09 0.00 1.605E+04 rev / 4.029E+01 1.72 4.219E+04 / pc7h14ooh-oo2 = neoc7ketpo+oh 1.000E+11 0.00 2.385E+04 rev / 8.661E+03 1.53 4.914E+04 / pc7h14ooh-qo2 = neoc7ketpq+oh 1.000E+11 0.00 2.385E+04 rev / 1.188E+03 1.70 4.999E+04 / qc7h14ooh-no2 = neoc7ketqn+oh 3.906E+08 0.00 2.255E+04 rev / 9.121E+01 1.32 4.584E+04 / qc7h14ooh-oo2 = neoc7ketqo+oh 2.500E+10 0.00 2.140E+04 rev / 4.486E+03 1.36 4.465E+04 / qc7h14ooh-po2 = neoc7ketqp+oh 2.000E+11 0.00 2.640E+04 rev / 1.137E+05 1.18 4.887E+04 / neoc7ketnn = ch2o+c5h10cho2-2+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc7ketno = c2h5cho+tc3h6cho+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc7ketnp = ch3cho+tc4h8cho+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc7ketnq = ch2o+ic5h10cho-bd+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc7keton = ch2o+tc3h6coc2h5+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc7ketop = ch3cho+tc4h9co+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc7ketoq = ch2o+tc4h9coch2+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc7ketpn = ch2o+tc3h6ch2coch3+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc7ketpo = tc4h9cho+ch3co+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc7ketpq = ch2o+neoc5h11co+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc7ketqn = ch2o+bc5h10cho+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc7ketqo = tc4h9cho+ch2cho+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc7ketqp = neoc5h11cho+hco+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / n-nc7h14o+oh = ac6h12+hco+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / n-oc7h14o+oh = bc6h12+hco+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / n-pc7h14o+oh = c3h6+tc3h6cho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / n-qc7h14o+oh = c2h4+tc4h8cho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / o-pc7h14o+oh = ch3chco+tc4h9+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / o-qc7h14o+oh = neoc6h12+hco+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / p-qc7h14o+oh = c2h3cho+tc4h9+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / n-nc7h14o+oh = ic6h11+ch2o+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / n-oc7h14o+oh = ic4h8+c2h5co+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / n-pc7h14o+oh = ic4h8+ch3coch2+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / n-qc7h14o+oh = ic4h8+ch2ch2cho+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / o-pc7h14o+oh = tc4h9co+c2h4+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / o-qc7h14o+oh = c2h4+tc4h9co+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / p-qc7h14o+oh = ch2co+neoc5h11+h2o 2.500E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / n-nc7h14o+ho2 = ac6h12+hco+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / n-oc7h14o+ho2 = bc6h12+hco+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / n-pc7h14o+ho2 = c3h6+tc3h6cho+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / n-qc7h14o+ho2 = c2h4+tc4h8cho+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / o-pc7h14o+ho2 = ch3chco+tc4h9+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / o-qc7h14o+ho2 = neoc6h12+hco+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / p-qc7h14o+ho2 = c2h3cho+tc4h9+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / n-nc7h14o+ho2 = ic6h11+ch2o+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / n-oc7h14o+ho2 = ic4h8+c2h5co+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / n-pc7h14o+ho2 = ic4h8+ch3coch2+h2o2 5.000E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / neoc7h16+o2cho = nc7h15+ho2cho 5.000E+12 0.00 1.770E+04 rev / 5.743E+02 2.30 3.066E+03 / neoc7h16+o2cho = oc7h15+ho2cho 5.000E+12 0.00 1.770E+04 rev / 2.471E+01 2.64 2.829E+03 / neoc7h16+o2cho = pc7h15+ho2cho 5.000E+12 0.00 1.770E+04 rev / 2.471E+01 2.64 2.829E+03 / neoc7h16+o2cho = qc7h15+ho2cho 5.000E+12 0.00 1.770E+04 rev / 5.735E+02 2.30 3.066E+03 / nc7h15+ho2 = nc7h15o+oh 7.000E+12 0.00 -1.000E+03 rev / 2.133E+16 -0.79 2.677E+04 / oc7h15+ho2 = oc7h15o+oh 7.000E+12 0.00 -1.000E+03 rev / 1.968E+18 -1.37 2.868E+04 / pc7h15+ho2 = pc7h15o+oh 7.000E+12 0.00 -1.000E+03 rev / 1.968E+18 -1.37 2.868E+04 / qc7h15+ho2 = qc7h15o+oh 7.000E+12 0.00 -1.000E+03 rev / 2.132E+16 -0.79 2.677E+04 / nc7h15+ch3o2 = nc7h15o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 2.083E+18 -1.37 3.153E+04 / oc7h15+ch3o2 = oc7h15o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.922E+20 -1.95 3.345E+04 / pc7h15+ch3o2 = pc7h15o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.922E+20 -1.95 3.345E+04 / qc7h15+ch3o2 = qc7h15o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 2.082E+18 -1.37 3.153E+04 / ic8h18 = ac8h17+h 1.830E+55 -11.43 1.225E+05 rev / 1.465E+49 -10.43 1.936E+04 / ic8h18 = bc8h17+h 1.820E+55 -11.55 1.198E+05 rev / 2.538E+48 -10.19 1.913E+04 / ic8h18 = cc8h17+h 3.560E+54 -11.38 1.158E+05 rev / 1.429E+47 -9.80 1.846E+04 / ic8h18 = dc8h17+h 3.760E+54 -11.36 1.217E+05 rev / 9.015E+48 -10.36 1.931E+04 / ic8h18 = yc7h15+ch3 7.510E+48 -9.38 9.633E+04 rev / 1.996E+38 -7.52 1.460E+04 / ic8h18 = pc7h15+ch3 1.180E+50 -9.82 9.864E+04 rev / 4.414E+41 -8.49 1.558E+04 / ic8h18 = tc4h9+ic4h9 1.940E+57 -11.84 9.898E+04 rev / 3.190E+41 -8.60 1.564E+04 / ic8h18 = neoc5h11+ic3h7 5.750E+49 -9.66 9.804E+04 rev / 1.735E+41 -8.48 1.544E+04 / ic8h18+h = ac8h17+h2 7.341E+05 2.77 8.147E+03 rev / 1.108E+04 2.77 1.242E+04 / ic8h18+h = bc8h17+h2 5.736E+05 2.49 4.124E+03 rev / 1.509E+03 2.85 1.089E+04 / ic8h18+h = cc8h17+h2 6.020E+05 2.40 2.583E+03 rev / 4.557E+02 2.98 1.265E+04 / ic8h18+h = dc8h17+h2 1.880E+05 2.75 6.280E+03 rev / 8.500E+03 2.75 1.136E+04 / ic8h18+o = ac8h17+oh 8.550E+03 3.05 3.123E+03 rev / 5.669E+01 3.05 5.305E+03 / ic8h18+o = bc8h17+oh 4.770E+04 2.71 2.106E+03 rev / 5.510E+01 3.07 6.781E+03 / ic8h18+o = cc8h17+oh 3.830E+05 2.41 1.140E+03 rev / 1.273E+02 2.99 9.115E+03 / ic8h18+o = dc8h17+oh 2.853E+05 2.50 3.645E+03 rev / 5.666E+03 2.50 6.627E+03 / ic8h18+oh = ac8h17+h2o 2.630E+07 1.80 2.782E+02 rev / 1.719E+06 1.80 1.971E+04 / ic8h18+oh = bc8h17+h2o 9.000E+05 2.00 -1.133E+03 rev / 1.025E+04 2.36 2.079E+04 / ic8h18+oh = cc8h17+h2o 1.700E+06 1.90 -1.451E+03 rev / 5.572E+03 2.48 2.377E+04 / ic8h18+oh = dc8h17+h2o 1.780E+07 1.80 1.431E+03 rev / 3.485E+06 1.80 2.166E+04 / ic8h18+ch3 = ac8h17+ch4 4.257E-14 8.06 4.154E+03 rev / 1.679E-14 8.06 8.911E+03 / ic8h18+ch3 = bc8h17+ch4 2.705E+04 2.26 7.287E+03 rev / 1.859E+03 2.62 1.454E+04 / ic8h18+ch3 = cc8h17+ch4 6.010E-10 6.36 8.9300E+02 rev / 1.189E-11 6.94 1.144E+04 / ic8h18+ch3 = dc8h17+ch4 1.470E-01 3.87 6.808E+03 rev / 1.736E-01 3.87 1.236E+04 / ic8h18+ho2 = ac8h17+h2o2 2.520E+13 0.00 2.044E+04 rev / 9.778E+12 -0.33 8.404E+03 / ic8h18+ho2 = bc8h17+h2o2 5.600E+12 0.00 1.769E+04 rev / 3.785E+11 0.03 8.148E+03 / ic8h18+ho2 = cc8h17+h2o2 2.800E+12 0.00 1.601E+04 rev / 5.448E+10 0.25 9.775E+03 / ic8h18+ho2 = dc8h17+h2o2 1.680E+13 0.00 2.044E+04 rev / 1.952E+13 -0.33 9.204E+03 / ic8h18+ch3o = ac8h17+ch3oh 4.740E+11 0.00 7.000E+03 rev / 1.200E+10 0.00 9.200E+03 / ic8h18+ch3o = bc8h17+ch3oh 1.095E+11 0.00 5.000E+03 rev / 8.900E+09 0.00 7.200E+03 / ic8h18+ch3o = cc8h17+ch3oh 1.900E+10 0.00 2.800E+03 rev / 1.000E+10 0.00 5.200E+03 / ic8h18+ch3o = dc8h17+ch3oh 3.200E+11 0.00 7.000E+03 rev / 1.200E+10 0.00 9.200E+03 / ic8h18+o2 = ac8h17+ho2 6.300E+13 0.00 5.076E+04 rev / 1.728E+10 0.33 -2.445E+03 / ic8h18+o2 = bc8h17+ho2 1.400E+13 0.00 4.821E+04 rev / 6.689E+08 0.69 -2.502E+03 / ic8h18+o2 = cc8h17+ho2 7.000E+12 0.00 4.606E+04 rev / 9.626E+07 0.91 -1.352E+03 / ic8h18+o2 = dc8h17+ho2 4.200E+13 0.00 5.076E+04 rev / 3.450E+10 0.33 -1.645E+03 / ic8h18+c2h5 = ac8h17+c2h6 1.500E+11 0.00 1.340E+04 rev / 3.200E+11 0.00 1.230E+04 / ic8h18+c2h5 = bc8h17+c2h6 5.000E+10 0.00 1.040E+04 rev / 1.000E+11 0.00 1.290E+04 / ic8h18+c2h5 = cc8h17+c2h6 1.000E+11 0.00 7.900E+03 rev / 3.000E+11 0.00 2.100E+04 / ic8h18+c2h5 = dc8h17+c2h6 1.000E+11 0.00 1.340E+04 rev / 3.200E+11 0.00 1.230E+04 / ic8h18+c2h3 = ac8h17+c2h4 1.500E+12 0.00 1.800E+04 rev / 2.570E+12 0.00 2.540E+04 / ic8h18+c2h3 = bc8h17+c2h4 4.000E+11 0.00 1.680E+04 rev / 2.000E+12 0.00 2.420E+04 / ic8h18+c2h3 = cc8h17+c2h4 2.000E+11 0.00 1.430E+04 rev / 2.500E+12 0.00 2.300E+04 / ic8h18+c2h3 = dc8h17+c2h4 1.000E+12 0.00 1.800E+04 rev / 2.570E+12 0.00 2.540E+04 / ac8h17 = xc7h14+ch3 3.617E+17 -1.27 2.970E+04 rev / 1.000E+11 0.00 1.270E+04 / ac8h17 = ic4h8+ic4h9 1.922E+22 -2.66 2.886E+04 rev / 5.000E+10 0.00 1.060E+04 / bc8h17 = yc7h14+ch3 1.153E+17 -1.09 2.984E+04 rev / 8.500E+10 0.00 1.295E+04 / bc8h17 = oc7h14+ch3 1.142E+15 -0.70 2.637E+04 rev / 1.100E+11 0.00 8.275E+03 / bc8h17 = ic8h16+h 6.408E+15 -0.76 3.706E+04 rev / 1.000E+13 0.00 2.500E+03 / bc8h17+o2 = ic8h16+ho2 1.500E-19 0.00 4.000E+03 rev / 2.000E-19 0.00 1.750E+04 / cc8h17 = ic4h8+tc4h9 3.784E+22 -2.66 3.236E+04 rev / 5.000E+10 0.00 1.260E+04 / cc8h17 = ic8h16+h 1.844E+15 -0.54 4.036E+04 rev / 1.000E+13 0.00 2.500E+03 / cc8h17 = jc8h16+h 8.637E+14 -0.36 3.990E+04 rev / 1.000E+13 0.00 2.500E+03 / cc8h17+o2 = ic8h16+ho2 3.000E-19 0.00 5.000E+03 rev / 2.000E-19 0.00 1.750E+04 / dc8h17 = pc7h14+ch3 8.184E+15 -0.88 2.845E+04 rev / 1.000E+11 0.00 1.020E+04 / dc8h17 = c3h6+neoc5h11 2.619E+19 -1.75 3.211E+04 rev / 5.000E+10 0.00 1.310E+04 / dc8h17 = jc8h16+h 5.159E+16 -0.94 3.491E+04 rev / 1.000E+13 0.00 2.500E+03 / dc8h17+o2 = jc8h16+ho2 1.500E-19 0.00 4.000E+03 rev / 2.000E-19 0.00 1.750E+04 / ic8h16+h = ic8h15+h2 3.700E+13 0.00 3.900E+03 rev / 7.441E+14 -0.61 2.151E+04 / jc8h16+h = ic8h15+h2 3.700E+13 0.00 3.900E+03 rev / 3.485E+14 -0.43 2.105E+04 / ic8h16+o = ic8h15+oh 3.700E+13 0.00 3.900E+03 rev / 3.268E+14 -0.61 1.942E+04 / jc8h16+o = ic8h15+oh 3.700E+13 0.00 3.900E+03 rev / 1.530E+14 -0.43 1.896E+04 / ic8h16+oh = ic8h15+h2o 3.700E+13 0.00 3.900E+03 rev / 3.222E+15 -0.61 3.667E+04 / jc8h16+oh = ic8h15+h2o 3.700E+13 0.00 3.900E+03 rev / 1.509E+15 -0.43 3.621E+04 / ic8h15 = ic4h8+ic4h7-i1 4.511E+24 -2.99 5.401E+04 rev / 1.000E+11 0.00 1.060E+04 / ic8h18+ch3o2 = ac8h17+ch3o2h 2.520E+13 0.00 2.044E+04 rev / 2.036E+13 -0.51 5.384E+03 / ic8h18+ch3o2 = bc8h17+ch3o2h 5.600E+12 0.00 1.769E+04 rev / 7.882E+11 -0.14 5.128E+03 / ic8h18+ch3o2 = cc8h17+ch3o2h 2.800E+12 0.00 1.601E+04 rev / 1.134E+11 0.08 6.755E+03 / ic8h18+ch3o2 = dc8h17+ch3o2h 1.680E+13 0.00 2.044E+04 rev / 4.065E+13 -0.51 6.184E+03 / ic8h18+ac8h17o2 = ac8h17+ac8h17o2h 1.814E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / ic8h18+bc8h17o2 = ac8h17+bc8h17o2h 1.814E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / ic8h18+cc8h17o2 = ac8h17+cc8h17o2h 1.814E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / ic8h18+dc8h17o2 = ac8h17+dc8h17o2h 1.814E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / ic8h18+ac8h17o2 = bc8h17+ac8h17o2h 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / ic8h18+bc8h17o2 = bc8h17+bc8h17o2h 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / ic8h18+cc8h17o2 = bc8h17+cc8h17o2h 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / ic8h18+dc8h17o2 = bc8h17+dc8h17o2h 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / ic8h18+ac8h17o2 = cc8h17+ac8h17o2h 2.000E+12 0.00 1.600E+04 rev / 1.440E+10 0.00 1.500E+04 / ic8h18+bc8h17o2 = cc8h17+bc8h17o2h 2.000E+12 0.00 1.600E+04 rev / 1.440E+10 0.00 1.500E+04 / ic8h18+cc8h17o2 = cc8h17+cc8h17o2h 2.000E+12 0.00 1.600E+04 rev / 1.440E+10 0.00 1.500E+04 / ic8h18+dc8h17o2 = cc8h17+dc8h17o2h 2.000E+12 0.00 1.600E+04 rev / 1.440E+10 0.00 1.500E+04 / ac8h17o2 = ac8h17+o2 3.465E+20 -1.65 3.572E+04 rev / 4.520E+12 0.00 0.000E+00 / bc8h17o2 = bc8h17+o2 1.046E+23 -2.32 3.884E+04 rev / 7.540E+12 0.00 0.000E+00 / cc8h17o2 = cc8h17+o2 3.620E+24 -2.56 3.601E+04 rev / 1.410E+13 0.00 0.000E+00 / dc8h17o2 = dc8h17+o2 3.465E+20 -1.65 3.492E+04 rev / 4.520E+12 0.00 0.000E+00 / ac8h17+ac8h17o2 = ac8h17o+ac8h17o 7.000E+12 0.00 -1.000E+03 rev / 6.479E+13 -0.16 2.936E+04 / ac8h17+bc8h17o2 = ac8h17o+bc8h17o 7.000E+12 0.00 -1.000E+03 rev / 4.991E+13 -0.12 2.823E+04 / ac8h17+cc8h17o2 = ac8h17o+cc8h17o 7.000E+12 0.00 -1.000E+03 rev / 4.354E+13 -0.16 3.017E+04 / ac8h17+dc8h17o2 = ac8h17o+dc8h17o 7.000E+12 0.00 -1.000E+03 rev / 3.252E+13 -0.16 2.936E+04 / bc8h17+ac8h17o2 = bc8h17o+ac8h17o 7.000E+12 0.00 -1.000E+03 rev / 9.035E+15 -0.79 3.135E+04 / bc8h17+bc8h17o2 = bc8h17o+bc8h17o 7.000E+12 0.00 -1.000E+03 rev / 6.960E+15 -0.76 3.022E+04 / bc8h17+cc8h17o2 = bc8h17o+cc8h17o 7.000E+12 0.00 -1.000E+03 rev / 6.071E+15 -0.80 3.216E+04 / bc8h17+dc8h17o2 = bc8h17o+dc8h17o 7.000E+12 0.00 -1.000E+03 rev / 4.535E+15 -0.79 3.135E+04 / cc8h17+ac8h17o2 = cc8h17o+ac8h17o 7.000E+12 0.00 -1.000E+03 rev / 1.458E+17 -1.07 3.046E+04 / cc8h17+bc8h17o2 = cc8h17o+bc8h17o 7.000E+12 0.00 -1.000E+03 rev / 1.123E+17 -1.04 2.933E+04 / cc8h17+cc8h17o2 = cc8h17o+cc8h17o 7.000E+12 0.00 -1.000E+03 rev / 9.797E+16 -1.08 3.127E+04 / cc8h17+dc8h17o2 = cc8h17o+dc8h17o 7.000E+12 0.00 -1.000E+03 rev / 7.317E+16 -1.07 3.046E+04 / dc8h17+ac8h17o2 = dc8h17o+ac8h17o 7.000E+12 0.00 -1.000E+03 rev / 3.252E+13 -0.16 2.856E+04 / dc8h17+bc8h17o2 = dc8h17o+bc8h17o 7.000E+12 0.00 -1.000E+03 rev / 2.505E+13 -0.12 2.743E+04 / dc8h17+cc8h17o2 = dc8h17o+cc8h17o 7.000E+12 0.00 -1.000E+03 rev / 2.185E+13 -0.16 2.937E+04 / dc8h17+dc8h17o2 = dc8h17o+dc8h17o 7.000E+12 0.00 -1.000E+03 rev / 1.632E+13 -0.16 2.856E+04 / ac8h17o2+ho2 = ac8h17o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 5.404E+13 -0.84 3.448E+04 / bc8h17o2+ho2 = bc8h17o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 4.977E+13 -0.83 3.447E+04 / cc8h17o2+ho2 = cc8h17o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 4.986E+13 -0.83 3.447E+04 / dc8h17o2+ho2 = dc8h17o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 5.406E+13 -0.84 3.448E+04 / h2o2+ac8h17o2 = ho2+ac8h17o2h 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / h2o2+bc8h17o2 = ho2+bc8h17o2h 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / h2o2+cc8h17o2 = ho2+cc8h17o2h 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / h2o2+dc8h17o2 = ho2+dc8h17o2h 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / ac8h17o2+ch3o2 = ac8h17o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / bc8h17o2+ch3o2 = bc8h17o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / cc8h17o2+ch3o2 = cc8h17o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / dc8h17o2+ch3o2 = dc8h17o+ch3o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ac8h17o2+ac8h17o2 = o2+ac8h17o+ac8h17o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ac8h17o2+bc8h17o2 = ac8h17o+bc8h17o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ac8h17o2+cc8h17o2 = ac8h17o+cc8h17o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ac8h17o2+dc8h17o2 = ac8h17o+dc8h17o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / bc8h17o2+bc8h17o2 = o2+bc8h17o+bc8h17o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / bc8h17o2+cc8h17o2 = bc8h17o+cc8h17o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / bc8h17o2+dc8h17o2 = bc8h17o+dc8h17o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / cc8h17o2+cc8h17o2 = o2+cc8h17o+cc8h17o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / cc8h17o2+dc8h17o2 = cc8h17o+dc8h17o+o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / dc8h17o2+dc8h17o2 = o2+dc8h17o+dc8h17o 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ac8h17o2h = ac8h17o+oh 1.260E+16 0.00 4.250E+04 rev / 1.058E+08 1.76 -3.275E+03 / bc8h17o2h = bc8h17o+oh 9.450E+15 0.00 4.160E+04 rev / 6.638E+07 1.78 -5.295E+03 / cc8h17o2h = cc8h17o+oh 7.500E+15 0.00 4.154E+04 rev / 4.588E+07 1.74 -3.415E+03 / dc8h17o2h = dc8h17o+oh 1.260E+16 0.00 4.250E+04 rev / 5.310E+07 1.76 -3.275E+03 / ac8h17o = yc7h15+ch2o 1.970E+21 -2.26 1.461E+04 rev / 1.000E+11 0.00 1.190E+04 / bc8h17o = tc4h9+ic3h7cho 4.579E+26 -3.61 1.557E+04 rev / 1.000E+11 0.00 1.190E+04 / cc8h17o = neoc5h11+ch3coch3 9.624E+19 -1.73 1.262E+04 rev / 1.000E+11 0.00 1.190E+04 / dc8h17o = pc7h15+ch2o 2.105E+19 -1.74 1.594E+04 rev / 1.000E+11 0.00 1.190E+04 / ac8h17o2 = ac8h16ooh-a 7.5e+10 0.00 2.440E+04 ! 6 mem primary 6 (1.25e+10) 0. 24400 HJC ic8 2002 ! ac8h17o2 = ac8h16ooh-a 2.250E+10 0.00 2.440E+04 ! rev / 5.849E+10 -0.52 9.750E+03 / ac8h17o2 = ac8h16ooh-b 2.5e+10 0.00 2.085E+04 ! 6 mem secondary 2(1.25e+10) 0. 20850 HJC ic8 2002 ! ac8h17o2 = ac8h16ooh-b 7.50E+9 0.00 2.085E+04 ! rev / 6.770E+08 -0.09 8.620E+03 / ac8h17o2 = ac8h16ooh-c 1.563e+9 0.00 1.705E+04 ! 7 mem tertiary 1(1.563e+9) 0. 17050 HJC ic8 2002 ! ac8h17o2 = ac8h16ooh-c 4.689E+08 0.00 1.705E+04 ! rev / 2.035E+07 0.06 6.690E+03 / ac8h17o2 = ac8h16ooh-d 1.17e+9 0.00 2.555E+04 ! 8 mem primary 6(1.953e+8) 0. 25550 HJC ic8 2002 ! ac8h17o2 = ac8h16ooh-d 3.516E+08 0.00 2.555E+04 ! rev / 9.139E+08 -0.52 1.090E+04 / bc8h17o2 = bc8h16ooh-a 1.13e+11 0.00 2.440E+04 ! 6 mem primary 9(1.25e+10) 0. 24400 HJC ic8 2002 ! bc8h17o2 = bc8h16ooh-a 3.375E+10 0.00 2.440E+04 ! rev / 2.646E+10 -0.50 8.940E+03 / bc8h17o2 = bc8h16ooh-c 1.0e+11 0.00 2.410E+04 ! 5 mem tertiary 1(1.0e+11) 0. 24100 HJC ic8 2002 ! bc8h17o2 = bc8h16ooh-c 3.000E+10 0.00 2.410E+04 ! rev / 2.344E+09 -0.02 1.301E+04 / bc8h17o2 = bc8h16ooh-d 7.5e+10 0.00 2.440E+04 ! 6 mem primary 6(1.25e+10) 0. 24400 HJC ic8 2002 ! bc8h17o2 = bc8h16ooh-d 2.250E+10 0.00 2.440E+04 ! rev / 5.283E+10 -0.50 8.940E+03 / cc8h17o2 = cc8h16ooh-a 1.41e+10 0.00 2.235E+04 ! 7 mem primary 9(1.563e+9) 0. 22350 HJC ic8 2002 ! cc8h17o2 = cc8h16ooh-a 4.218E+09 0.00 2.235E+04 ! rev / 3.393E+09 -0.51 6.890E+03 / cc8h17o2 = cc8h16ooh-b 2.0e+11 0.00 2.685E+04 ! 5 mem secondary 2(1.0e+11) 0. 26850 HJC ic8 2002 ! cc8h17o2 = cc8h16ooh-b 6.000E+10 0.00 2.685E+04 ! rev / 6.534E+09 -0.11 1.385E+04 / cc8h17o2 = cc8h16ooh-d 6.0e+11 0.00 2.940E+04 ! 5 mem primary 6(1.0e+11) 0. 29400 HJC ic8 2002 ! cc8h17o2 = cc8h16ooh-d 1.800E+11 0.00 2.940E+04 ! rev / 4.338E+11 -0.51 1.394E+04 / dc8h17o2 = dc8h16ooh-a 1.76e+9 0.00 2.555E+04 ! 8 mem primary 9(1.953e+8) 0. 25550 HJC ic8 2002 ! dc8h17o2 = dc8h16ooh-a 5.274E+08 0.00 2.555E+04 ! rev / 4.577E+08 -0.52 1.010E+04 / dc8h17o2 = dc8h16ooh-b 2.5e+10 0.00 2.085E+04 ! 6 mem secondary 2(1.25e+10) 0. 20850 HJC ic8 2002 ! dc8h17o2 = dc8h16ooh-b 7.500E+09 0.00 2.085E+04 ! rev / 6.770E+08 -0.09 7.820E+03 / dc8h17o2 = dc8h16ooh-c 1.0e+11 0.00 2.410E+04 ! 5 mem tertiary 1(1.0e+11) 0. 24100 HJC ic8 2002 ! dc8h17o2 = dc8h16ooh-c 3.000E+10 0.00 2.410E+04 ! rev / 6.502E+08 0.06 1.294E+04 / dc8h17o2 = dc8h16ooh-d 3.75e+10 0.00 2.440E+04 ! 6 mem primary 3(1.25e+10) 0. 24400 HJC ic8 2002 ! dc8h17o2 = dc8h16ooh-d 1.125E+10 0.00 2.440E+04 ! rev / 2.924E+10 -0.52 8.950E+03 / ac8h16ooh-a = ic8eteraa+oh 1.000E+11 0.00 1.425E+04 rev / 0.000E+00 0.00 0.000E+00 / ac8h16ooh-b = ic8eterab+oh 1.000E+11 0.00 1.425E+04 rev / 0.000E+00 0.00 0.000E+00 / ac8h16ooh-c = ic8eterac+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ac8h16ooh-d = ic8eterad+oh 1.172E+09 0.00 1.800E+03 rev / 0.000E+00 0.00 0.000E+00 / bc8h16ooh-c = ic8eterbc+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / bc8h16ooh-a = ic8eterab+oh 1.000E+11 0.00 1.425E+04 rev / 0.000E+00 0.00 0.000E+00 / bc8h16ooh-d = ic8eterbd+oh 1.000E+11 0.00 1.425E+04 rev / 0.000E+00 0.00 0.000E+00 / cc8h16ooh-d = ic8etercd+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / cc8h16ooh-b = ic8eterbc+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / cc8h16ooh-a = ic8eterac+oh 9.375E+09 0.00 7.000E+03 rev / 0.000E+00 0.00 0.000E+00 / dc8h16ooh-c = ic8etercd+oh 6.000E+11 0.00 2.200E+04 rev / 0.000E+00 0.00 0.000E+00 / dc8h16ooh-d = ic8eterdd+oh 1.000E+11 0.00 1.425E+04 rev / 0.000E+00 0.00 0.000E+00 / dc8h16ooh-b = ic8eterbd+oh 1.000E+11 0.00 1.425E+04 rev / 0.000E+00 0.00 0.000E+00 / dc8h16ooh-a = ic8eterad+oh 1.172E+09 0.00 1.800E+03 rev / 0.000E+00 0.00 0.000E+00 / bc8h16ooh-c = ic8h16+ho2 2.028E+20 -2.43 2.525E+04 rev / 1.000E+11 0.00 1.290E+04 / cc8h16ooh-d = jc8h16+ho2 1.560E+22 -2.76 1.759E+04 rev / 1.000E+11 0.00 9.600E+03 / cc8h16ooh-b = ic8h16+ho2 1.505E+21 -2.54 2.381E+04 rev / 1.000E+11 0.00 1.290E+04 / dc8h16ooh-c = jc8h16+ho2 2.502E+18 -1.86 1.581E+04 rev / 1.000E+11 0.00 9.600E+03 / ac8h16ooh-ao2 = ac8h16ooh-a+o2 3.251E+20 -1.64 3.492E+04 rev / 4.520E+12 0.00 0.000E+00 / ac8h16ooh-bo2 = ac8h16ooh-b+o2 1.361E+23 -2.36 3.728E+04 rev / 7.540E+12 0.00 0.000E+00 / ac8h16ooh-co2 = ac8h16ooh-c+o2 3.258E+24 -2.54 3.670E+04 rev / 1.410E+13 0.00 0.000E+00 / ac8h16ooh-do2 = ac8h16ooh-d+o2 3.251E+20 -1.64 3.492E+04 rev / 4.520E+12 0.00 0.000E+00 / bc8h16ooh-co2 = bc8h16ooh-c+o2 1.534E+24 -2.44 3.662E+04 rev / 1.410E+13 0.00 0.000E+00 / bc8h16ooh-ao2 = bc8h16ooh-a+o2 2.979E+20 -1.63 3.490E+04 rev / 4.520E+12 0.00 0.000E+00 / bc8h16ooh-do2 = bc8h16ooh-d+o2 2.980E+20 -1.63 3.490E+04 rev / 4.520E+12 0.00 0.000E+00 / cc8h16ooh-do2 = cc8h16ooh-d+o2 1.683E+20 -1.65 3.572E+04 rev / 4.520E+12 0.00 0.000E+00 / cc8h16ooh-bo2 = cc8h16ooh-b+o2 1.106E+23 -2.33 3.806E+04 rev / 7.540E+12 0.00 0.000E+00 / cc8h16ooh-ao2 = cc8h16ooh-a+o2 3.355E+20 -1.65 3.572E+04 rev / 4.520E+12 0.00 0.000E+00 / dc8h16ooh-co2 = dc8h16ooh-c+o2 3.274E+24 -2.54 3.750E+04 rev / 1.410E+13 0.00 0.000E+00 / dc8h16ooh-do2 = dc8h16ooh-d+o2 1.632E+20 -1.64 3.572E+04 rev / 4.520E+12 0.00 0.000E+00 / dc8h16ooh-bo2 = dc8h16ooh-b+o2 1.362E+23 -2.36 3.808E+04 rev / 7.540E+12 0.00 0.000E+00 / dc8h16ooh-ao2 = dc8h16ooh-a+o2 3.251E+20 -1.64 3.572E+04 rev / 4.520E+12 0.00 0.000E+00 / ac8h16ooh-ao2 = ic8ketaa+oh 7.500E+09 0.00 2.140E+04 rev / 1.374E+03 1.28 4.599E+04 / ac8h16ooh-bo2 = ic8ketab+oh 7.500E+09 0.00 2.140E+04 rev / 5.091E+03 1.19 4.603E+04 / ac8h16ooh-co2 = ic8ketac+oh 9.375E+08 0.00 1.935E+04 rev / 3.672E+02 1.27 4.398E+04 / ac8h16ooh-do2 = ic8ketad+oh 1.172E+08 0.00 2.255E+04 rev / 2.147E+01 1.28 4.714E+04 / bc8h16ooh-co2 = ic8ketbc+oh 3.000E+10 0.00 2.385E+04 rev / 8.995E+03 1.40 4.809E+04 / bc8h16ooh-ao2 = ic8ketba+oh 3.750E+09 0.00 1.785E+04 rev / 2.495E+02 1.57 4.288E+04 / bc8h16ooh-do2 = ic8ketbd+oh 3.750E+09 0.00 1.785E+04 rev / 1.252E+02 1.57 4.288E+04 / dc8h16ooh-co2 = ic8ketdc+oh 6.000E+10 0.00 2.640E+04 rev / 1.135E+05 1.08 5.094E+04 / dc8h16ooh-do2 = ic8ketdd+oh 7.500E+09 0.00 2.140E+04 rev / 2.603E+03 1.28 4.667E+04 / dc8h16ooh-bo2 = ic8ketdb+oh 7.500E+09 0.00 2.140E+04 rev / 2.628E+03 1.18 4.672E+04 / dc8h16ooh-ao2 = ic8ketda+oh 1.172E+08 0.00 2.255E+04 rev / 2.040E+01 1.28 4.782E+04 / ic8eteraa+oh = xc7h14+hco+h2o 1.250E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic8eterab+oh = yc7h14+hco+h2o 1.250E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic8eterac+oh = ic4h8+tc3h6cho+h2o 1.250E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic8eterad+oh = c3h6+tc4h8cho+h2o 1.250E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic8eterbc+oh = ic3h5cho+tc4h9+h2o 1.250E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic8eterbd+oh = oc7h14+hco+h2o 1.250E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic8etercd+oh = ic3h5cho+tc4h9+h2o 1.250E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic8eterdd+oh = c2h3cho+neoc5h11+h2o 1.250E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic8eteraa+oh = ic3h5cho+ic4h9+h2o 1.250E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic8eterab+oh = ic4h8+ic3h7co+h2o 1.250E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic8eterac+oh = ch2o+xc7h13+h2o 1.250E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic8eterad+oh = ic4h8+ic3h6cho+h2o 1.250E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic8eterbc+oh = ic3h6co+tc4h9+h2o 1.250E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic8eterbd+oh = c3h6+tc4h9co+h2o 1.250E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic8etercd+oh = ch2o+pc7h13+h2o 1.250E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic8eterdd+oh = ch2o+pc7h13+h2o 1.250E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ic8eteraa+ho2 = xc7h14+hco+h2o2 2.500E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8eterab+ho2 = yc7h14+hco+h2o2 2.500E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8eterac+ho2 = ic4h8+tc3h6cho+h2o2 2.500E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8eterad+ho2 = c3h6+tc4h8cho+h2o2 2.500E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8eterbc+ho2 = ic3h5cho+tc4h9+h2o2 2.500E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8eterbd+ho2 = oc7h14+hco+h2o2 2.500E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8etercd+ho2 = ic3h5cho+tc4h9+h2o2 2.500E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8eterdd+ho2 = c2h3cho+neoc5h11+h2o2 2.500E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8eteraa+ho2 = ic3h5cho+ic4h9+h2o2 2.500E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8eterab+ho2 = ic4h8+ic3h7co+h2o2 2.500E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8eterac+ho2 = ch2o+xc7h13+h2o2 2.500E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8eterad+ho2 = ic4h8+ic3h6cho+h2o2 2.500E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8eterbc+ho2 = ic3h6co+tc4h9+h2o2 2.500E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8eterbd+ho2 = c3h6+tc4h9co+h2o2 2.500E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8etercd+ho2 = ch2o+pc7h13+h2o2 2.500E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8eterdd+ho2 = ch2o+pc7h13+h2o2 2.500E+12 0.00 1.770E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8h18+ac8h17o2 = dc8h17+ac8h17o2h 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / ic8h18+bc8h17o2 = dc8h17+bc8h17o2h 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / ic8h18+cc8h17o2 = dc8h17+cc8h17o2h 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / ic8h18+dc8h17o2 = dc8h17+dc8h17o2h 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / cc8h17+o2 = jc8h16+ho2 4.500E-19 0.00 5.020E+03 rev / 2.000E-19 0.00 1.750E+04 / ic8h16+ch3 = ic8h15+ch4 2.000E+12 0.00 7.300E+03 rev / 1.051E+15 -0.61 2.539E+04 / jc8h16+ch3 = ic8h15+ch4 2.000E+12 0.00 7.300E+03 rev / 4.921E+14 -0.43 2.493E+04 / ic8h16+oh = ch3coch3+neoc5h11 1.000E+11 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / jc8h16+oh = ch2o+pc7h15 1.000E+11 0.00 -4.000E+03 rev / 0.000E+00 0.00 0.000E+00 / jc8h16+o = ch2o+pc7h14 1.000E+11 0.00 -1.050E+03 rev / 0.000E+00 0.00 0.000E+00 / ac8h17 = dc8h17 1.390E+11 0.00 1.540E+04 rev / 4.163E+11 0.00 1.620E+04 / ac8h17 = cc8h17 3.708E+11 0.00 2.040E+04 rev / 1.859E+10 0.58 2.619E+04 / ic8ketaa = ch2o+dc6h12cho-d+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8ketab = ic3h7cho+tc3h6cho+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8ketac = ch3coch3+tc4h8cho+oh 9.500E+15 0.00 4.154E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8ketad = ch2o+dc6h12cho-b+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8ketbc = ch3coch3+tc4h9co+oh 9.500E+15 0.00 4.154E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8ketba = ch2o+ic3h7coc3h6-t+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8ketbd = ch2o+tc4h9coc2h4s+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8ketdc = neoc5h11coch3+hco+oh 9.500E+15 0.00 4.154E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8ketdd = ch2o+hc6h12cho+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8ketdb = tc4h9cho+ch3chcho+oh 1.050E+16 0.00 4.160E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8ketda = bc6h12cho-d+ch2o+oh 1.500E+16 0.00 4.200E+04 rev / 0.000E+00 0.00 0.000E+00 / ac8h16ooh-a = oh+ch2o+xc7h14 9.087E+17 -1.26 2.858E+04 rev / 0.000E+00 0.00 0.000E+00 / ac8h16ooh-b = oh+ch2o+yc7h14 1.252E+17 -1.08 2.821E+04 rev / 0.000E+00 0.00 0.000E+00 / bc8h16ooh-a = oh+ic3h7cho+ic4h8 3.118E+21 -2.43 2.633E+04 rev / 0.000E+00 0.00 0.000E+00 / bc8h16ooh-d = oh+tc4h9cho+c3h6 1.293E+21 -2.20 3.297E+04 rev / 0.000E+00 0.00 0.000E+00 / dc8h16ooh-b = oh+ch2o+oc7h14 1.120E+15 -0.46 3.093E+04 rev / 0.000E+00 0.00 0.000E+00 / dc8h16ooh-d = oh+ch2o+pc7h14 8.013E+15 -0.65 3.089E+04 rev / 0.000E+00 0.00 0.000E+00 / ic8h18+o2cho = ac8h17+ho2cho 2.520E+13 0.00 2.044E+04 rev / 5.581E+02 2.30 3.062E+03 / ic8h18+o2cho = bc8h17+ho2cho 5.600E+12 0.00 1.769E+04 rev / 2.160E+01 2.66 2.806E+03 / ic8h18+o2cho = cc8h17+ho2cho 2.800E+12 0.00 1.601E+04 rev / 3.109E+00 2.88 4.633E+03 / ic8h18+o2cho = dc8h17+ho2cho 1.680E+13 0.00 2.044E+04 rev / 1.114E+03 2.30 3.862E+03 / ic6h13cho-b+oh = ic6h13co-b+h2o 3.370E+12 0.00 -6.160E+02 rev / 2.572E+12 -0.03 3.095E+04 / ic6h13cho-b+oh = ac6h12cho-b+h2o 1.530E+08 1.53 8.775E+03 rev / 3.174E+07 1.52 2.821E+04 / ic6h13cho-b+oh = cc6h12cho-b+h2o 4.670E+07 1.61 -3.500E+01 rev / 4.905E+05 1.98 2.186E+04 / ic6h13cho-b+oh = dc6h12cho-b+h2o 4.670E+07 1.61 -3.500E+01 rev / 4.905E+05 1.98 2.186E+04 / ic6h13cho-b+oh = ec6h12cho-b+h2o 5.270E+09 0.97 1.586E+03 rev / 1.093E+09 0.96 2.102E+04 / ic6h13cho-b+ho2 = ic6h13co-b+h2o2 1.000E+12 0.00 1.192E+04 rev / 4.531E+12 -0.36 1.202E+04 / ic6h13cho-b+ho2 = ac6h12cho-b+h2o2 5.520E+04 2.55 1.648E+04 rev / 6.797E+04 2.21 4.452E+03 / ic6h13cho-b+ho2 = cc6h12cho-b+h2o2 2.475E+04 2.60 1.391E+04 rev / 1.543E+03 2.64 4.342E+03 / ic6h13cho-b+ho2 = dc6h12cho-b+h2o2 2.475E+04 2.60 1.391E+04 rev / 1.543E+03 2.64 4.342E+03 / ic6h13cho-b+ho2 = ec6h12cho-b+h2o2 2.760E+04 2.55 1.648E+04 rev / 3.398E+04 2.21 4.452E+03 / ic6h13cho-b+ch3o2 = ic6h13co-b+ch3o2h 1.000E+12 0.00 1.192E+04 rev / 1.862E+13 -0.53 1.130E+04 / ic6h13cho-b+ch3o2 = ac6h12cho-b+ch3o2h 4.760E+04 2.55 1.649E+04 rev / 2.408E+05 2.04 3.746E+03 / ic6h13cho-b+ch3o2 = cc6h12cho-b+ch3o2h 1.770E+12 0.00 1.705E+04 rev / 4.535E+11 -0.14 6.764E+03 / ic6h13cho-b+ch3o2 = dc6h12cho-b+ch3o2h 1.770E+12 0.00 1.705E+04 rev / 4.535E+11 -0.14 6.764E+03 / ic6h13cho-b+ch3o2 = ec6h12cho-b+ch3o2h 6.030E+12 0.00 1.938E+04 rev / 3.051E+13 -0.51 6.627E+03 / ic6h13co-b = bc6h13+co 1.164E+21 -2.32 1.100E+04 rev / 1.500E+11 0.00 4.810E+03 / ic6h13co-b = ic3h6co+nc3h7 5.078E+20 -1.91 3.872E+04 rev / 1.000E+11 0.00 1.060E+04 / ac6h12cho-b = ac6h12+hco 9.365E+18 -1.66 1.983E+04 rev / 1.500E+11 0.00 4.810E+03 / ac6h12cho-b = ic3h5cho+nc3h7 4.476E+19 -1.81 2.712E+04 rev / 1.000E+11 0.00 1.060E+04 / cc6h12cho-b = bc6h12+hco 6.473E+17 -1.46 2.521E+04 rev / 1.000E+11 0.00 1.060E+04 / dc6h12cho-b = c3h6+tc3h6cho 2.730E+17 -1.45 2.102E+04 rev / 1.000E+11 0.00 7.800E+03 / ec6h12cho-b = c2h4+tc4h8cho 5.062E+18 -1.57 3.041E+04 rev / 2.500E+11 0.00 7.800E+03 / ic6h13cho-d+oh = ic6h13co-d+h2o 3.370E+12 0.00 -6.160E+02 rev / 2.179E+12 0.00 3.092E+04 / ic6h13cho-d+oh = ac6h12cho-d+h2o 1.530E+08 1.53 8.775E+03 rev / 3.141E+07 1.52 2.821E+04 / ic6h13cho-d+oh = bc6h12cho-d+h2o 1.684E+12 0.00 -7.810E+02 rev / 5.982E+09 0.57 2.314E+04 / ic6h13cho-d+oh = cc6h12cho-d+h2o 3.615E+07 1.64 -2.470E+02 rev / 2.545E+05 2.06 2.159E+04 / ic6h13cho-d+oh = dc6h12cho-d+h2o 1.684E+12 0.00 -7.810E+02 rev / 1.091E+13 -0.17 2.991E+04 / ic6h13cho-d+oh = ec6h12cho-d+h2o 5.270E+09 0.97 1.586E+03 rev / 1.082E+09 0.96 2.102E+04 / ic6h13cho-d+ho2 = ic6h13co-d+h2o2 3.000E+12 0.00 1.192E+04 rev / 1.152E+13 -0.33 1.200E+04 / ic6h13cho-d+ho2 = ac6h12cho-d+h2o2 4.760E+04 2.55 1.649E+04 rev / 5.801E+04 2.21 4.466E+03 / ic6h13cho-d+ho2 = bc6h12cho-d+h2o2 8.000E+10 0.00 1.192E+04 rev / 1.687E+09 0.24 4.382E+03 / ic6h13cho-d+ho2 = cc6h12cho-d+h2o2 5.600E+12 0.00 1.770E+04 rev / 2.340E+11 0.09 8.072E+03 / ic6h13cho-d+ho2 = dc6h12cho-d+h2o2 8.000E+10 0.00 1.192E+04 rev / 3.075E+12 -0.50 1.115E+04 / ic6h13cho-d+ho2 = ec6h12cho-d+h2o2 2.760E+04 2.55 1.648E+04 rev / 3.363E+04 2.21 4.452E+03 / ic6h13cho-d+ch3o2 = ic6h13co-d+ch3o2h 2.800E+12 0.00 1.360E+04 rev / 4.417E+13 -0.51 1.295E+04 / ic6h13cho-d+ch3o2 = ac6h12cho-d+ch3o2h 4.760E+04 2.55 1.649E+04 rev / 2.384E+05 2.04 3.746E+03 / ic6h13cho-d+ch3o2 = bc6h12cho-d+ch3o2h 3.610E+03 2.55 1.053E+04 rev / 3.128E+02 2.62 2.274E+03 / ic6h13cho-d+ch3o2 = cc6h12cho-d+ch3o2h 9.640E+03 2.60 1.391E+04 rev / 1.655E+03 2.52 3.562E+03 / ic6h13cho-d+ch3o2 = dc6h12cho-d+ch3o2h 3.610E+03 2.55 1.003E+04 rev / 5.703E+05 1.88 8.544E+03 / ic6h13cho-d+ch3o2 = ec6h12cho-d+ch3o2h 6.030E+12 0.00 1.938E+04 rev / 3.020E+13 -0.51 6.627E+03 / ic6h13co-d = dc6h13+co 3.730E+18 -1.63 1.284E+04 rev / 1.500E+11 0.00 4.810E+03 / ic6h13co-d = ch3chco+ic4h9 3.828E+19 -1.64 3.974E+04 rev / 1.000E+11 0.00 1.060E+04 / ac6h12cho-d = c3h6+ic3h6cho 8.430E+18 -1.63 3.260E+04 rev / 1.000E+11 0.00 1.060E+04 / bc6h12cho-d = ic4h8+ch3chcho 1.969E+17 -1.50 2.396E+04 rev / 1.000E+11 0.00 7.800E+03 / cc6h12cho-d = cc6h12+hco 2.806E+15 -0.94 2.646E+04 rev / 1.000E+11 0.00 1.060E+04 / dc6h12cho-d = ic3h5cho+ic3h7 7.829E+15 -0.60 3.151E+04 rev / 1.000E+11 0.00 8.300E+03 / ec6h12cho-d = dc6h12+hco 3.838E+16 -1.19 2.666E+04 rev / 1.000E+11 0.00 1.060E+04 / ic3h7coc3h7-i+oh = ic3h7coc3h6-i+h2o 3.060E+08 1.53 8.775E+03 rev / 3.078E+07 1.53 2.821E+04 / ic3h7coc3h7-i+oh = ic3h7coc3h6-t+h2o 3.368E+12 0.00 -7.810E+02 rev / 1.156E+13 -0.08 2.983E+04 / ic3h7coc3h7-i+ho2 = ic3h7coc3h6-i+h2o2 5.480E+04 2.55 1.550E+04 rev / 3.272E+04 2.22 3.472E+03 / ic3h7coc3h7-i+ho2 = ic3h7coc3h6-t+h2o2 1.600E+11 0.00 1.192E+04 rev / 3.260E+12 -0.41 1.107E+04 / ic3h7coc3h7-i+ch3o2 = ic3h7coc3h6-i+ch3o2h 4.000E+04 2.55 1.550E+04 rev / 9.814E+04 2.04 2.752E+03 / ic3h7coc3h7-i+ch3o2 = ic3h7coc3h6-t+ch3o2h 7.220E+03 2.55 8.032E+03 rev / 6.045E+05 1.97 6.464E+03 / ic3h7coc3h6-i = c3h6+ic3h7co 1.859E+19 -1.67 2.805E+04 rev / 1.000E+11 0.00 1.060E+04 / ic3h7coc3h6-t = ic3h6co+ic3h7 1.217E+17 -0.63 4.205E+04 rev / 1.000E+11 0.00 1.190E+04 / tc4h9coc2h5+oh = tc4h8coc2h5+h2o 2.290E+08 1.53 7.750E+02 rev / 4.716E+07 1.52 2.021E+04 / tc4h9coc2h5+oh = tc4h9coc2h4p+h2o 5.720E+09 0.97 1.586E+03 rev / 1.178E+09 0.96 2.102E+04 / tc4h9coc2h5+oh = tc4h9coc2h4s+h2o 8.950E+11 0.00 -2.280E+02 rev / 1.587E+13 -0.22 2.862E+04 / tc4h9coc2h5+ho2 = tc4h8coc2h5+h2o2 3.010E+04 2.55 1.550E+04 rev / 3.679E+04 2.21 3.472E+03 / tc4h9coc2h5+ho2 = tc4h9coc2h4p+h2o2 2.380E+04 2.55 1.649E+04 rev / 2.909E+04 2.21 4.462E+03 / tc4h9coc2h5+ho2 = tc4h9coc2h4s+h2o2 2.000E+11 0.00 8.698E+03 rev / 2.106E+13 -0.55 6.080E+03 / tc4h9coc2h5+ch3o2 = tc4h8coc2h5+ch3o2h 3.010E+04 2.55 1.550E+04 rev / 1.512E+05 2.04 2.752E+03 / tc4h9coc2h5+ch3o2 = tc4h9coc2h4p+ch3o2h 3.010E+12 0.00 1.938E+04 rev / 1.512E+13 -0.51 6.632E+03 / tc4h9coc2h5+ch3o2 = tc4h9coc2h4s+ch3o2h 2.000E+12 0.00 1.525E+04 rev / 8.653E+14 -0.72 1.191E+04 / tc4h8coc2h5 = ic4h8+c2h5co 2.900E+22 -2.70 2.753E+04 rev / 1.000E+11 0.00 1.060E+04 / tc4h8coc2h5 = ic3h5coc2h5+ch3 2.726E+16 -1.08 2.811E+04 rev / 1.000E+11 0.00 1.060E+04 / tc4h9coc2h4p = c2h4+tc4h9co 2.701E+17 -1.51 2.611E+04 rev / 2.500E+11 0.00 7.800E+03 / tc4h9coc2h4s = ch3chco+tc4h9 4.600E+20 -1.89 3.825E+04 rev / 1.000E+11 0.00 1.060E+04 / neoc5h11coch3+oh = neoc5h11coch2+h2o 5.100E+11 0.00 1.192E+03 rev / 1.077E+11 -0.01 2.063E+04 / neoc5h11coch3+oh = neoc5h10coch3+h2o 2.290E+08 1.53 7.750E+02 rev / 4.838E+07 1.52 2.021E+04 / neoc5h11coch3+oh = tc4h9chcoch3+h2o 8.950E+11 0.00 -2.280E+02 rev / 1.823E+13 -0.24 2.864E+04 / neoc5h11coch3+ho2 = tc4h9chcoch3+h2o2 2.000E+11 0.00 8.698E+03 rev / 2.419E+13 -0.56 6.100E+03 / neoc5h11coch3+ho2 = neoc5h11coch2+h2o2 2.380E+04 2.55 1.550E+04 rev / 2.985E+04 2.21 3.472E+03 / neoc5h11coch3+ho2 = neoc5h10coch3+h2o2 3.010E+04 2.55 1.550E+04 rev / 3.775E+04 2.21 3.472E+03 / neoc5h11coch3+ch3o2 = neoc5h11coch2+ch3o2h 3.010E+13 0.00 1.758E+04 rev / 1.551E+14 -0.51 4.832E+03 / neoc5h11coch3+ch3o2 = neoc5h10coch3+ch3o2h 3.010E+04 2.55 1.550E+04 rev / 1.551E+05 2.04 2.752E+03 / neoc5h11coch3+ch3o2 = tc4h9chcoch3+ch3o2h 2.000E+12 0.00 1.525E+04 rev / 9.939E+14 -0.74 1.193E+04 / neoc5h11coch2 = ch2co+neoc5h11 7.583E+16 -1.10 3.671E+04 rev / 1.000E+11 0.00 1.190E+04 / neoc5h10coch3 = ic4h8+ch3coch2 1.270E+21 -2.31 2.858E+04 rev / 1.000E+11 0.00 1.060E+04 / neoc5h10coch3 = ic4h7coch3+ch3 2.331E+17 -1.22 3.256E+04 rev / 1.000E+11 0.00 1.060E+04 / tc4h9chcoch3 = ic3h6chcoch3+ch3 1.896E+18 -1.33 3.413E+04 rev / 1.000E+11 0.00 1.060E+04 / neoc6h13cho+oh = neoc6h13co+h2o 3.370E+12 0.00 -6.160E+02 rev / 2.399E+12 -0.02 3.094E+04 / neoc6h13cho+oh = gc6h12cho+h2o 4.670E+07 1.61 -3.500E+01 rev / 1.200E+06 1.85 2.199E+04 / neoc6h13cho+oh = hc6h12cho+h2o 4.670E+07 1.61 -3.500E+01 rev / 1.174E+09 1.34 2.887E+04 / neoc6h13cho+oh = fc6h12cho+h2o 1.290E+10 1.05 1.810E+03 rev / 2.531E+09 1.05 2.125E+04 / neoc6h13cho+ho2 = neoc6h13co+h2o2 2.800E+12 0.00 1.360E+04 rev / 1.183E+13 -0.35 1.369E+04 / neoc6h13cho+ho2 = gc6h12cho+h2o2 1.475E+04 2.60 1.391E+04 rev / 2.250E+03 2.52 4.472E+03 / neoc6h13cho+ho2 = hc6h12cho+h2o2 8.000E+10 0.00 1.192E+04 rev / 1.194E+13 -0.59 9.362E+03 / neoc6h13cho+ho2 = fc6h12cho+h2o2 1.680E+13 0.00 1.940E+04 rev / 1.956E+13 -0.33 7.372E+03 / neoc6h13cho+ch3o2 = neoc6h13co+ch3o2h 1.000E+12 0.00 9.500E+03 rev / 1.737E+13 -0.52 8.872E+03 / neoc6h13cho+ch3o2 = gc6h12cho+ch3o2h 1.990E+12 0.00 1.705E+04 rev / 1.247E+12 -0.26 6.894E+03 / neoc6h13cho+ch3o2 = hc6h12cho+ch3o2h 8.000E+10 0.00 1.192E+04 rev / 4.905E+13 -0.77 8.642E+03 / neoc6h13cho+ch3o2 = fc6h12cho+ch3o2h 1.680E+13 0.00 1.940E+04 rev / 8.039E+13 -0.51 6.652E+03 / neoc6h13co = hc6h13+co 1.820E+16 -1.19 1.337E+04 rev / 1.500E+11 0.00 4.810E+03 / neoc6h13co = neoc5h11+ch2co 2.040E+17 -1.18 3.720E+04 rev / 1.000E+11 0.00 7.800E+03 / gc6h12cho = neoc6h12+hco 3.453E+14 -0.83 2.546E+04 rev / 1.000E+11 0.00 7.800E+03 / hc6h12cho = c2h3cho+tc4h9 6.884E+19 -1.76 2.769E+04 rev / 1.000E+11 0.00 7.800E+03 / fc6h12cho = ic4h8+ch2ch2cho 8.235E+22 -2.67 3.277E+04 rev / 1.000E+11 0.00 1.060E+04 / ic4h7coch3+oh = ic4h7coch2+h2o 5.100E+11 0.00 1.192E+03 rev / 6.009E+13 -0.69 2.766E+04 / ic4h7coch3+oh = ic3h5chcoch3+h2o 8.450E+11 0.00 -2.280E+02 rev / 1.445E+13 -0.21 2.862E+04 / ic4h7coch3+oh = ac3h4ch2coch3+h2o 3.120E+06 2.00 -2.980E+02 rev / 5.431E+08 1.39 3.246E+04 / ic4h7coch3+ho2 = ic4h7coch2+h2o2 2.380E+04 2.55 1.469E+04 rev / 1.665E+07 1.53 9.691E+03 / ic4h7coch3+ho2 = ic3h5chcoch3+h2o2 2.000E+11 0.00 8.698E+03 rev / 2.030E+13 -0.54 6.080E+03 / ic4h7coch3+ho2 = ac3h4ch2coch3+h2o2 9.640E+03 2.60 1.391E+04 rev / 9.961E+06 1.66 1.521E+04 / ic4h7coch3+ch3o2 = ic4h7coch2+ch3o2h 3.010E+12 0.00 1.938E+04 rev / 8.652E+15 -1.19 1.366E+04 / ic4h7coch3+ch3o2 = ic3h5chcoch3+ch3o2h 2.000E+12 0.00 1.525E+04 rev / 8.342E+14 -0.72 1.191E+04 / ic4h7coch3+ch3o2 = ac3h4ch2coch3+ch3o2h 3.010E+12 0.00 1.938E+04 rev / 1.278E+16 -1.11 1.995E+04 / ic4h7coch2 = ic4h7+ch2co 1.161E+19 -1.76 3.918E+04 rev / 8.000E+10 0.00 8.600E+03 / ic3h5chcoch3 = c4h6+ch3co 4.284E+19 -1.82 3.675E+04 rev / 8.000E+10 0.00 1.300E+04 / ac3h4ch2coch3 = c3h4-a+ch3coch2 6.837E+21 -2.47 5.397E+04 rev / 8.000E+10 0.00 9.600E+03 / ac8h16ooh-a = xc7h13ooh-x1+ch3 2.634E+18 -1.40 2.787E+04 rev / 8.500E+10 0.00 1.090E+04 / ac8h16ooh-a = ic4h7ooh+tc4h9 1.418E+25 -3.31 2.618E+04 rev / 8.500E+10 0.00 1.230E+04 / ac8h16ooh-b = yc7h13ooh-x1+ch3 1.008E+17 -1.06 2.760E+04 rev / 8.500E+10 0.00 1.090E+04 / ac8h16ooh-b = oc7h13ooh-n+ch3 3.673E+15 -0.79 2.748E+04 rev / 8.500E+10 0.00 1.020E+04 / bc8h16ooh-a = xc7h13ooh-z+ch3 2.323E+17 -1.19 2.899E+04 rev / 8.500E+10 0.00 1.060E+04 / bc8h16ooh-d = pc7h13ooh-o+ch3 1.513E+16 -1.12 3.162E+04 rev / 8.500E+10 0.00 9.200E+03 / dc8h16ooh-b = oc7h13ooh-q+ch3 2.860E+15 -0.68 2.628E+04 rev / 1.000E+11 0.00 9.200E+03 / dc8h16ooh-b = yc7h13ooh-x2+ch3 2.738E+18 -1.25 2.895E+04 rev / 5.000E+10 0.00 1.360E+04 / dc8h16ooh-d = neoc5h11+ac3h5ooh 1.883E+23 -2.63 2.952E+04 rev / 8.500E+10 0.00 9.200E+03 / ac8h16ooh-c = ic4h8+ic4h8o2h-t 2.370E+25 -4.08 2.596E+04 rev / 5.253E+10 -0.66 4.692E+03 / xc7h13ooh-x1 = xc7h13o-x1+oh 2.021E+20 -1.58 4.771E+04 rev / 2.000E+13 0.00 0.000E+00 / yc7h13ooh-x1 = yc7h13o-x1+oh 4.178E+20 -1.68 4.781E+04 rev / 2.000E+13 0.00 0.000E+00 / oc7h13ooh-n = oc7h13o-n+oh 1.828E+20 -1.51 4.702E+04 rev / 2.000E+13 0.00 0.000E+00 / xc7h13ooh-z = xc7h13o-z+oh 3.762E+21 -1.88 4.643E+04 rev / 2.000E+13 0.00 0.000E+00 / pc7h13ooh-o = pc7h13o-o+oh 8.219E+19 -1.17 4.249E+04 rev / 2.000E+13 0.00 0.000E+00 / oc7h13ooh-q = oc7h13o-q+oh 4.187E+20 -1.68 4.784E+04 rev / 2.000E+13 0.00 0.000E+00 / yc7h13ooh-x2 = yc7h13o-x2+oh 1.879E+20 -1.52 4.703E+04 rev / 2.000E+13 0.00 0.000E+00 / ! ac3h5ooh = c3h5o+oh 3.880E+19 -1.46 4.537E+04 ! rev / 2.000E+13 0.00 0.000E+00 / xc7h13o-x1 = ch2o+ic6h11 1.181E+16 -1.17 5.381E+03 rev / 1.000E+11 0.00 1.190E+04 / yc7h13o-x1 = ch2o+ic6h11 5.183E+15 -0.98 7.977E+03 rev / 1.000E+11 0.00 1.190E+04 / oc7h13o-n = ch2o+ic6h11 1.138E+18 -1.75 2.305E+03 rev / 1.000E+11 0.00 9.600E+03 / xc7h13o-z = ic3h7cho+c3h5-t 7.521E+21 -2.40 3.019E+04 rev / 1.000E+11 0.00 1.190E+04 / pc7h13o-o = c2h3cho+tc4h9 4.556E+21 -2.34 7.565E+03 rev / 1.000E+11 0.00 9.600E+03 / pc7h13o-o = tc4h9cho+c2h3 8.531E+17 -1.50 2.433E+04 rev / 1.000E+11 0.00 9.600E+03 / oc7h13o-q = ch2o+neoc6h11-h 2.715E+16 -0.99 2.951E+04 rev / 1.000E+11 0.00 9.600E+03 / yc7h13o-x2 = ch2o+ic6h11 7.478E+14 -0.96 9.310E+03 rev / 1.000E+11 0.00 1.190E+04 / neoc6h11-h = c2h2+tc4h9 1.017E+17 -0.99 2.615E+04 rev / 2.000E+11 0.00 7.800E+03 / ic8h18+ic4h6oh = ac8h17+ic4h7oh 7.050E+02 3.30 1.984E+04 rev / 2.768E-01 3.90 6.526E+03 / ic8h18+ic4h6oh = bc8h17+ic4h7oh 1.568E+02 3.30 1.817E+04 rev / 1.072E-02 4.26 7.350E+03 / ic8h18+ic4h6oh = cc8h17+ic4h7oh 8.440E+01 3.30 1.717E+04 rev / 1.661E-03 4.48 9.648E+03 / ic8h18+ic4h6oh = dc8h17+ic4h7oh 4.700E+02 3.30 1.984E+04 rev / 5.526E-01 3.90 7.326E+03 / ic4h6oh+h2o = ic4h7oh+oh 5.195E+08 1.40 3.245E+04 rev / 3.120E+06 2.00 -2.980E+02 / ic4h6oh+ch4 = ic4h7oh+ch3 2.220E+03 2.90 2.375E+04 rev / 2.210E+00 3.50 5.675E+03 / ic4h6oh+c3h6 = ic4h7oh+c3h5-a 4.823E+04 2.54 1.923E+04 rev / 5.750E+02 3.15 1.867E+04 / ic4h6oh+ch3cho = ic4h7oh+ch3co 1.303E+09 1.41 1.744E+04 rev / 5.300E+06 2.00 1.624E+04 / c3h5-a+ch2o = c3h6+hco 6.300E+08 1.90 1.819E+04 rev / 1.097E+08 1.89 1.584E+04 / ac8h17+ho2 = ac8h17o+oh 7.000E+12 0.00 -1.000E+03 rev / 1.392E+16 -0.73 2.670E+04 / bc8h17+ho2 = bc8h17o+oh 7.000E+12 0.00 -1.000E+03 rev / 1.941E+18 -1.37 2.869E+04 / cc8h17+ho2 = cc8h17o+oh 7.000E+12 0.00 -1.000E+03 rev / 3.132E+19 -1.65 2.780E+04 / dc8h17+ho2 = dc8h17o+oh 7.000E+12 0.00 -1.000E+03 rev / 6.985E+15 -0.73 2.590E+04 / ac8h17+ch3o2 = ac8h17o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.359E+18 -1.31 3.147E+04 / bc8h17+ch3o2 = bc8h17o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.896E+20 -1.95 3.345E+04 / cc8h17+ch3o2 = cc8h17o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 3.059E+21 -2.22 3.256E+04 / dc8h17+ch3o2 = dc8h17o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 6.823E+17 -1.31 3.067E+04 / cc6h13o = c2h5+ic3h7cho 8.628E+20 -2.15 2.148E+04 rev / 8.500E+10 0.00 1.290E+04 / oc7h15o = c2h5+tc4h9cho 4.568E+20 -2.06 2.187E+04 rev / 8.500E+10 0.00 1.290E+04 / bc8h17o = ic3h7+tc4h9cho 2.977E+18 -1.35 1.635E+04 rev / 6.250E+10 0.00 1.290E+04 / cc6h11o-b = ch3coch3+c3h5-s 7.180E+17 -1.20 2.837E+04 rev / 1.000E+11 0.00 1.190E+04 / xc7h13+ho2 = xc7h13o-z+oh 1.000E+13 0.00 0.000E+00 rev / 4.566E+15 -1.11 1.069E+04 / pc7h13+ho2 = pc7h13o-o+oh 1.000E+13 0.00 0.000E+00 rev / 1.027E+16 -1.13 1.580E+04 / xc7h13o-z = ic3h5cho+ic3h7 3.141E+16 -0.85 1.254E+04 rev / 1.000E+11 0.00 1.190E+04 / xc7h14oh-y = xc7h14+oh 6.818E+15 -0.81 2.934E+04 rev / 1.000E+14 -0.50 0.000E+00 / xc7h14oh-y = ic4h7oh+ic3h7 4.324E+14 -0.40 3.040E+04 rev / 1.000E+11 0.00 7.800E+03 / yc7h14oh-x = xc7h14+oh 5.746E+17 -1.21 3.089E+04 rev / 1.000E+12 0.00 -1.042E+03 / yc7h14oh-x = ic3h5oh+ic4h9 3.869E+21 -2.32 3.086E+04 rev / 1.000E+11 0.00 9.200E+03 / zc7h14oh-y = yc7h14+oh 1.906E+16 -0.86 3.026E+04 rev / 1.000E+12 0.00 -1.042E+03 / yc7h14oh-z = yc7h14+oh 3.608E+16 -0.94 3.067E+04 rev / 1.000E+12 0.00 -1.042E+03 / zc7h14oh-y = ic4h7oh-i1+ic3h7 3.870E+16 -2.24 3.101E+04 rev / 1.000E+11 0.00 9.200E+03 / oc7h14oh-p = oc7h14+oh 1.073E+16 -1.00 3.035E+04 rev / 1.000E+12 0.00 -1.042E+03 / pc7h14oh-o = oc7h14+oh 1.073E+16 -1.00 3.035E+04 rev / 1.000E+12 0.00 -1.042E+03 / oc7h14oh-p = c3h5oh+tc4h9 1.521E+24 -3.08 3.653E+04 rev / 1.000E+11 0.00 9.200E+03 / qc7h14oh-p = pc7h14+oh 6.108E+14 -0.54 2.770E+04 rev / 1.000E+12 0.00 -1.042E+03 / qc7h14oh-p = c3h5oh+tc4h9 1.888E+23 -2.81 3.203E+04 rev / 1.000E+11 0.00 9.200E+03 / pc7h14oh-q = pc7h14+oh 7.601E+16 -1.16 2.969E+04 rev / 1.000E+12 0.00 -1.042E+03 / pc7h14oh-q = ch3cho+neoc5h11 2.303E+20 -2.27 2.079E+04 rev / 1.000E+11 0.00 9.200E+03 / xc7h14oh-yo2 = xc7h14oh-y+o2 1.632E+22 -2.16 3.473E+04 rev / 2.000E+12 0.00 0.000E+00 / xc7h14oh-yo2 = xc7h14o-yo2h 1.200E+12 0.00 1.890E+04 rev / 1.418E+15 -0.93 3.580E+03 / xc7h14o-yo2h = ic4h9coch3+ch2o+oh 8.295E+20 -2.15 1.449E+04 rev / 0.000E+00 0.00 0.000E+00 / yc7h14oh-xo2 = yc7h14oh-x+o2 1.871E+18 -1.44 3.430E+04 rev / 1.000E+12 0.00 0.000E+00 / yc7h14oh-xo2 = yc7h14o-xo2h 1.200E+12 0.00 1.890E+04 rev / 1.416E+15 -0.93 3.580E+03 / yc7h14o-xo2h = ic4h9coch3+ch2o+oh 2.826E+18 -1.47 1.791E+04 rev / 0.000E+00 0.00 0.000E+00 / zc7h14oh-yo2 = zc7h14oh-y+o2 3.488E+21 -2.13 3.470E+04 rev / 2.000E+12 0.00 0.000E+00 / zc7h14oh-yo2 = zc7h14o-yo2h 1.200E+12 0.00 1.890E+04 rev / 1.867E+15 -0.97 3.630E+03 / zc7h14o-yo2h = ic3h7cho+ch3coch3+oh 1.893E+23 -2.89 1.434E+04 rev / 0.000E+00 0.00 0.000E+00 / yc7h14oh-zo2 = yc7h14oh-z+o2 8.199E+20 -2.01 3.552E+04 rev / 1.500E+12 0.00 0.000E+00 / yc7h14oh-zo2 = yc7h14o-zo2h 1.200E+12 0.00 1.890E+04 rev / 1.417E+15 -0.93 3.580E+03 / yc7h14o-zo2h = ic3h7cho+ch3coch3+oh 9.875E+22 -3.05 1.391E+04 rev / 0.000E+00 0.00 0.000E+00 / oc7h14oh-po2 = oc7h14oh-p+o2 1.354E+21 -2.08 3.556E+04 rev / 1.500E+12 0.00 0.000E+00 / oc7h14oh-po2 = oc7h14o-po2h 1.200E+12 0.00 1.890E+04 rev / 1.936E+15 -0.97 3.620E+03 / oc7h14o-po2h = tc4h9cho+ch3cho+oh 1.242E+21 -2.45 1.764E+04 rev / 0.000E+00 0.00 0.000E+00 / pc7h14oh-oo2 = pc7h14oh-o+o2 1.354E+21 -2.08 3.556E+04 rev / 1.500E+12 0.00 0.000E+00 / pc7h14oh-oo2 = pc7h14o-oo2h 1.200E+12 0.00 1.890E+04 rev / 1.936E+15 -0.97 3.620E+03 / pc7h14o-oo2h = tc4h9cho+ch3cho+oh 1.778E+21 -2.35 1.651E+04 rev / 0.000E+00 0.00 0.000E+00 / qc7h14oh-po2 = qc7h14oh-p+o2 5.552E+20 -1.96 3.547E+04 rev / 1.500E+12 0.00 0.000E+00 / qc7h14oh-po2 = qc7h14o-po2h 1.200E+12 0.00 1.890E+04 rev / 1.420E+15 -0.93 3.580E+03 / qc7h14o-po2h = neoc5h11cho+ch2o+oh 3.104E+18 -1.60 1.861E+04 rev / 0.000E+00 0.00 0.000E+00 / pc7h14oh-qo2 = pc7h14oh-q+o2 1.391E+19 -1.62 3.447E+04 rev / 1.000E+12 0.00 0.000E+00 / pc7h14oh-qo2 = pc7h14o-qo2h 1.200E+12 0.00 1.890E+04 rev / 1.905E+15 -0.97 3.630E+03 / pc7h14o-qo2h = neoc5h11cho+ch2o+oh 5.870E+16 -0.80 2.088E+04 rev / 0.000E+00 0.00 0.000E+00 / cc8h16oh-b = ic8h16+oh 5.836E+16 -1.01 3.540E+04 rev / 1.000E+12 0.00 -1.042E+03 / bc8h16oh-c = ic8h16+oh 6.328E+15 -0.80 3.488E+04 rev / 1.000E+12 0.00 -1.042E+03 / cc8h16oh-d = jc8h16+oh 8.350E+17 -1.26 3.255E+04 rev / 1.000E+12 0.00 -1.042E+03 / dc8h16oh-c = jc8h16+oh 1.028E+14 -0.36 2.995E+04 rev / 1.000E+12 0.00 -1.042E+03 / bc8h16oh-c = tc4h9+ic4h7oh-i1 6.835E+23 -4.36 3.180E+04 rev / 1.000E+11 0.00 9.200E+03 / cc8h16oh-d = neoc5h11+ic3h5oh 1.617E+22 -2.49 3.102E+04 rev / 1.000E+11 0.00 9.200E+03 / bc8h16oh-c = tc4h9+ic4h7oh 3.441E+22 -2.64 3.269E+04 rev / 1.000E+11 0.00 9.200E+03 / cc8h16oh-bo2 = cc8h16oh-b+o2 7.675E+20 -2.00 3.551E+04 rev / 1.500E+12 0.00 0.000E+00 / bc8h16oh-co2 = bc8h16oh-c+o2 1.033E+22 -2.18 3.477E+04 rev / 2.000E+12 0.00 0.000E+00 / cc8h16oh-do2 = cc8h16oh-d+o2 1.963E+18 -1.45 3.431E+04 rev / 1.000E+12 0.00 0.000E+00 / dc8h16oh-co2 = dc8h16oh-c+o2 1.638E+22 -2.16 3.473E+04 rev / 2.000E+12 0.00 0.000E+00 / cc8h16oh-bo2 = cc8h16o-bo2h 1.200E+12 0.00 1.890E+04 rev / 1.419E+15 -0.93 3.590E+03 / bc8h16oh-co2 = bc8h16o-co2h 1.200E+12 0.00 1.890E+04 rev / 1.382E+15 -0.92 3.580E+03 / cc8h16oh-do2 = cc8h16o-do2h 1.200E+12 0.00 1.890E+04 rev / 1.418E+15 -0.93 3.580E+03 / dc8h16oh-co2 = dc8h16o-co2h 1.200E+12 0.00 1.890E+04 rev / 1.420E+15 -0.93 3.590E+03 / cc8h16o-bo2h = tc4h9cho+ch3coch3+oh 3.861E+23 -3.09 1.300E+04 rev / 0.000E+00 0.00 0.000E+00 / bc8h16o-co2h = tc4h9cho+ch3coch3+oh 1.611E+23 -2.87 1.509E+04 rev / 0.000E+00 0.00 0.000E+00 / cc8h16o-do2h = neoc5h11coch3+ch2o+oh 8.325E+18 -1.47 1.791E+04 rev / 0.000E+00 0.00 0.000E+00 / dc8h16o-co2h = neoc5h11coch3+ch2o+oh 5.850E+20 -2.07 1.688E+04 rev / 0.000E+00 0.00 0.000E+00 / ac8h16ooh-d = c3h6+neoc5h10ooh 2.023E+19 -1.90 2.883E+04 ! ---- ! Reactions from Toluene, mch and chx block ! ---- ! add c7 olefin rxns back in. It is formed from MCH ! duplicates - occur earlier in mech in section taken from nc7_2c.mech - comment out ! c7h14-1+oh = c7h13+h2o 3.000E+13 0.00 1.230E+03 ! rev / 7.917E+14 -0.46 3.648E+04 / ! c7h14-2+oh = c7h13+h2o 3.000E+13 0.00 1.230E+03 ! rev / 1.604E+15 -0.63 3.360E+04 / ! c7h14-1+h = c7h13+h2 3.700E+13 0.00 3.900E+03 ! rev / 2.255E+14 -0.46 2.399E+04 / ! c7h14-2+h = c7h13+h2 3.700E+13 0.00 3.900E+03 ! rev / 4.569E+14 -0.63 2.112E+04 / ! c7h14-1+ch3 = c7h13+ch4 1.000E+12 0.00 7.300E+03 ! rev / 1.592E+14 -0.46 2.787E+04 / ! c7h14-2+ch3 = c7h13+ch4 1.000E+12 0.00 7.300E+03 ! rev / 3.226E+14 -0.63 2.500E+04 / ! c7h14-1+o = c7h13+oh 2.615E+11 0.46 1.190E+04 ! rev / 7.000E+11 0.00 2.990E+04 / ! c7h14-2+o = c7h13+oh 1.291E+11 0.63 1.478E+04 ! rev / 7.000E+11 0.00 2.990E+04 / ! c7h14-1+oh = ch2o+c6h13-1 1.000E+11 0.00 -4.000E+03 ! rev / 0.000E+00 0.00 0.000E+00 / ! c7h14-1+oh = ch3cho+c5h11-1 1.000E+11 0.00 -4.000E+03 ! rev / 0.000E+00 0.00 0.000E+00 / ! c7h14-2+oh = ch3cho+c5h11-1 1.000E+11 0.00 -4.000E+03 ! rev / 0.000E+00 0.00 0.000E+00 / ! c7h14-2+oh = c2h5cho+pc4h9 1.000E+11 0.00 -4.000E+03 ! rev / 0.000E+00 0.00 0.000E+00 / ! c7h14-1+o = ch2cho+c5h11-1 1.000E+11 0.00 -1.050E+03 ! rev / 0.000E+00 0.00 0.000E+00 / ! c7h14-2+o = ch3cho+c5h10-1 1.000E+11 0.00 -1.050E+03 ! rev / 0.000E+00 0.00 0.000E+00 / ! c7h14-1 = pc4h9+c3h5-a 1.000E+16 0.00 7.100E+04 ! rev / 1.000E+13 0.00 0.000E+00 / ! specifying c4h7 ! c7h14-2 = c4h72-1+nc3h7 1.000E+16 0.00 7.100E+04 ! rev / 1.000E+13 0.00 0.000E+00 / ! c7h13 = c3h5-a+c4h8-1 2.500E+13 0.00 4.500E+04 ! rev / 1.000E+13 0.00 9.600E+03 / ! c7h13 = c4h71-4+c3h6 2.500E+13 0.00 4.500E+04 ! rev / 1.000E+13 0.00 9.600E+03 / ! ! Start of Mehl-Metcalfe mech on toluene, benzene etc.: ! Start of M. Mehl block. Got from Scott Skeen. From J.A. Miller ! c2h3+c2h3=c3h3+ch3 1.8e13 0.0 0.0 ! cjp 091699 adj c2h+ch3=c3h3+h 1.0e13 0.0 0.0 ! jam 2004 mm /3 c3h2+c3h3=o-c6h4+h 1.0e13 0.0 0.0 !jam c3h3+oh=c3h2+h2o 0.200e+14 0.000 8000. ! jam 2007 c3h3+oh=ch2o+c2h2 2.0e12 0.0 0.0 ! jam 2007 c3h3+oh=c2h3+hco 1.0e13 0.0 0.0 ! jam 2007 c3h3+oh=c2h4+co 2.0e13 0.0 0.0 ! jam 2007 !!mm x2 c3h3+oh=c3h2(s)+h2o 1.0e12 0.0 0.0 !jam 2007 c3h3+ch=c4h3-n+h 7.0e13 0.0 0.0 !jam c4h4+oh=ch2o+c3h3 5.0e12 0.0 0.0 ! jam c3h3+h=c3h2+h2 2.14e5 2.52 7453. ! abstraction ! pressure dependency added base value 30 torr c3h3+h=c3h2(s)+h2 2.9512e+09 1.28 13474. !bpick jul03 plog /0.03947 2.9512e+09 1.28 13474./ plog /1. 1.0965e+10 1.13 13929./ plog /10. 3.3113e+13 0.195 17579./ c3h3+h=cc3h4 8.9125e+112 -28.26 83611. !bpick jul03 plog /0.03947 8.9125e+112 -28.26 83611./ plog /1. 1.0715e+21 -2.95 2687./ plog /10. 3.2359e+18 -2.05 2053./ c4h5-2+oh=ch2oh+c3h3 3.0e12 0.0 0.0 ! jam c4h5-2+o=ch2o+c3h3 3.0e13 0.0 0.0 ! jam c4h6+c3h3=c4h5-2+c3h4-a 5.00e+12 0.000 19500.0 ! laskinet al. 2000 ! Miller& Klippenstein p=30 Torr corrected for asssociation k !c3h3+c3h3=fulvene 7.25e65 -16.015 25035. !dup c3h3+c3h3=fulvene 4.19e39 -8.958 6098. dup !c3h3+c3h3=c6h6 1.64e66 -15.902 27529. !dup c3h3+c3h3=c6h6 1.20e35 -7.435 5058. dup !wjp: 10 atm rate same as miller and klippenstein, c6h6 pe surface, jpca2003 that I got ! from Miller, but slightly different than in published paper: (WJP: same as I got from Miller 2003): c3h3+c3h3=c6h5+h 1.0467e+54 -11.88 28757. !bpick jul03 plog /0.03947 1.0467e+54 -11.88 28757./ plog /1. 1.6975e+48 -9.977 36755./ plog /10. 3.6712e+26 -3.879 28963./ ! From Scott Skeen 2011 who got it from Miller: (slightly different than in Miller and Klippenstein 2003 publication) c3h3+c3h3=c6h6 1.8189e+74 -18.14 31896. !bpick jul03 ! plog /0.03947 1.8189e+74 -18.14 31896./ !WJP: same as I got from Miller 2003 plog /0.03947 1.64e66 -15.902 27529./ !WJP: Miller& Klippenstein p=30 Torr corrected for asssociation k plog /1. 3.1609e+55 -12.55 22264./ !WJP: same as I got from Miller 2003 plog /10. 3.8888e+50 -11.01 20320./ !WJP: same as I got from Miller 2003 dup c3h3+c3h3=fulvene 6.3069e+76 -19.07 31542. !bpick jul03 ! plog /0.03947 6.3069e+76 -19.07 31542./ !WJP: same as I got from Miller and Klippenstein 2003 plog /0.03947 7.25e65 -16.015 25035./ ! WJP: Miller& Klippenstein p=30 Torr corrected for asssociation k plog /1. 1.3798e+66 -15.66 28260./ !WJP: same as I got from Miller and Klippenstein 2003 plog /10. 1.2584e+56 -12.61 23515./ !WJP: same as I got from Miller and Klippenstein 2003 dup c3h3+c3h5-a => fulvene + h + h 3.26e29 -5.397 3390. ! jam, yg, et al 2007 c3h3+c6h5ch2=naph+2h 6.03e11 0.0 0.0 !!! cst-new c4h3-n+c2h3=2 c3h3 4.0e+12 0.0 0.0 ! jam6 c4h5-2+c2h=2 c3h3 4.0e+12 0.0 0.0 ! jam6 c4h5-i+c3h3=c6h5ch2+h 2.0e12 0.0 0.0 ! jam (marinov) c4h5-i+c3h3=c6h5ch3 1.0e12 0.0 0.0 ! jam( marinov) c4h2+oh=co+c3h3 2.58e+19 -2.44 3034. ! proc comb inst 31 185-193 (2007) c6h6+h=fulvene+h 8.43e+32 -4.95 51244.0 fulvene=c6h6 2.95e+31 -4.97 88470.0 !pitz2001 fulvene=c6h5+h 8.51e+24 -2.51 113300.0 !pitz2001 ! End of M. Mehl block ! Start of Mehl-Metcalfe mech on toluene, benzene, etc: !toluene submechanism!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !based on hp lim of addition reaction from klippenstein !proc. combust. inst 31 (2007) 221-229 c6h5ch3(+m) = c6h5ch2+h(+m) 2.78e+15 0.17 9.1168e+04 low/1.00e+98 -22.855 9.9882e+04/ troe/6.547194e-02 1.511253e+01 9.999996e+09 7.596123e+07/ !based on hp lim of addition reaction from klippenstein !proc. combust. inst 31 (2007) 221-229 c6h5ch3(+m) = c6h5+ch3(+m) 1.95e+27 -3.16 1.07447e+05 low/1.00e+98 -22.966 1.2208e+05/ troe/7.054562e-01 9.999989e+09 4.599180e+02 8.213938e+09/ !oehschlager c&f (2006)195-208 c6h5ch3+o2 = c6h5ch2+ho2 2.18e+7 2.5 46045.0 !baulch,d.l.; cobos,c.j. !evaluated kinetic data for combusion modelling. supplement i !j. phys. chem. ref. data 23, 847-1033 (1994) c6h5ch3+ho2 = c6h5ch2+h2o2 3.97e+11 0.00 14069.38 !oehlschlaeger, j. phys. chem. a, vol. 110, no. 32, 2006 c6h5ch3+h = c6h5ch2+h2 6.47e+0 3.98 3384.0 !takamasa seta, masakazu nakajima, and akira miyoshi !j. phys. chem. a, 2006, 110 (15), 5081-5090 c6h5ch3+oh = c6h5ch2+h2o 1.770e+05 2.39 -602.0 !hoffmann,a.; klatt,m.; wagner,h.gg. !z. phys. chem. (neue folge) 168, 1-12 (1990) c6h5ch3+o = c6h5ch2+oh 6.3e+11 0.0 0.0 !2 parameter fit to available rate data on nist kinetic data base (online) c6h5ch3+ch3 = c6h5ch2+ch4 2.939e+11 0.0 9245.0 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c6h5ch3+hco = c6h5ch2+ch2o 3.77e+13 0.0 23787.4 !3 parameter fit from nist online data base. very limited data set. !c6h5ch3+c6h5 = c6h6+c6h5ch2 2.68e-01 3.95 877.06 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch3+c2h3 = c6h5ch2+c2h4 4.0e+12 0.0 8000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch3+c3h5-a = c6h5ch2+c3h6 1.6e+12 0.0 15100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch3+c3h3 = c6h5ch2+c3h4-p 1.6e+12 0.0 15100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch3+c4h5-i = c6h5ch2+c4h6 1.6e+12 0.0 15100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch3+c4h5-n = c6h5ch2+c4h6 1.6e+12 0.0 15100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch3+c5h5 = c6h5ch2+c5h6 1.6e+12 0.0 11100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch3+c6h5 = c6h5ch2+c6h6 7.9e+13 0.0 12000.0 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c6h5ch3+c6h5o=c6h5ch2+c6h5oh 5.43e+12 0.00 20923.0 !tst,sakai !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch3+c6h4ch3 = c6h5ch2+c6h5ch3 7.9e+13 0.0 12000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch3+oc6h4ch3 = c6h5ch2+hoc6h4ch3 1.6e+11 0.0 15100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch3+c6h5ch2oo = c6h5ch2+bzcooh 4.0e+11 0.0 14000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch3+c6h5ch2o = c6h5ch2+c6h5ch2oh 1.6e+11 0.0 11100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch3+hoc6h4ch2 = c6h5ch2+hoc6h4ch3 1.6e+11 0.0 15100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 !bounaceur likened this rates to benzene. i have corrected the !a-factor by *5/6 to account for one position missing c6h5ch3+h = c6h4ch3+h2 5.0e+8 1.0 16800.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 !bounaceur likened this rates to benzene. i have corrected the !a-factor by *5/6 to account for one position missing c6h5ch3+o = c6h4ch3+oh 1.66e+13 0.0 14700.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 !bounaceur likened this rates to benzene. i have corrected the !a-factor by *5/6 to account for one position missing c6h5ch3+oh = c6h4ch3+h2o 1.33e+8 1.42 1450.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 !bounaceur likened this rates to benzene. i have corrected the !a-factor by *5/6 to account for one position missing c6h5ch3+ho2 = c6h4ch3+h2o2 3.33e+11 0.0 28900.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 !bounaceur likened this rates to benzene. i have corrected the !a-factor by *5/6 to account for one position missing c6h5ch3+ch3 = c6h4ch3+ch4 1.6e+12 0.0 15000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch3+o = oc6h4ch3+h 1.7e+13 0.0 3600.0 !takamasa seta, masakazu nakajima, and akira miyoshi !j. phys. chem. a, 2006, 110 (15), 5081-5090 !benzene a-factor *5/6 to account for one position missing c6h5ch3+oh = hoc6h4ch3+h 110.0 3.25 5590.0 !ellis, c.; scott, m.s.; walker, r.w., !combust. flame 132, 291-304 (2003) c6h5ch3+h = c6h6+ch3 9.494e+05 2.00 944.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2 => c5h5+c2h2 6.0e+13 0.0 70000.0 !mm warning!!!!!! made irreversible !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2 = c3h3+c4h4 2.0e+14 0.0 83600.0 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c6h5ch2+o = c6h5cho+h 2.11e+14 0.0 0.0 !sakai !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c6h5ch2+o = c6h5+ch2o 1.19e+14 0.0 0.0 !sakai !hippler, h.; reihs, c.; troe, j., !symp. int. combust. proc., 23 37-43, 1991 c6h5ch2+oh = c6h5ch2oh 2.0e13 0.0 0.0 !da silva et al. !proceedings of the combustion institute 32 (2009) 287-294 !c6h5ch2+ho2 = bzcooh 3.37e+11 0.02 -3460.0 !300 < t < 700 k !c6h5ch2+ho2 = bzcooh 3.70e+37 -16.33 -67470.0 !700 < t < 2000 k !c6h5ch2+ho2 = c6h5ch2o+oh 7.48e-2 4.92 2500.0 !300 < t < 800 k !c6h5ch2+ho2 = c6h5ch2o+oh 1.19e+9 1.03 -2250.0 !800 < t < 2000 k !wkm !3 param fit to the two expressions above, !creates errors but not important. c6h5ch2+ho2 = bzcooh 6.75e+44 -17.47518 -45232.0 !wkm !chosen to improve agreement with high pressure shock tube experiments !shen et al. proceedings of the combustion institute 32 (2009) 165-172 !approximately a factor of 2 increase on da silva's number above (800 - 2000) c6h5ch2+ho2 = c6h5ch2o+oh 1.0e+13 0.0 0.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5ch2+ch3 = c6h5c2h5 1.19e+13 0.0 221.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h4ch3+o2 = oc6h4ch3+o 2.6e13 0.0 6100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h4ch3+o2 = o-c6h4o2+ch3 3.0e+13 0.0 9000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h4ch3+h = c6h5ch3 1.0e+14 0.0 0.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h4ch3+h = c6h5ch2+h 1.0e+13 0.0 0.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h4ch3+o = oc6h4ch3 1.0e+14 0.0 0.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h4ch3+oh = hoc6h4ch3 1.0e+13 0.0 0.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h4ch3+ho2 = oc6h4ch3+oh 5.0e+12 0.0 0.0 !murakami et al. !j. phys. chem. a 2007, 111, 13200-13208 !the other pathways were not included as the dissociation is dominant !throughout the regime (~95%) c6h5ch2oo(+m) = c6h5ch2+o2(+m) 4.17000e+36 -7.06798e+00 3.22350e+04 low / 1.79700e-06 5.40000e+00 -7.63000e+03/ troe /6.114198e-01 9.999806e+09 1.037924e+00 1.786062e+09/ !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oo+h = bzcooh 1.0e+14 0.0 0.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oo+ho2 = bzcooh+o2 2.0e+11 0.00 0.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oo+c6h5ch2oo = c6h5ch2oh+c6h5cho+o2 1.4e+10 0.0 -720.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oo+c6h5ch2oo = c6h5ch2o+c6h5ch2o+o2 6.3e+10 0.0 -720.0 !wkm !estimated c6h5ch2o+oh = bzcooh 2.0e13 0.0 0.0 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 !!!!!!!!!!!!!!pressure dependance!!!!!!!!!!!!!!!!!!! !c6h5ch2o = c6h5cho+h 2.73e+09 0.0 7289.0 !sakai,1atm !c6h5ch2o = c6h5+ch2o 3.29e+08 0.0 10268.0 !sakai,1atm c6h5ch2o = c6h5cho+h 1.99e+13 0.0 18728.0 !sakai,hplimit c6h5ch2o = c6h5+ch2o 8.55e+13 0.0 26017.0 !sakai,hplimit !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2o+o2 = c6h5cho+ho2 6.0e+10 0.0 1600.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 oc6h4ch3 = c6h6+co+h 7.6e+11 0.0 43800.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 oc6h4ch3+h = hoc6h4ch3 1.0e+14 0.0 0.0 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c6h5ch2+c6h5ch2 = c14h14 5.00e+12 0.0 454.0 !oehlschlaeger2005 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h14 = c14h13+h 1.00e+16 0.0 83660.0 !oehlschlaeger2005 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h14+h = c14h13+h2 3.16e+12 0.0 0.0 !oehlschlaeger2005 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h14+o2 = c14h13+ho2 2.80e+12 0.0 35000.0 !oehlschlaeger2005 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h14+o = c14h13+oh 8.40e+11 0.0 -2000.0 !oehlschlaeger2005 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h14+oh = c14h13+h2o 7.00e+09 1.0 -1100.0 !oehlschlaeger2005 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h14+ho2 = c14h13+h2o2 5.40e+11 0.0 12000.0 !oehlschlaeger2005 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h14+ch3 = c14h13+ch4 2.20e+12 0.0 9100.0 !oehlschlaeger2005 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c14h14+c3h5-a = c14h13+c3h6 2.2e+12 0.0 9100.0 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h14+c6h5ch2 = c14h13+c6h5ch3 2.20e+11 0.0 9100.0 !oehlschlaeger2005 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h14+c6h5 = c14h13+c6h6 1.06e+14 0.0 9949.0 !bounaceur2005,tablev estimated aa !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h14+c6h5o = c14h13+c6h5oh 5.43e+12 0.0 20923.0 !equal to c6h5ch3+c6h5o !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h13 = c14h12+h 7.90e+15 0.0 51864.0 !oehlschlaeger2005 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h13+o2 = c6h5cho+c6h5ch2o 3.94e+50 -11.5 4.225e+04 !c2h5+o2,a-factor*(4/5) !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h13+ho2 = c6h5ch2+c6h5cho+oh 1.920e+13 0.0 0.0 !equal to c2h5+ho2 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h12+o2 = ho2+c14h11 4.00e+13 0.0 58200.0 !equal to c2h4+o2=c2h3+ho2 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h12+h = c14h11+h2 8.42e-03 4.62 2583.0 !equal to c2h4+h=c2h3+h2 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h12+oh = c14h11+h2o 2.02e+13 0.0 5955.0 !equal to c2h4+oh=c2h3+h2o !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h12+o = c6h5co+c6h5ch2 7.95e+03 1.66 657.4 ! !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h11 => c6h5+c2h+c6h5 1.074e+25 -2.217 88474.6 ! !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c14h11+o2 = c6h5co+c6h5cho 1.70e+29 -5.31 6500.0 !equal to c2h3+o2=ch2o+hco !wkm !estimated c14h12+o = c14h11+oh 4.2e+11 0.0 -1940.0 !wkm !estimated c14h12+ho2 = c14h11+h2o2 2.7e+11 0.0 11640.0 !wkm !estimated c14h12+ch3 = c14h11+ch4 1.1e+12 0.0 8827.0 !wkm !estimated c14h12+c3h5-a = c14h11+c3h6 1.1e+12 0.0 8827.0 !wkm !estimated c14h12+c6h5o = c14h11+c6h5oh 5.43e+12 0.0 20923.0 !wkm !estimated c14h12+c6h5ch2 = c14h11+c6h5ch3 1.1e+11 0.0 8827.0 !wkm !low t chem of bibenzyl !wkm !estimated c14h13+o2 = c14h13oo 8.0e+12 0.0 0.0 !wkm !estimated c14h13+ho2 = c14h13o+oh 7.0e+12 0.0 -1000.0 !wkm !estimate from llnl n-heptane c6h5ch2+c6h5cho = c14h13o 1.0e+11 0.0 12900.0 !c7h15o-4=nc3h7cho+nc3h7 !wkm !estimated c14h13ooh+c6h5ch2 = c14h13oo+c6h5ch3 1.44e+10 0.0 17700.0 !wkm !estimate from llnl n-heptane c14h13oo+ho2 = c14h13ooh+o2 1.750e+10 0.0 -3.275e+03 !c7h15o2-1+ho2=c7h15o2h-1+o2 !wkm !estimate from llnl n-heptane c14h13oo+h2o2 = c14h13ooh+ho2 2.400e+12 0.0 1.000e+04 !h2o2+c7h15o2-1=ho2+c7h15o2h-1 !wkm !estimated c14h13o+oh = c14h13ooh 2.0e+13 0.0 0.0 !wkm !estimated from methods described in curran's n-heptane !c&f 114: 149-177 (1998) c14h13oo = c14h12ooh 2.59e+12 0.0 21374.0 !wkm !estimate from llnl n-heptane c14h12+ho2 = c14h12ooh 1.0e+11 0.0 10530.0 !wkm !estimate from llnl n-heptane c14h12ooh+o2 = c14h12o2h-1o2 8.0e+12 0.0 0.0 !wkm !estimate from llnl n-heptane c14h12o2h-1o2 = c14h11o-1o2h+oh 1.295e+12 0.0 18374.0 !wkm !estimate from llnl n-heptane c14h11o-1o2h = c6h5cho+c6h5co+oh 1.0e+16 0.0 43000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho = c6h5co+h 4.0e+15 0.0 83700.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+o2 = c6h5co+ho2 7.0e+11 0.0 39500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+h = c6h6+hco 5.8e+13 0.0 8100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+h = c6h5co+h2 4.0e+13 0.0 3200.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+o = c6h5co+oh 6.0e+12 0.0 1800.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+oh = c6h5co+h2o 7.8e+12 0.0 0.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+ho2 = c6h5co+h2o2 3.0e+12 0.0 11000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+ch3 = c6h5co+ch4 2.0e-6 5.6 1500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+c2h5 = c6h5co+c2h6 1.3e+12 0.0 7500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+c3h5-a = c6h5co+c3h6 1.3e+12 0.0 11500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+c4h5-i = c6h5co+c4h6 1.3e+12 0.0 11500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+c4h5-n = c6h5co+c4h6 1.3e+12 0.0 7500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+c5h5 = c6h5co+c5h6 1.3e+11 0.0 11500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+c6h5 = c6h5co+c6h6 1.3e+11 0.0 11500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+c6h5ch2 = c6h5co+c6h5ch3 1.3e+11 0.0 11500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+c6h5o = c6h5co+c6h5oh 1.3e+11 0.0 11500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+oc6h4ch3 = c6h5co+hoc6h4ch3 1.3e+11 0.0 11500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5cho+hoc6h4ch2 = c6h5co+hoc6h4ch3 1.3e+11 0.0 11500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5co = c6h5+co 4.0e+14 0.0 29500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+o2 = oc6h4ch3+ho2 1.0e+13 0.0 38900.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+o2 = hoc6h4ch2+ho2 2.1e+12 0.0 39700.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+h = c6h5oh+ch3 5.8e+13 0.0 8100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+h = oc6h4ch3+h2 1.2e+14 0.0 12400.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+o = oc6h4ch3+oh 1.3e+13 0.0 2900.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+oh = oc6h4ch3+h2o 1.4e+8 1.4 -960.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+ho2 = oc6h4ch3+h2o2 1.0e+12 0.0 10000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+ch3 = oc6h4ch3+ch4 1.8e+11 0.0 7700.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+c6h5 = oc6h4ch3+c6h6 4.9e+12 0.0 4400.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+c5h5 = oc6h4ch3+c5h6 4.9e+11 0.0 9400.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+c3h5-a = oc6h4ch3+c3h6 4.9e+11 0.0 9400.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+c4h5-i = oc6h4ch3+c4h6 4.9e+11 0.0 9400.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+c4h5-n = oc6h4ch3+c4h6 4.9e+11 0.0 9400.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+c6h5o = oc6h4ch3+c6h5oh 4.9e+11 0.0 9400.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+h = hoc6h4ch2+h2 1.2e+14 0.0 8400.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+o = hoc6h4ch2+oh 6.3e+11 0.0 0.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+oh = hoc6h4ch2+h2o 5.2e+9 1.0 870.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+ho2 = hoc6h4ch2+h2o2 4.0e+11 0.0 14000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+ch3 = hoc6h4ch2+ch4 1.6e+12 0.0 11100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+c3h5-a = hoc6h4ch2+c3h6 1.6e+12 0.0 15100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+c3h3 = hoc6h4ch2+c3h4-p 1.6e+12 0.0 15100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+c4h5-i = hoc6h4ch2+c4h6 1.6e+12 0.0 15100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+c4h5-n = hoc6h4ch2+c4h6 1.6e+12 0.0 11100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+c5h5 = hoc6h4ch2+c5h6 1.6e+11 0.0 15100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+c6h5 = hoc6h4ch2+c6h6 7.9e+13 0.0 12000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+c6h5o = hoc6h4ch2+c6h5oh 1.6e+11 0.0 15100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+c6h4ch3 = oc6h4ch3+c6h5ch3 7.9e+13 0.0 12000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+oc6h4ch3 = hoc6h4ch2+hoc6h4ch3 1.6e+11 0.0 15100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+c6h5ch2oo = hoc6h4ch2+bzcooh 4.0e+11 0.0 14000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch3+c6h5ch2o = hoc6h4ch2+c6h5ch2oh 1.6e+11 0.0 11100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch2+o2 = hoc6h4ch2oo 4.6e+11 0.0 -380.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch2+o2 = hoc6h4ch2o+o 6.3e+12 0.0 40000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch2+h = hoc6h4ch3 1.0e+14 0.0 0.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch2+ho2 = hoc6h4ch2ooh 5.0e+12 0.0 0.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch2+ch3 = c6h5oh+c2h4 5.0e+12 0.0 0.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch2oo = hoc6h4cho+oh 3.4e+9 1.0 37500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch2o = hoc6h4cho+h 2.0e+13 0.0 27500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4ch2o+o2 = hoc6h4cho+ho2 6.0e+10 0.0 1600.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4cho+h = hoc6h4co+h2 4.0e+13 0.0 3200.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4cho+o = hoc6h4co+oh 6.0e+12 0.0 1800.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4cho+oh = hoc6h4co+h2o 7.8e+12 0.0 0.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4cho+ho2 = hoc6h4co+h2o2 3.0e+12 0.0 11000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4cho+ch3 = hoc6h4co+ch4 2.0e-6 5.6 1500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 hoc6h4co = c6h5o+co 4.0e+14 0.0 29500.0 !wkm !estimated hoc6h4ch2o+oh = hoc6h4ch2ooh 2.0e+13 0.0 0.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+o2 = c6h5choh+ho2 1.4e+12 0.0 34000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+o2 = c6h5ch2o+ho2 2.0e+14 0.0 41400.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+h = c6h6+ch2oh 5.8e+13 0.0 8100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+h = c6h5choh+h2 8.0e+13 0.0 6400.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+o = c6h5choh+oh 4.2e+11 0.0 -2000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+oh = c6h5choh+h2o 3.9e+9 1.0 -1100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+ho2 = c6h5choh+h2o2 2.7e+11 0.0 12000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+ch3 = c6h5choh+ch4 1.1e+12 0.0 9100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+c3h3 = c6h5choh+c3h4-p 1.1e+12 0.0 13100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+c3h5-a = c6h5choh+c3h6 1.1e+12 0.0 13100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+c4h5-i = c6h5choh+c4h6 1.1e+12 0.0 13100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+c4h5-n = c6h5choh+c4h6 1.1e+12 0.0 13100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+c5h5 = c6h5choh+c5h6 1.1e+12 0.0 9100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+c6h5 = c6h5choh+c6h6 5.2e+13 0.0 10000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+c6h5o = c6h5choh+c6h5oh 1.1e+11 0.0 13100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+c6h5ch2 = c6h5choh+c6h5ch3 1.1e+11 0.0 13100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+c6h4ch3= c6h5choh+c6h5ch3 5.2e+13 0.0 10000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+oc6h4ch3 = c6h5choh+hoc6h4ch3 1.1e+11 0.0 13100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+hoc6h4ch2 = c6h5choh+hoc6h4ch3 1.1e+11 0.0 13100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2oh+c6h5ch2o = c6h5choh+c6h5ch2oh 1.1e+11 0.0 9100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5choh = c6h5cho+h 2.0e+14 0.0 23300.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5c2h5+h = c6h6+c2h5 1.20e+13 0.0 5100.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5c2h5+h = c6h5chch3+h2 3.97e+2 3.44 3120.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5c2h5+oh = c6h5chch3+h2o 5.17e+9 1.0 870.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5c2h5+o2 = c6h5chch3+ho2 1.81e+12 0.0 39740.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+o2 = c6h5ch2ch2+ho2 1.2e+13 0.0 49000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+o = c6h5chch3+oh 3.9e+9 1.0 -1100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+ho2 = c6h5chch3+h2o2 2.7e+11 0.0 12000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+ch3 = c6h5chch3+ch4 1.1e+12 0.0 9100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+c3h5-a = c6h5chch3+c3h6 1.1e+12 0.0 13100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+c4h5-i = c6h5chch3+c4h6 1.1e+12 0.0 13100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+c4h5-n = c6h5chch3+c4h6 1.1e+12 0.0 13100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+c5h5 = c6h5chch3+c5h6 1.1e+12 0.0 9100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+c6h5o = c6h5chch3+c6h5oh 1.1e+12 0.0 13100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+c6h5ch2 = c6h5chch3+c6h5ch3 1.1e+12 0.0 13100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+oc6h4ch3 = c6h5chch3+hoc6h4ch3 1.1e+11 0.0 13100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+hoc6h4ch2 = c6h5chch3+hoc6h4ch3 1.1e+11 0.0 13100.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+h = c6h5ch2ch2+h2 2.8e+7 2.0 7700.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+o = c6h5ch2ch2+oh 5.1e+13 0.0 7800.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+oh = c6h5ch2ch2+h2o 2.7e+6 2.0 400.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+ho2 = c6h5ch2ch2+h2o2 6.0e+11 0.0 17000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h5+ch3 = c6h5ch2ch2+ch4 0.3 4.0 8200.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2ch2 = c6h5c2h3+h 1.6e+13 0.0 43500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2ch2 = c2h4+c6h5 7.1e+14 0.0 43500.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5chch3+o2 = c6h5c2h3+ho2 7.0e+11 0.0 15000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2ch2+o2 = c6h5c2h3+ho2 1.5e+12 0.0 5000.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5chch3+ho2 = c6h5cho+ch3+oh 5.0e+12 0.0 0.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5ch2ch2+ho2 = c6h5ch2+ch2o+oh 5.0e+12 0.0 0.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5c2h5 = c6h5chch3+h 2.51e+15 0.0 81262.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5chch3 = c6h5c2h3+h 3.16e+13 0.0 50669.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5c2h3 = c6h6+c2h2 1.58e+11 0.0 58440.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5+c2h4 = c6h5c2h3+h 2.51e+12 0.0 6200.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5c2h3+o = c6h5+ch2cho 3.5e+13 0.0 2832.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5c2h3+h = c6h5cch2+h2 3.23e+7 2.095 15842.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5c2h3+oh = c6h5cch2+h2o 2.11e+13 0.0 4571.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5cch2+o2 = c6h5o+ch2co 1.88e+12 0.0 7469.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5cch2+h = c6h5c2h3 1.11e+16 -0.817 690.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5+c2h2 = c6h5cch2 1.10e+41 -8.61 18152.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5c2h3+h = c6h5chch+h2 5.07e+7 1.93 12951.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5c2h3+oh = c6h5chch+h2o 2.02e+13 0.0 5955.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5c2h3+o = c6h5chch+oh 7.55e+06 1.91 3736.0 !ergut et al !combustion and flame 144 (2006) 757-772 c6h5+c2h2 = c6h5chch 6.7e+34 -7.04 10987.0 !bounaceur et al !int j chem kinet 37: 25-49, 2005 c6h5c2h3+o2 = c6h5cch2+ho2 2.0e+13 0.0 57900.0 !wang et al. !c&f, 110: 173. 1994 c6h5+h(+m) = c6h6(+m) 1.0e+14 0.0 0.0 low / 6.6e+75 -16.3 7000.0 / troe / 1.0 0.1 584.9 6113.0 / h2 /2.0/ h2o /6.0/ ch4 /2.0/ co /1.5/ co2 /2.0/ !emdee et al. !j. phys. chem. 1992, 96, 2151-2161 c6h6+o2 = c6h5+ho2 6.30e+13 0.0 60000.0 !alzueta et al. !ijck 32: 498-522 (2000) c6h6+o = c6h5o+h 2.2e+13 0.0 4530.0 !alzueta et al. !ijck 32: 498-522 (2000) c6h6+o = c6h5+oh 2.0e13 0.0 14700.0 !emdee et al. !j. phys. chem. 1992, 96, 2151-2161 c6h6+h = c6h5+h2 2.50e+14 0.0 16000.0 !estimated c6h6+ch3 = c6h5+ch4 7.32e+12 0.0 18920.0 !estimated c6h6+ho2 = c6h5+h2o2 5.5e+12 0.0 28900.0 !chen&boz !j. phys. chem. a 108: 4632 - 4652 2004 c6h6+oh = c6h5+h2o 1.20 4.1 -301.0 !takamasa seta, masakazu nakajima, and akira miyoshi !j. phys. chem. a, 2006, 110 (15), 5081-5090 c6h6+oh = c6h5oh+h 132.0 3.25 5590.0 !chaos et al. !paper e26 5th us combustion meeting (western states) 2007 c6h5 => h+c4h2+c2h2 4.3e+12 0.62 77294. !chaos et al. !paper e26 5th us combustion meeting (western states) 2007 c6h5+ch2o = c6h6+hco 8.55e+4 2.19 38.0 !chaos et al. !paper e26 5th us combustion meeting (western states) 2007 c6h5+ch2o = c6h5cho+h 2.91e+4 2.09 -411.0 !chaos et al. !paper e26 5th us combustion meeting (western states) 2007 c6h5+hco = c6h6+co 8.55e+4 2.19 38.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h5+ho2 = c6h5o+oh 5.0e+12 0.0 0.0 !frank et al. !!!!mm warning!! !symp (int) combust, [proc] 1994, 25, 833. c6h5+o2 = c6h5o+o 2.6e+13 0.0 6120.0 !frank et al. !symp (int) combust, [proc] 1994, 25, 833. !c6h5+o2 = o-c6h4o2+h 3.0e+13 0.0 8980.0 !da silva and bozzelli !j phys chem 112: 3566-3575 c6h5+o2 = c6h5oo 1.86e+13 -0.22 -711.0 !da silva and bozzelli !j phys chem 112: 3566-3575 c6h5oo = c6h5o+o 1.27e+15 -0.246 38536.0 !chaos et al. !paper e26 5th us combustion meeting (western states) 2007 c6h5oo+c6h5ch3 = c6h5ooh+c6h5ch2 4.0e+11 0.0 14000.0 !wkm !estimated c6h5o+oh = c6h5ooh 2.0e+13 0.0 0.0 !chaos et al. !paper e26 5th us combustion meeting (western states) 2007 c6h5oo+c6h5oh = c6h5ooh+c6h5o 1.33e+11 0.0 14000.0 !wkm !estimated c6h5+c2h5 = c6h5c2h5 5.0e+12 0.0 0.0 !wkm !estimated c6h5+c2h3 = c6h5c2h3 5.0e+12 0.0 0.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h5oh+o2 = c6h5o+ho2 1.0e+13 0.0 38800.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h5oh+o = oc6h4oh+h 1.6e+13 0.0 3400.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h5oh+h = c6h5o+h2 1.2e+14 0.0 12400.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h5oh+o = c6h5o+oh 1.3e+13 0.0 2900.0 !!da costa et al. !!int j chem kinet 35: 503-524, 2003 !c6h5oh+oh = c6h5o+h2o 1.4e+8 1.4 -960.0 !knispel, r et al. !ber. bunsenges. phys. chem. 94: 1375 - 1379, 1990 c6h5oh+oh = c6h5o+h2o 2.95e+06 2.00 -1312 !mm !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h5oh+ho2 = c6h5o+h2o2 1.0e+12 0.0 10000.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h5oh+ch3 = c6h5o+ch4 1.8e+11 0.0 7700.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h5oh+c6h5 = c6h5o+c6h6 4.9e+12 0.0 4400.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h5oh+c3h5-a = c6h5o+c3h6 4.9e+11 0.0 9400.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h5oh+c4h5-i = c6h5o+c4h6 4.9e+11 0.0 9400.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h5oh+h = c6h4oh+h2 1.7e+14 0.0 16000.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h5oh+o = c6h4oh+oh 2.0e+13 0.0 14700.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h5oh+oh = c6h4oh+h2o 1.4e+13 0.0 4600.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h5oh+ho2 = c6h4oh+h2o2 4.0e+11 0.0 28900.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h5oh+ch3 = c6h4oh+ch4 2.0e+12 0.0 15000.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h4oh+o2 = oc6h4oh+o 2.1e+13 0.0 6100.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 c6h4oh+h = c6h5oh 1.0e+14 0.0 0.0 !da costa et al. !int j chem kinet 35: 503-524, 2003 oc6h4oh = c5h4oh+co 7.4e+11 0.0 43800.0 !wkm !reduced from 2.5e+14 !emdee et al. !j. phys. chem. 1992, 96, 2151-2161 c6h5o+h(+m)=c6h5oh(+m) 2.0e+14 0.0 0.0 low /1.0e+94 -21.84 13880. / troe /0.043 304.2 60000. 5896.4 / !xu and lin !j phys chem 110 1672-1677 2006 !wkm !a factor *0.5 to fit pyrolysis data c6h5oh = c5h6+co 4.31e15 -0.61 74115. !baulch and cobos !evaluated kinetic data for combustion modelling !j. phys. chem. ref. data 21, 411-429 (1992) !wkm !a factor reduced from 2.5e+11 to 2.0e+11 !to fit data benzene flow reactor data (lovell) mm put it back to 2.5 c6h5o = co+c5h5 2.5e+11 0.0 43900.0 !chaos et al. !paper e26 5th us combustion meeting (western states) 2007 c6h5o+h = co+c5h6 1.e+13 0.0 0.0 !chaos et al. !paper e26 5th us combustion meeting (western states) 2007 c6h5o+o = c5h5+co2 1.0e+13 0.0 0.0 !chaos et al. !paper e26 5th us combustion meeting (western states) 2007 c6h5o+o = oc6h4oh 2.6e+10 0.47 800.0 !wkm !estimated to improve agreement with !toluene flow reactor data. pathway to form !parabenzoquinone removed as it caused it to build !up and it is not seen in the experiment c6h5o+ho2 = o-oc6h5oj+oh 2.00e+12 0.0 0.0 !estimated from methods described in curran !int j chem kinet 38: 250-275, 2006 p-c6h4o2+h = p-oc6h5oj 4.0e+12 0.0 9740.0 !estimated from methods described in curran !int j chem kinet 38: 250-275, 2006 o-c6h4o2+h = o-oc6h5oj 4.0e+12 0.0 6960.0 !alzueta et al. !int j chem kinet: 30: 683-697, 1998 c6h5o+o = p-c6h4o2+h 4.25e+13 0.0 0.0 !alzueta et al. !int j chem kinet: 30: 683-697, 1998 c6h5o+o = o-c6h4o2+h 8.5e+13 0.0 0.0 !alzueta et al. !int j chem kinet: 30: 683-697, 1998 o-c6h4o2 = c5h4o+co 1.0e+12 0.0 40000.0 !alzueta et al. !int j chem kinet: 30: 683-697, 1998 p-c6h4o2 = c5h4o+co 3.7e+11 0.0 59000.0 !alzueta et al. !int j chem kinet: 30: 683-697, 1998 p-c6h4o2+h = c5h5o+co 2.5e+13 0.0 4700.0 !alzueta et al. !int j chem kinet: 30: 683-697, 1998 p-c6h4o2+h = p-c6h3o2+h2 2.0e+12 0.0 8100.0 !alzueta et al. !int j chem kinet: 30: 683-697, 1998 p-c6h4o2+o = p-c6h3o2+oh 1.4e+13 0.0 14700.0 !alzueta et al. !int j chem kinet: 30: 683-697, 1998 p-c6h4o2+oh = p-c6h3o2+h2o 1.0e+6 2.0 4000.0 !alzueta et al. !int j chem kinet: 30: 683-697, 1998 p-c6h3o2+h = p-c6h4o2 1.0e+14 0.0 0.0 !alzueta et al. !int j chem kinet: 30: 683-697, 1998 p-c6h3o2+h = 2c2h2+2co 1.0e+14 0.0 0.0 !alzueta et al. !int j chem kinet: 30: 683-697, 1998 p-c6h3o2+o = c2h2+hcco+2co 1.0e+14 0.0 0.0 !chaos et al. !paper e26 5th us combustion meeting (western states) 2007 p-c6h4o2+o = 2co+c2h2+ch2co 3.000e+13 0.0 5000.0 !!chaos et al. !!paper e26 5th us combustion meeting (western states) 2007 c5h5+h(+m) = c5h6(+m) 2.600e+14 0.0 0.0 low /4.400e+80 -18.28 12994/ troe /0.0680 400.700 4135.8 5501.9/ co /1.5/ co2 /2.0/ h2o /6.0/ h2 /2.0/ ch4 /2.0/ !c5h5+h=c5h6 1e+14 0.0 0.0 !mm nist !!!!robinson & lindstedt !c5h6=c5h5+h 3.23e49 -10.01 101150. !mm !100atm=high pressure limit !plog /1. 3.23e+49 -10.01 101150./ !plog /10. 1.358e+38 -6.536 95250./ !plog /100. 3.031e+18 -0.532 86250./ !mackie et al. !phys chem chem phys 3 2467 2001 !troe fit added by wkm (chemdis) c5h6(+m)= c3h4-a+c2h2(+m) 3.8e+17 0.0 1.04e+05 low /1.00e+98 -22.25 126321.5/ troe /1.440547e-01 5.357622e+00 3.283766e+03 6.710101e+09/ co /1.5/ co2 /2.0/ h2o /6.0/ h2 /2.0/ ch4 /2.0/ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! c5h5+ch3=c5h5ch3 1.00e+13 0.0 3000.00 !milano c5h6+ch3=c5h5ch3+h 6.31e+10 0.0 7492.00 !!! 1988per/ric621 mm !c5h5ch3+h<=>c5h6+ch3 8.80e+16 -1.05 6461.0 !plog/ 0.1 8.80e+16 -1.05 6461.0/ !plog/ 1.0 8.00e+21 -2.39 11180.0/ !plog/ 10.0 3.30e+24 -3.04 15610.0/ c5h5ch3=c6h6+h2 2.5e13 0.00 60000.0 c5h5ch3+oh=h2o+fulvene+h 1.63e+08 1.42 1451.0 !mm test c5h5ch3+ch3=ch4+fulvene+h 2.50e+11 0.0 5000.0 !pitz2001 c5h5ch3+h=h2+fulvene+h 1.20e+14 0.0 8000.0 !pitz2001 c5h5ch3+o2=ho2+fulvene+h 4.0e+13 0 37150.0 c5h5ch3+ho2=h2o2+fulvene+h 1.1e+4 2.6 12900.0 !!!c5h6+c5h5=ind+ch3 5.00e+12 0.00 20000.0 !!c5h6+c5h5=c10h10+h 3.22e+15 -1.37 16710.0 !!!c5h6 +c5h5 = phenylbutadiene + h 16.743 -1.407 23454 !!!!!!!!!!!!!current ! ! !c5h6+c5h5 =ind+ch3 2.14e25 -3.935 23108 !! !!!1.57e25 -3.935 23108 !c5h6+c5h5 =c6h6 + c4h5-n 3.0e29 -4.515 40873 !!mm x3 !c5h6+c5h5 = c6h5c2h3 + c2h3 3.6e65 -14.20 74645 !!mm x3 !c5h6+c5h5=>naph+h2+h 3.6000e+13 .000 23000.0 !milano x12 !c5h6+c5h5=>c10h10+h 1.8000e+13 .000 23000.0 !milano x6 !c5h6+c5h5=>a1c4h5+h 1.8000e+13 .000 23000.0 !milano x6 !c5h6+c5h5=>.5c6h6+.5c4h5-n+.5c6h5c2h3+.5c2h3 .5250e+17 -1.407 23454.0 !c5h5+c5h5=c10h10 5.000e+12 .000 6000.0 ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!c5h5+c5h5=>c10h9+h 2.000e+12 .000 6000.0 ! ! ! ! !!!!!!!!!!!!!!!!!test c5h6+c5h5=>a1c4h5+h 11.e+16 -1.407 23454! 5.53350e+16 -1.407 23454 cavallotti c5h5+c5h6=>ind+ch3 3.15e+25 -3.935 23108 ! 1.57398e+25 -3.935 23108 c5h5+c5h6=>c6h6+c4h5-n 3.00e+29 -4.515 40873 ! 1.48594e+29 -4.515 40873 c5h5+c5h6=>c6h5c2h3+c2h3 2.40e+65 -14.20 74645 ! 1.19399e+65 -14.20 74645 c5h5+c5h5=>c10h9+h 5.24e+14 -0.853 3650.0 c5h5+c5h5=c10h10 8e+12 0.0 3000 !!!c10h9+o2=naph+ho2 1e13 0.0 0.0 a1c4h5+h=c6h6+c4h5-n 7e12 0.0 4460 !mm review a1c4h5+h=c6h5c2h3+c2h3 7e12 0.0 4460 !mm review a1c4h5+h=c6h5cch2+c2h4 7e12 0.0 4460 !mm review a1c4h5+oh=c6h5oh+c4h5-n 780 2.88 3221 !2006set/nak5081-5090 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !c5h5+c5h6=>naph+h2+h .3000e+13 .000 23000.0 !c5h5+c5h6=>ind+ch3 .2000e+26 -3.935 23108.0 !c5h5+c5h6=>c6h6+c4h5-n .1300e+27 -3.625 38481.0 !c5h5+c5h6=>c6h5c2h3+c2h3 .2000e+56 -11.39 66311.0 !c5h5+c5h6=>.5c6h6+.5c4h5-n+.5c6h5c2h3+.5c2h3 .7000e+17 -1.407 23454.0 !c5h5+c6h6=>naph+ch3 .3000e+13 .000 23000.0 !c5h5+c5h5=>c10h9+h .2000e+13 .000 6000.0 !!milano x2 !c5h5+c5h6=>ind+ch3 .1500e+26 -3.935 23108.0 !milano !c5h5+c5h6=>c6h6+c4h5-n .9750e+26 -3.625 38481.0 !milano !c5h5+c5h6=>c6h5c2h3+c2h3 .1500e+56 -11.390 66311.0 !milano h+ind=>c6h5+.5c3h4-a+.5c3h4-p .2500e+13 .000 3000.0 oh+ind=>c6h5+c2h4+co .6000e+13 .000 .0 !!!naph+h=c10h9 5.00e+14 0.00 5000.0 !battin-leclerc2006 c10h9=naph+h 3.00e+13 0.00 39000.0 !!!!!c10h9=c6h6+c4h3-n 1.00e+13 0.00 35000.0 c10h9+h=c10h10 2e+14 0.0 0.0 !c5h5+c5h5=c6h5+c4h5-n 0.2500e+12 .000 6000.0 ! c10h10+h=c4h5-n+c6h6 2.00e+13 0.0 0.000 ! c10h10+oh=ch2chchcho+c6h6 1.00e+14 0.0 0.000 ! !!c10h10+ho2=ch2chchcho+c6h6 1.00e+14 0.0 0.000 ! !c10h10=naph+h2 2.5e14 0.00 59000.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c10h10+o2 = c10h9+ho2 4.0e+13 0 37150.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c10h10+ho2 = c10h9+h2o2 1.1e+4 2.6 12900.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c10h10+oh = c10h9+h2o 3.08e+6 2.0 0.0 c10h10+c5h5=c5h6+c10h9 1.10e+11 0.00 5505 !!mm c10h10+c4h5-n=c10h9+c4h6 0.1 4.0 0.0 !1992tsa3-8 (c3h6+h) c10h10+h = c10h9+h2 170e+3 2.50 2484 !!roy and frank, 21st international symposium !!on shockwaves, 1997 pper 1560 !c10h10+h = c10h9+h2 7.2e+13 0 3500.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c10h10+o = c10h9+oh 4.8e+4 2.71 1100.0 c10h9+ho2=>c6h5cho+c3h3+oh 5e12 0.0 0.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c10h10+c2h3 = c10h9+c2h4 0.12 4.0 0.0 !emdee et al. !j. phys. chem. 1992, 96, 2151-2161 c10h10+c6h5o = c10h9+c6h5oh 3.16e+11 0.0 8000.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c10h10+ch3 = c10h9+ch4 0.18 4.0 0.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c10h10+c6h5 = c10h9+c6h6 0.1 4.0 0.0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+o2 = c5h5+ho2 4.0e+13 0 37150.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+ho2 = c5h5+h2o2 1.1e+4 2.6 12900.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+oh = c5h5+h2o 3.08e+6 2.0 0.0 !!!!!!!!!!!!!!!!roy and frank, 21st international symposium !!!!!!!!!!!!!!!!!!on shockwaves, 1997 pper 1560 !!!!!!!!!!!!!!!!!!c5h6+h = c5h5+h2 7.2e+13 0 3500.0 !1992tsa3-8 (c3h6+h) c5h6+h = c5h5+h2 340e+3 2.50 2484 !mm x2 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+h = c2h2+c3h5-a 3.87e+36 -6.18 32890.0 !!mm/2 7.74e+36 -6.18 32890.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+o = c5h5+oh 4.8e+4 2.71 1100.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+c2h3 = c5h5+c2h4 0.12 4.0 0.0 !emdee et al. !j. phys. chem. 1992, 96, 2151-2161 c5h6+c6h5o = c5h5+c6h5oh 3.16e+11 0.0 8000.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+ch3 = c5h5+ch4 0.18 4.0 0.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+c6h5 = c5h5+c6h6 0.1 4.0 0.0 !1997bur/dvi505-514 c5h6+c3h5-a = c5h5+c3h6 5.50e+10 0.00 5505 !!mm /2 !lin j comput chem 21 415-425 2000 (WJP: 1 atm rate) c5h5 = c3h3+c2h2 1.98e+68 -15.0 124900.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h5+o = c4h5-n+co 3.2e+13 -0.17 440.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h5+o = c5h4o+h 5.8e+13 -0.02 20.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h5+oh = c5h5oh 6.5e+14 -0.85 -2730.0 dup c5h5+oh = c5h5oh 1.1e+43 -8.76 18730.0 dup c5h5+oh = c5h5oh 1.1e+59 -13.08 33450.0 dup !zhong & bozzeli j phys chem a 102: 3537 1998 c5h5+oh = c5h4oh+h 3.5e+57 -12.18 48350.0 !!!!wkm !!mm deleted (flame speed rich side) !!!!ristori et al. !!!!combust. sci. and tech. !!!!2001. vol. 167. pp. 223-256 c5h5+oh = c4h6+co 4.0e+14 0.0 4500.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h5+ho2 = c5h5o+oh 6.3e+29 -4.69 11650.0 !wkm !reduced by 50% to provide !agreement with c5h6 shock tube data !zhong & bozzeli j phys chem a 102: 3537 1998 c5h5+o2 = vk+hco 0.60e+19 -2.48 10970.0 !note vk is vinylketene. !alzueta et al. !int j chem kinet: 32: 498-522, 2000 vk+h=c3h5-a+co 6.6e+13 -0.02 2740. dup vk+h=c3h5-a+co 5.9e6 2.0 1300.0 dup !alzueta et al. !int j chem kinet: 32: 498-522, 2000 vk+o=ch2cho+hcco 3.e+8 1.45 -860. !alzueta et al. !int j chem kinet: 32: 498-522, 2000 vk+oh=c3h5-a+co2 3.0e+12 0 0 vk+oh=c2h2+hcco+h2o 2.02e+13 0.0 5933.0 !pitz2001 !lin j comput chem 21 415-425 2000 c3h3+c2h2 = c#cc*ccj 4.11e+72 -18.20 45400.0 !lin j comput chem 21 415-425 2000 c#cc*ccj = c5h5 8.0e+13 0.0 34058.3 !lin j comput chem 21 415-425 2000 c#cc*ccj+h = c5h6 1.0e+14 0.0 0.0 !lindstedt !c&f 99:551-561 (1994) c#cc*ccj+h = c5h6-l 1.0e+10 0.0 0.0 !lindstedt !c&f 99:551-561 (1994) c5h6-l+o = c#cc*ccj+oh 1.0e+10 0.0 0.0 !lindstedt !c&f 99:551-561 (1994) c5h6-l+oh = c#cc*ccj+h2o 1.0e+10 0.0 0.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c5h5oh+h = c5h4oh+h2 3.2e+12 0.0 0.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c5h5oh+h = c5h5o+h2 4.0e+13 0.0 6094.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c5h5oh+oh = c5h4oh+h2o 5.5e12 0.0 1731.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c5h5oh+oh = c5h5o+h2o 1.0e+13 0.0 1697.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c5h5oh+o = c5h4oh+oh 4.7e+11 0.0 0.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c5h5oh+o = c5h5o+oh 1.0e+13 0.0 4683.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c5h5oh+ho2 = c5h4oh+h2o2 3.6e+3 2.55 10531.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c5h5oh+ho2 = c5h5o+h2o2 1.0e+13 0.0 15800.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c5h5o = c5h4o+h 2.9e+32 -6.50 21220.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c5h5o = c4h5-n+co 1.1e+79 -19.62 66250.0 !butler and glassman !proc comb institute 32 (2009) 395-402 c5h5o = cj*cc*cc*o 2.0e+13 0.0 14338.0 !estimated from methods described in curran's n-heptane !c&f 114: 149-177 (1998) cj*cc*cc*o = c*cc*ccj*o 4.3e11 -1.05 4118.0 !wkm !analogy to c2h5+co = c2h5co c4h5-n+co = c*cc*ccj*o 1.51e11 0.0 4810.0 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 cj*cc*cc*o = c2h2+cj*cc*o 3.00e+13 0.0 43710.0 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 cj*cc*o = c2h3co 1.40e+09 0.98 32100.0 !sakai et al !proceedings of the combustion institute 32 (2009) 411-418 c2h2+hco = cj*cc*o 7.77e+06 1.41 7755.0 !alzueta & glarborg ijck 32: 498-522, 2000. c5h4oh+h = c5h5oh 1.0e+14 0.0 0.0 !alzueta & glarborg ijck 32: 498-522, 2000. c5h4oh+h = c5h4o+h2 2.1e+13 0.0 54000.0 !alzueta & glarborg ijck 32: 498-522, 2000. c5h4oh+o2 = c5h4o+ho2 3.0e+13 0.0 5000.0 !wang and brezinsky !j phys chem a 102: 1530 1998 c5h4o => co+c2h2+c2h2 5.7e+32 -6.76 68500.0 dup c5h4o => co+c2h2+c2h2 6.2e+41 -7.87 98700.0 dup !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c5h4o+h = c4h5-n+co 2.1e+61 -13.27 40810.0 !alzueta & glarborg ijck 30: 683, 1998. c5h4o+o = c4h4+co2 1.0e13 0.0 2000.0 !alzueta & glarborg ijck 32: 498-522, 2000. c5h4o+h = c5h3o+h2 2.0e+12 0.0 8100.0 !alzueta & glarborg ijck 32: 498-522, 2000. c5h4o+o = c5h3o+oh 1.4e+13 0.0 1470.0 !alzueta & glarborg ijck 32: 498-522, 2000. c5h4o+oh = c5h3o+h2o 1.1e+8 1.42 1450.0 !alzueta & glarborg ijck 32: 498-522, 2000. c5h3o+h = c5h4o 1.0e14 0.0 0.0 !chaos et al. !paper e26 5th us combustion meeting (western states) 2007 c5h3o+o2 => co2+c2h2+hcco 9.7e+58 -13.47 38180.0 !chaos et al. !paper e26 5th us combustion meeting (western states) 2007 c5h3o => c2h2+co+c2h 2.0e13 0.0 51000.0 !arends et al. j phys chem 97: 7914 1993 c5h7 = c*ccjc*c 3.2e+15 0.0 39500.0 !alzueta & glarborg ijck 32: 498-522, 2000. c5h7+h = c5h6+h2 3.6e+12 0.0 0.0 !alzueta & glarborg ijck 32: 498-522, 2000. c5h7+o = c5h6+oh 1.0e+13 0.0 0.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c5h7+oh = c5h6+h2o 2.4e+13 0.0 0.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c5h7+o2 = oc5h7o 8.9e+24 -3.80 20000.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+h = c5h7 2.4e+73 -17.85 31500.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+h = c*ccjc*c 1.1e+14 -0.16 3100.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+o = c5h5o+h 8.9e12 -0.15 590.0 dup c5h6+o = c5h5o+h 5.6e12 -0.06 200.0 dup !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+oh = c*ccjc*coh 1.1e+13 -0.07 870.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+ho2 = c5h7+o2 1.3e+15 -1.07 9530.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+hco = c5h5+ch2o 1.08e+8 1.9 16000.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+c2h3 = c6h6+ch3 2.1e+67 -16.08 42460.0 !emdee et al. !j. phys. chem. 1992, 96, 2151-2161 c5h6+c4h5-i = c5h5+c4h6 6.0e+12 0.0 0.0 !emdee et al. !!!mm !j. phys. chem. 1992, 96, 2151-2161 c5h6+c4h5-n = c5h5+c4h6 6.0e+12 0.0 0.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c*ccjc*c = c*cc*ccj 5.4e+11 -0.70 60.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) !c*cc*ccj+h = c*cc*cc 2.3e+20 -1.60 3020.0 !WJP: The above rate is about 30 times too fast in a low pressure flame at 1700K !To incorporate fall-off effect, use rate for c3h5-a + h = c3h6 (Laskin et al. 2000): c*cc*ccj +h(+m) = c*cc*cc(+m) 2.00e+14 0.00 0.0 !91tsa low / 1.33e+60 -12.00 5967.8 / troe / 0.020 1096.6 1096.6 6859.5 / h2/2/ h2o/6/ ch4/2/ co/1.5/ co2/2/ c2h6/3/ ar/0.7/ !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c*cc*cc+h = c4h6+ch3 5.2e71 -16.38 51000.0 !marinov et al. combust sci tech 116:211 1996 c*cc*cc+h = c*cc*ccj+h2 7.0e+6 2.0 5000.0 !marinov et al. combust sci tech 116:211 1996 c*cc*cc+oh = c*cc*ccj+h2o 7.0e+6 2.0 0.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c*ccjc*c+o2 = c2h3cho+ch2cho 1.2e36 -7.25 33600.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c*cc*ccj+h = c4h5-n+ch3 2.9e+26 -2.18 36770.0 !marinov et al. combust sci tech 116:211 1996 c*ccjc*c+o = c2h3cho+c2h3 2.0e+14 0.0 0.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c*cc*ccj+oh = c*cc*ccoh 1.5e13 0.0 0.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c*cc*ccj+o2 = c*ccjc*o+ch2o 8.2e+10 0.18 9140.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c*cc*ccoh+h = c4h6+ch2oh 2.5e34 -6.12 16250.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) !wkm note !hoco may not be the correct product but i believe !it is the lowest energy structure. oc5h7o+o2 = oc4h6o+hoco 6.3e+5 -7.25 33600.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) c*ccjc*coh+o2 = hoc*cc*o+ch2cho 1.2e36 -7.25 33600.0 !wkm !estimate !analogy to ic3h5cho+r reactions hoc*cc*o+oh = hoc*ccj*o+h2o 2.69e+10 0.76 -340.0 hoc*cc*o+ho2 = hoc*ccj*o+h2o2 1.00e+12 0.0 11920.0 hoc*cc*o+ch3 = hoc*ccj*o+ch4 3.98e+12 0.0 8700.0 hoc*cc*o+o = hoc*ccj*o+oh 7.18e+12 0.0 1389.0 hoc*cc*o+o2 = hoc*ccj*o+ho2 2.00e+13 0.0 40700.0 hoc*cc*o+h = hoc*ccj*o+h2 2.60e+12 0.0 2600.0 !wkm !analogy to c2h5+co=c2h5co c2h2oh+co = hoc*ccj*o 1.51e+11 0.0 4810.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) oc4h6o+h = oc4h5o+h2 2.3e+10 1.05 3279.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) oc4h6o+oh = oc4h5o+h2o 3.5e+9 1.18 -447.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) oc4h5o+o2 = o2cchooj+c2h4 1.6e+45 -9.92 20670.0 !alzueta & glarborg ijck 32: 498-522, 2000. !private communication with bozzelli (zhong's thesis) o2cchooj = hoco+co2 3.0e13 0.0 4000.0 !alzueta & glarborg ijck 32: 498-522, 2000. c*ccjc*o = c3h5-a+co 6.1e+5 0.92 -1120.0 !alzueta & glarborg ijck 32: 498-522, 2000. c*ccjc*o+o2 = c2h3cho+hoco 1.2e+36 -7.25 33600.0 hoco<=>co+oh 1.186e+14 0.13 3.646e+04 hoco<=>co2+h 8.220e+11 0.41 3.534e+04 ! end of saudi aramco mech 1.3 (however, lines from mehl-metcalfe aromatics mech have been inserted above) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!mm from pitsch naph = naph-+h 8.600e+60 -12.480 148076.00 naph+h = naph-+h2 2.650e+08 1.870 17096.08 naph+oh = naph-+h2o 9.630e+02 3.020 4373.80 naph = naph*+h 8.600e+60 -12.480 148076.00 naph+h = naph*+h2 2.650e+08 1.870 17096.08 naph+oh = naph*+h2o 9.630e+02 3.020 4373.80 naph+c2h3=naph-+c2h4 4.08e-01 4.02 8803 !! 2004tok/lin9697-9714 c6h6+c2h3 naph+c2h3=naph*+c2h4 4.08e-01 4.02 8803 !! 2004tok/lin9697-9714 c6h6+c2h3 naph*+o2 = napho+o 8.570e+20 -2.270 7189.29 !naph*+o2 => c9h6o+co+h 3.000e+13 0.000 8981.84 naph*+o = napho 1.000e+14 0.000 0.00 naph*+oh = napho+h 3.000e+13 0.000 0.00 ! naph-+o2 = napho+o 8.570e+20 -2.270 7189.29 !naph-+o2 => c9h6o+co+h 3.000e+13 0.000 8981.84 naph-+o = napho 1.000e+14 0.000 0.00 naph-+oh = napho+h 3.000e+13 0.000 0.00 ! napho = c9h7+co 2.900e+10 0.000 36424.47 napho+o => c9h6o+co+h 1.680e+14 0.000 0.00 napho+o2 => c9h6o+co+oh 6.510e+07 1.300 17667.30 ! c9h7+h=ind 1.0e14 0.0 0.0 !zhong & bozzeli j phys chem a 102: 3537 1998 ind+o2 = c9h7+ho2 4.0e+13 0 37150.0 !zhong & bozzeli j phys chem a 102: 3537 1998 ind+ho2 = c9h7+h2o2 1.1e+4 2.6 12900.0 !zhong & bozzeli j phys chem a 102: 3537 1998 ind+oh = c9h7+h2o 3.08e+6 2.0 0.0 !!!!!!!!!!!!!!!!roy and frank, 21st international symposium !!!!!!!!!!!!!!!!on shockwaves, 1997 pper 1560 !!!!!!!!!!!!!!!ind+h = c9h7+h2 7.2e+13 0 3500.0 !1992tsa3-8 (c3h6+h) ind+h = c9h7+h2 170e+3 2.50 2484 !zhong & bozzeli j phys chem a 102: 3537 1998 ind+o = c9h7+oh 4.8e+4 2.71 1100.0 !zhong & bozzeli j phys chem a 102: 3537 1998 ind+c2h3 = c9h7+c2h4 0.12 4.0 0.0 !emdee et al. !j. phys. chem. 1992, 96, 2151-2161 ind+c6h5o = c9h7+c6h5oh 3.16e+11 0.0 8000.0 !zhong & bozzeli j phys chem a 102: 3537 1998 ind+ch3 = c9h7+ch4 0.18 4.0 0.0 !zhong & bozzeli j phys chem a 102: 3537 1998 ind+c6h5 = c9h7+c6h6 0.1 4.0 0.0 ! ind+h=c3h3+c6h6 2.00e+13 0.0 0.000 !!!!mm !!ind+oh=ch2chchcho+c6h6 1.00e+14 0.0 0.000 ! c9h6o => o-c6h4+c2h2+co 3.370e+44 -8.000 108675.91 ! c9h7+o = c9h6o+h 2.800e+13 0.000 0.00 c9h7+o2 = c9h6o+oh 1.740e+07 1.300 17667.30 c9h7+ho2 => c9h6o+h+oh 1.240e+13 0.000 0.00 c9h7+oh => c9h6o+h2 4.080e+12 0.000 0.00 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! c3h3+naph=>fluorene+h .3000e+13 .000 23000.0 c5h5+naph=>c14h10+ch3 .3000e+13 .000 23000.0 c6h5+naph=>c16h10+h+h2 .3000e+13 .000 10000.0 c6h5ch2+naph=>0.28571c16h10+0.571425bin1a+ch3 .3000e+13 .000 23000.0 c2h2+c4h5-n=c6h6+h 1.65e+16 -1.01 9481 !!!2007sen/mil3740-3747 c2h2+c4h5-n=fulvene+h 1.23e+20 -2.00 1.62e04 !!!!!!!2007sen/mil3740-3747 ! End of Mehl-Metcalfe mechanism for toluene, benzene, phenol, cyclopentadiene !Pitz 2003: ! Toluene abstraction !c6h5ch3+ho2=c6h5ch2+h2o2 1.02E+04 2.50 12339.3 ! Scott & Walker, Comb. Flame 129:365-377 (2002) !c6h5ch3+ch3o2=c6h5ch2+ch3o2h 1.02E+04 2.50 12339.3 ! Analogy with toluene + ho2, Scott & Walker, Comb. Flame 129:365-377 (2002) !chemaster wed, Jan 3, 2001 from Joe Bozzelli Case 1 ! phjxo2lm, ave. barrier to phenoxy + o (Ea=41.59 kcal) ! high press rate to: PHOJ+O 1.6436E+12 0.81800 0.0 41.59 ! 1 atm rates: !c6h5 + o2 = c6h5o2 6.91e+132 -36.41 49920. ! 1.00e+00 atm, 600-2500 k, 42% err !c6h5 + o2 = yoc6jdo 5.98e+32 -6.20 20953. ! 1.00e+00 atm, 600-2500 k, 17% err !c6h5 + o2 = c6h5o+o 1.26e+35 -5.92 20501. ! 1.00e+00 atm, 600-2500 k, 18% err !c6h5 + o2 = rodc6jdo 6.59e+35 -6.36 17797. ! 1.00e+00 atm, 600-2500 k, 27% err !c6h5 + o2 = c5h5+co2 1.70e+33 -5.96 18648. ! 1.00e+00 atm, 600-2500 k, 21% err !c6h5o2 = c6h5o+o 9.59e+80 -19.82 79043. ! 1.00e+00 atm, 600-2500 k, 38% err !c6jyoo = c6h5o2 6.21e+79 -19.17 75366. ! 1.00e+00 atm, 600-2500 k, 38% err !c6jyoo = yoc6jdo 1.70e+79 -19.20 75382. ! 1.00e+00 atm, 600-2500 k, 38% err !yoc6jdo = rodc6jdo 3.91e+41 -9.00 36324. ! 1.00e+00 atm, 600-2500 k, 19% err ! 8.5 atm rates: !c6h5 + o2 = c6h5o2 5.67e+132 -35.91 53659. ! 8.50e+00 atm, 600-2500 k, 49% err !c6h5 + o2 = yoc6jdo 5.14e+39 -8.05 28271. ! 8.50e+00 atm, 600-2500 k, 16% err !c6h5 + o2 = c6h5o+o 8.21e+41 -7.74 27770. ! 8.50e+00 atm, 600-2500 k, 17% err !c6h5 + o2 = rodc6jdo 6.46e+41 -7.94 24808. ! 8.50e+00 atm, 600-2500 k, 22% err !c6h5 + o2 = c5h5+co2 2.41e+40 -7.86 26448. ! 8.50e+00 atm, 600-2500 k, 19% err !c6h5o2 = c6h5o+o 7.51e+67 -15.72 73699. ! 8.50e+00 atm, 600-2500 k, 109% err !c6jyoo = c6h5o2 5.49e+80 -19.18 75390. ! 8.50e+00 atm, 600-2500 k, 38% err !c6jyoo = yoc6jdo 1.51e+80 -19.21 75405. ! 8.50e+00 atm, 600-2500 k, 38% err !yoc6jdo = rodc6jdo 3.99e+40 -8.44 37964. ! 8.50e+00 atm, 600-2500 k, 9% err ! hcohco = hco + hco 9.01e14 0.0 64100.0 !dscp301 o260 hcohco + o2 = ho2 + hcocj*o 6.03e13 0.0 39900.0 !as ch2o+o2 [01] o259 hcohco + oh = h2o+hcocj*o 3.43e09 1.18 -447.0 !as ch2o+oh [01] o258 hcohco + o = oh + hcocj*o 4.16e11 0.57 2762.0 !as ch2o+o [01] o257 hcohco + h = h2 + hcocj*o 2.29e10 1.05 3279.0 !as ch2o+h [01] o256 hcocj*o + o2 = o*choj + co2 7.27e25 -3.97 6890.0 !ncd150 o255 hcocj*o = co + hco 4.20e12 0.0 10800.0 !bata 93boz/dea o254 ! o*choj reactions: o*choj + o = oh + co2 6.00e12 0.0 0.0 !as c3h5+oh [08] o250 o*choj + oh = h2o + co2 6.00e12 0.0 0.0 !as c3h5+oh [08] o249 o*choj = co2 + h 1.75e12 0.307 32920.0 !88lar/ste [32] o248 ! Add reactions needed to treat soot precursor species: ! c3h3 reactions: ! 30 torr !c3h3+c3h3=c6h5+h 1.05E+54 -11.88 2.876E+04 ! 30 torr, 900-2200K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c3h3+c3h3=fulvene 6.31E+76 -19.07 3.154E+04 ! 30 torr, 900-2200K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c3h3+c3h3=c*cc(c#c)*c 1.32E+77 -19.00 3.333E+04 ! 30 torr, 900-2200K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c3h3+c3h3=c6h6 1.82E+74 -18.14 3.190E+04 ! 30 torr, 900-2200K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c*cc(c#c)*c=fulvene 5.75E+76 -18.67 9.553E+04 ! 30 torr, 1200-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c*cc(c#c)*c=c6h6 6.76E+98 -24.58 1.223E+05 ! 30 torr, 1200-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c*cc(c#c)*c=c6h5+h 2.69E+84 -20.14 1.219E+05 ! 30 torr, 1200-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !fulvene=c6h6 5.75E+81 -19.36 1.215E+05 ! 30 torr, 1100-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !fulvene=c6h5+h 2.57E+97 -23.61 1.535E+05 ! 30 torr, 1100-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c6h6=c6h5+h 1.35E+108 -25.81 1.818E+05 ! 30 torr, 1300-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 ! 1 atm !c3h3+c3h3=c6h5+h 1.70E+48 -9.98 3.676E+04 ! 1 atm, 900-2200K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c3h3+c3h3=fulvene 1.38E+66 -15.66 2.826E+04 ! 1 atm, 900-2200K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c3h3+c3h3=c*cc(c#c)*c 4.89E+60 -14.02 2.573E+04 ! 1 atm, 900-2200K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c3h3+c3h3=c6h6 3.16E+55 -12.55 2.226E+04 ! 1 atm, 900-2200K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c*cc(c#c)*c=fulvene 2.34E+56 -12.55 8.641E+04 ! 1 atm, 1200-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c*cc(c#c)*c=c6h6 1.62E+53 -11.34 1.002E+05 ! 1 atm, 1200-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c*cc(c#c)*c=c6h5+h 4.17E+77 -17.68 1.335E+05 ! 1 atm, 1200-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !fulvene=c6h6 1.45E+45 -8.90 9.700E+04 ! 1 atm, 1100-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !fulvene=c6h5+h 2.24E+68 -14.65 1.426E+05 ! 1 atm, 1100-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c6h6=c6h5+h 6.31E+60 -12.40 1.481E+05 ! 1 atm, 1300-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 ! 10 atm: !c3h3+c3h3=c6h5+h 3.67E+26 -3.88 2.896E+04 ! 10 atm, 800-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c3h3+c3h3=fulvene 1.26E+56 -12.61 2.352E+04 ! 10 atm, 800-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c3h3+c3h3=c*cc(c#c)*c 1.48E+55 -12.30 2.362E+04 ! 10 atm, 800-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c3h3+c3h3=c6h6 3.89E+50 -11.01 2.032E+04 ! 10 atm, 800-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c*cc(c#c)*c=fulvene 4.90E+26 -4.14 6.542E+04 ! 10 atm, 1100-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 !c*cc(c#c)*c=c6h6 2.82E+51 -10.68 1.070E+05 ! 10 atm, 1200-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2004 !c*cc(c#c)*c=c6h5+h 3.09E+43 -7.93 1.187E+05 ! 10 atm, 1200-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2005 !fulvene=c6h6 2.95E+31 -4.97 8.847E+04 ! 10 atm, 1100-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2006 !fulvene=c6h5+h 8.51E+24 -2.51 1.133E+05 ! 10 atm, 1100-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2007 !! decide on whether to use NJIT rate or Miller-Klippenstein rate !c6h6=c6h5+h 5.50E+38 -6.18 1.320E+05 ! 10 atm, 1100-2000K, Miller and Klippenstein, submitted to J. Phys. Chem. A, 2003 ! !----------------------- MCH Reactions --------------------------------------- ! Initiation !C-C bond breaking: !Ring opening: ! WJP: From Sirjean et al., Ea should be the same as C-C bond breaking (In this case, tertary is the weakest) Tertiary C-C is 82.8 kcal for iso-octane ! Include RT for Del H to Del E? ! Can make 1 or 1-hexene. Assume equal product channels as JetSurf 2.0 ! Scott says he measures a species not even given here. mch = c7h14-2 2.5e16 0.00 82800.0 ! A- factor from Tsang 1978 for cyclohexane divided by 2 mch = c7h14-1 2.5e16 0.00 82800.0 ! A- factor from Tsang 1978 for cyclohexane divided by 2 !WJP: Ea below is too low. Should be like C-C tertiary bond breaking which is 82 kcal: !JetSurf 2.0, H. Wang: MCH ring opens at tert C-C bond to diradical carbene that isomerizes to linear hexenes: !mch = c7h14-2 4.17E+15 0.00 71000.0 ! JetSurf 2.0 HW EST !mch = c7h14-1 4.17E+15 0.00 71000.0 ! JetSurf 2.0HW EST ! WJP: We should probably keep this simple and not include short lived di-radical ! The ring opens up and an alkene is quickly formed. The diradical does not ! live long enough to react with any other species. Therefore, di-radicals are remove below. ! According to Keiffer et al. 2009 and Peukert et al. 2011, no H atoms are formed on cyclohexane decomposition. Only 1-hexene. ! So di-radicals are not decomposing and giving H atoms !updated using mch_hitt_v4.mch !WJP: these c7h14 species are diradical acyclic species named after the analogous aliphatic structures ! These reaction rates are relatively unknown.!updated using mch_hitT_v4.mch !c7h14gl = mch 1.0e08 0.86 0 !3.162277e11 0.0 0.0 !2.80317e07 1.0 0.0 !calculated !c7h14af = mch 1.0e08 0.86 0 !3.162277e11 0.0 0.0 !2.80317e07 1.0 0.0 !calculated !c7h1416 = mch 1.0e08 0.86 0 !3.162277e11 0.0 0.0 !4.65578e07 1.0 0.0 !calculated ! !mch = c7h14gl 1.253e16 0.0 86042 !mch = c7h14af 1.253e16 0.0 86042 !mch = c7h1416 2.512e16 0.0 82457 !mch = chxrad + ch3 1.26e16 0.0 87954 chxrad + ch3 = mch 6.63e14 -0.57 0.0 !H. Curran's value for radical recombination 6.63e14 ! (1.0e13 is our current rule for ch3+R=alkane; This is 1.3e13 at 1000K) !This rate is 50% higher at 1200K than Brown et al. IJCK 1984 ! C-H bond breaking: (WJP: added) ! mchr1 + h = mch 1.000e+14 0.00 0.000 !rxn rate rule for large alkane mechanisms (C5 and C4_53.6 mechs use 3.16e13) mchr2 + h = mch 1.000e+14 0.00 0.000 !2-methyl alkanes rxn rate rule use 1.0e14 for H+R=RH. Sarathy et al., Comb. Flame 2011. mchr3 + h = mch 1.000e+14 0.00 0.000 mchr4 + h = mch 1.000e+14 0.00 0.000 cychexch2 + h = mch 1.000e+14 0.00 0.000 ! ! H ATOM ABSTRACTION ! Excepted as noted, used reaction rate rules documented in the supplementary data of Sarathy et al., Comb. Flame 2011 mch + h = mchr1 + h2 6.02e05 2.40 2583.0 !tertiary rule mch + h = mchr2 + h2 2.6e06 2.40 4471.0 !secondary rule mch + h = mchr3 + h2 2.6e06 2.40 4471.0 !secondary rule mch + h = mchr4 + h2 1.3e06 2.40 4471.0 !secondary rule mch + h = cychexch2 + h2 6.65e05 2.54 6756.0 !primary rule mch + ch3 = mchr1 + ch4 6.01e-10 6.362 893.0 mch + ch3 = mchr2 + ch4 3.02 3.46 5481.0 mch + ch3 = mchr3 + ch4 3.02 3.46 5481.0 mch + ch3 = mchr4 + ch4 1.51 3.46 5481.0 mch + ch3 = cychexch2 + ch4 4.521e-01 3.65 7154.0 mch + o2 = mchr1 + ho2 1.0e13 0.0 48200.0 mch + o2 = mchr2 + ho2 4.0e13 0.0 49640.0 mch + o2 = mchr3 + ho2 4.0e13 0.0 49640.0 mch + o2 = mchr4 + ho2 2.0e13 0.0 49640.0 mch + o2 = cychexch2 + ho2 3.0e13 0.0 52290.0 ! MCH+HO2 rates from Aguilera-Iparraguirre et al. JPCA 2008 ! for C1-C4 acyclic alkanes !mch + ho2 = mchr1 + h2o2 433.2 3.01 12090 mch + ho2 = mchr1 + h2o2 6.50e-2 3.01 1.209e4 mch + ho2 = mchr2 + h2o2 1.264e+02 3.37 1.372e+04 mch + ho2 = mchr3 + h2o2 1.264e+02 3.37 1.372e+04 mch + ho2 = mchr4 + h2o2 6.320e+01 3.37 1.372e+04 mch + ho2 = cychexch2 + h2o2 2.040e+01 3.59 1.716e+04 !mch + oh = mchr1 + h2o 5.733e10 0.51 63.0 !mch + oh = mchr2 + h2o 9.34e07 1.61 -35.0 !mch + oh = mchr3 + h2o 9.34e07 1.61 -35.0 !mch + oh = mchr4 + h2o 4.67e07 1.61 -35.0 ! Sivaramakrishnan and J. V. Michael, "Shock tube measurements of high temperature rate constants for ! OH with cycloalkanes and methylcycloalkanes," Combust. Flame 156 (5) (2009) 1126-1134. ! WJP: 30% higher than LLNL rates based on n- and iso-alkanes: mch + oh = mchr1 + h2o 5.122e5 2.06 -1834.0 mch + oh = mchr2 + h2o 1.95e5 2.451 -1160.0 mch + oh = mchr3 + h2o 1.95e5 2.451 -1160.0 mch + oh = mchr4 + h2o 9.75e4 2.451 -1160.0 mch + oh = cychexch2 + h2o 2.00e7 1.763 31.8 !Argonne primary rate 2 times higher than LLNL acyclic primary rate mch + ch3o = mchr1 + ch3oh 2.29e10 0.0 2873.0 mch + ch3o = mchr2 + ch3oh 2.9e11 0.0 4571.0 mch + ch3o = mchr3 + ch3oh 2.9e11 0.0 4571.0 mch + ch3o = mchr4 + ch3oh 1.45e11 0.0 4571.0 mch + ch3o = cychexch2 + ch3oh 2.17e11 0.0 6458.0 mch + o = mchr1 + oh 3.830e5 2.41 1140.0 mch + o = mchr2 + oh 1.102e06 2.45 2830.0 mch + o = mchr3 + oh 1.102e06 2.45 2830.0 mch + o = mchr4 + oh 5.51e05 2.45 2830.0 mch + o = cychexch2 + oh 9.798e05 2.43 4750.0 mch + ch3o2 = mchr1 + ch3o2h 2.06e+02 3.12 13190.0 mch + ch3o2 = mchr2 + ch3o2h 2.04e+01 3.58 14180.0 mch + ch3o2 = mchr3 + ch3o2h 2.04e+01 3.58 14180.0 mch + ch3o2 = mchr4 + ch3o2h 1.02e+01 3.58 14180.0 mch + ch3o2 = cychexch2 + ch3o2h 6.93e-01 3.97 18280.0 mch + c2h3 = mchr1 + c2h4 2.0E+11 0. 14300. mch + c2h3 = mchr2 + c2h4 8.0E+11 0. 16800. mch + c2h3 = mchr3 + c2h4 8.0E+11 0. 16800. mch + c2h3 = mchr4 + c2h4 4.0E+11 0. 16800. mch + c2h3 = cychexch2 + c2h4 5.01E+11 0. 18000. mch + c2h5 = mchr1 + c2h6 1.00E+11 0. 7900. mch + c2h5 = mchr2 + c2h6 1.00E+11 0. 10400. mch + c2h5 = mchr3 + c2h6 1.00E+11 0. 10400. mch + c2h5 = mchr4 + c2h6 5.00E+10 0. 10400. mch + c2h5 = cychexch2 + c2h6 5.01E+10 0. 13400. ! ! MCH radical beta scission: ! WJP: unlump mche species. Use Curran IJCK 2006 rates (also + H rate constants used in new rate rules, Sarathy et al. 2011) mch1ene + h = mchr1 1.06e12 0.51 1230.0 !H ADD TO inter c=c bond to make tert radical (no rate rule, use ic4h8+h=tc4h9 (Curran IJCK 2006) ! rate will be fast because a tert radical is made mch1ene + h = mchr2 6.25e11 0.51 2620. !H ADD TO INTER C2C=C (Curran IJCK 2006) cychexene + ch3 = mchr2 1.76e04 2.48 6130.0 !C RAD ADD TO INT C=C (Curran IJCK 2006) mch2ene + h = mchr2 2.50e11 0.51 2620.0 !H ADD TO INTER C=C (Curran IJCK 2006) mch2ene + h = mchr3 2.50e11 0.51 2620.0 !H ADD TO INTER C=C (Curran IJCK 2006) mch3ene + h = mchr3 2.50e11 0.51 2620.0 !H ADD TO INTER C=C (Curran IJCK 2006) mch3ene + h = mchr4 2.50e11 0.51 2620.0 !H ADD TO INTER C=C (Curran IJCK 2006) chxdch2 + h = mchr1 1.06e12 0.51 1230.0 !H ADD TO terminal C=CC2 (Curran IJCK 2006) chxdch2 + h = cychexch2 2.50e11 0.51 2620.0 !H ADD TO INTER C=CC2 (Curran IJCK 2006) !mche + h = mchr1 4.4e12 0.0 3260 !H ADD TO INTER C=C !mche + h = mchr2 8.8e12 0.0 3260 !H ADD TO INTER C=C !cychexene + ch3 = mchr2 1.89e03 2.67 6850 !C RAD ADD TO INT C=C !mche + h = mchr3 8.8e12 0.0 3260 !H ADD TO INTER C=C !mche + h = mchr4 4.4e12 0.0 3260 !H ADD TO INTER C=C c6h111-6 = chxrad 2.75e08 1.0 6580 !CALCULATED !cyclohexane radical ! WJP: AC7H13F is c7h13-1-2 in Mani's iso-alkane mech. c7h13-1-2 is a lumped species. Radical site is not specified. ! Since it is lumped it has many beta scisson paths. Here, since we know the radical site location, it has only ! one main path. If we want to unlump, do we call it c7h13-1-2f? But this would cause complications is a surrogate mech. ! On the other hand, these radicals ! can isomerize, so we probably need to keep them for now so that we can account for isomerization. ! ! ! MCH radical ring opening: ! !WJP: MCH radical ring opening rates from Orme et al. JPCA 2006. Based on C-C bond breaking reactions in acyclic alkanes ! c6h11 = chxrad 1.0e08 0.86 5900 !2.75e08 1.0 6580 !calculated !! Listed in chx section. Same rate ! Orme et al. JPCA 2006 ac7h13f = mchr1 1.0e08 0.86 5900.0 !2.74910e+08 1.0 6580 !calculated ! Orme et al. JPCA 2006 gc7h13l = mchr2 1.0e08 0.86 5900.0 !2.74910e+08 1.0 6580 !calculated ! Orme et al. JPCA 2006 c7h132-7 = mchr2 1.0e08 0.86 8700.0 !2.74910e+08 1.0 10130 !calculated !Radical in Mehl's hexene mech ! Orme et al. JPCA 2006 c7h131-6 = mchr3 1.0e08 0.86 8500.0 !2.74910e+08 1.0 6580 !calculated! !Radical in Mehl's hexene mech ! Orme et al. JPCA 2006 kc7h13g = mchr3 1.0e08 0.86 5900.0 !2.74910e+08 1.0 6580 !calculated! Orme et al. JPCA 2006 ec7h13a = mchr4 1.0e08 0.86 5900.0 !2.74910e+08 1.0 6580 !calculated! Orme et al. JPCA 2006 ! EJS May06 - duplicate with that in chx ! hx13en6j = cyhx1n3j 1.0e08 0.86 6900 !1.62326e+09 1.0 6580 !calculated ! hx14en6j = cyhx1n4j 1.0e08 0.86 6900 !1.62326e+09 0.0 6580 !calculated c7h131-7 = cychexch2 1.0e08 0.86 1903 !4.65578e+07 1.0 9130 !calculated !Radical in Mehl's hexene mech ! WJP: eliminate di-radicals. Short lived. !x2c6h1016 = cychexene 1.0e08 0.86 1000 !2.7491e08 1.0 0.0 !calculated !x3c6h1016 = cychexene 1.0e08 0.86 1000 !2.7491e08 1.0 0.0 !calculated !isomerisation rxns ac7h13f =ac7h13c 3.67e12 -0.6 15300 !7.4131e11 0.0 21500 !1.95e+09 1.0 10002 !6200+4002 !c7h13 = c7h13 2.8e10 0.0 7500 !3.162277e11 0.0 12770 !2.56866e+08 1.0 10002 !6200+4002 gc7h13l = gc7h13i 3.67e12 -0.6 13000 !7.4131e11 0.0 21500 !7.58358e+08 1.0 8530 !6200+2330 !c7h13 = c7h13 3.67e12 -0.6 15300 !7.4131e11 0.0 21500 !1.95468e+09 1.0 10002 !6200+4002 !c7h13 = c7h13 2.8e10 0.0 31640 !1.4125375e11 0.0 15140 !6.52530e+07 1.0 11875 !5675+6200 !c7h13 = c7h13 3.67e12 -0.6 17900 !7.4131e11 0.0 21500 !1.51672e+09 1.0 10002 !6200+4002 kc7h13g = kc7h13j 3.67e12 -0.6 15300 !7.4131e11 0.0 21500 !1.17688e+09 1.0 10002 !6200+4002 ec7h13a = ec7h13d 3.67e12 -0.6 15300 !7.4131e11 0.0 21500 !1.17688e+09 1.0 11875 !5675+6200 !c7h13 = x3c7h132 equals via resonance !c7h13 = c7h13 equals via resonance !c6h11 = c6h11 3.67e12 -0.6 15300 !7.4131e11 0.0 21500 !1.95468e09 1.0 10002 !6200+4002 !newer rxn - not in previous verion !c7h1416 = c7h14-1 3.67e12 -0.6 15300 !3.162277e11 0.0 12770 ! !duplicate !c7h1416 = c7h14-1 2.8e10 0.0 25875 !1.4125375e11 0.0 15140 ! !duplicate ! remove di-radicals: !c7h1416 = c7h14-2 3.67e12 -0.6 12800 !3.162277e11 0.0 12770 ! !c7h14af = ac7h14 3.67e12 -0.6 10500 !3.162277e11 0.0 12770 !c7h14af = ec7h14 3.67e12 -0.6 12800 !3.162277e11 0.0 12770 !c7h14gl = gc7h14 3.67e12 -0.6 12800 !3.162277e11 0.0 12770 !c7h14gl = kc7h14 3.67e12 -0.6 12800 !3.162277e11 0.0 12770 !c5h9 = c5h9 3.67e12 -0.6 10000 !c5h9 = c5h9 3.56e10 0.88 31500 !46710 x16c7h12 + h = x16c7h114 + h2 1.3e06 2.4 4471 !secondary ! Verified. EJS july 07: 2o H atom abs by h as per JPCA mch [Table 5 v110: 114-131 2006] x16c7h12 + ch3 = x16c7h114 + ch4 1.51 3.46 5481 !secondary ! Verified. x16c7h12 + o = x16c7h114 + oh 5.51e05 2.45 2830 !secondary ! Verified. x16c7h12 + oh = x16c7h114 + h2o 4.67e07 1.61 -35 !secondary ! Verified. ic5h8 + h = ic5h7 + h2 1.7298e5 2.5 2492 !allylp ic5h8 + ch3 = ic5h7 + ch4 2.2098 3.5 5675 !allylp ic5h8 + oh = ic5h7 + h2o 3.12e6 2.0 -298 !allylp ic5h8 + ho2 = ic5h7 + h2o2 9.639e03 2.6 13910 !allylp ic5h8 + ch3o = ic5h7 + ch3oh 90 2.95 11987 !allylp ic5h8 + o = ic5h7 + oh 4.41e5 2.42 3150 !allylp ic5h8 + o2 = ic5h7 + ho2 3.3e12 0.0 39900 !allylp ! EJS May06 - commenting out rxn set below, as they are duplicates with those generated in chx ! ! cychexene + h = cyhx1n3j + h2 6.752e05 2.36 207 !(ax4) allyls ! cychexene + ch3 = cyhx1n3j + ch4 7.38 3.31 4002 !(ax4) allyls ! cychexene + o = cyhx1n3j + oh 1.32e06 2.43 1210 !(ax4) allyls ! cychexene + oh = cyhx1n3j + h2o 5.528e04 2.64 -1919 !(ax4) allyls ! cychexene + h = cyhx1n4j + h2 2.6e6 2.4 4471 !(ax4) s ! cychexene + ch3 = cyhx1n4j + ch4 3.02 3.46 5481 !(ax4) s ! cychexene + o = cyhx1n4j + oh 1.102e6 2.45 2830 !(ax4) s ! cychexene + oh = cyhx1n4j + h2o 9.34e07 1.61 -35 !(ax4) s aec7h12 + h = aec7h11c + h2 3.376e5 2.36 207 !allyls aec7h12 + h = aec7h11d + h2 3.376e5 2.36 207 !allyls x15c7h12 + h = x15c7h113 + h2 3.376e5 2.36 207 !allyls x15c7h12 + h = x15c7h114 + h2 3.376e5 2.36 207 !allyls gkc7h12 + h = gkc7h11j + h2 3.376e5 2.36 207 !allyls x14c5h8 + h = c*ccjc*c + h2 3.376e5 2.36 207 !allyls aec7h12 + ch3 = aec7h11c + ch4 3.69 3.31 4002 !allyls aec7h12 + ch3 = aec7h11d + ch4 3.69 3.31 4002 !allyls x15c7h12 + ch3 = x15c7h113 + ch4 3.69 3.31 4002 !allyls x15c7h12 + ch3 = x15c7h114 + ch4 3.69 3.31 4002 !allyls gkc7h12 + ch3 = gkc7h11j + ch4 3.69 3.31 4002 !allyls x14c5h8 + ch3 = c*ccjc*c + ch4 3.69 3.31 4002 !allyls aec7h12 + o = aec7h11c + oh 6.6e05 2.43 1210 !allyls aec7h12 + o = aec7h11d + oh 6.6e05 2.43 1210 !allyls x15c7h12 + o = x15c7h113 + oh 6.6e05 2.43 1210 !allyls x15c7h12 + o = x15c7h114 + oh 6.6e05 2.43 1210 !allyls gkc7h12 + o = gkc7h11j + oh 6.6e05 2.43 1210 !allyls x14c5h8 + o = c*ccjc*c + oh 6.6e05 2.43 1210 !allyls aec7h12 + oh = aec7h11c + h2o 2.764e4 2.64 -1919 !allyls aec7h12 + oh = aec7h11d + h2o 2.764e4 2.64 -1919 !allyls x15c7h12 + oh = x15c7h113 + h2o 2.764e4 2.64 -1919 !allyls x15c7h12 + oh = x15c7h114 + h2o 2.764e4 2.64 -1919 !allyls gkc7h12 + oh = gkc7h11j + h2o 2.764e4 2.64 -1919 !allyls x14c5h8 + oh = c*ccjc*c + h2o 2.764e4 2.64 -1919 !allyls x15c6h10 + h = x15c6h93 + h2 6.752e05 2.36 207 !(ax4) allyls x15c6h10 + ch3 = x15c6h93 + ch4 7.38 3.31 4002 !(ax4) allyls x15c6h10 + o = x15c6h93 + oh 1.32e06 2.43 1210 !(ax4) allyls x15c6h10 + oh = x15c6h93 + h2o 5.528e04 2.64 -1919 !(ax4) allyls x16c7h12 + h = x16c7h113 + h2 6.752e05 2.36 207 !(ax4) allyls x16c7h12 + ch3 = x16c7h113 + ch4 7.38 3.31 4002 !(ax4) allyls x16c7h12 + o = x16c7h113 + oh 1.32e06 2.43 1210 !(ax4) allyls x16c7h12 + oh = x16c7h113 + h2o 5.528e04 2.64 -1919 !(ax4) allyls x15c7h12 + h = x15c7h117 + h2 1.7298e5 2.5 2492 !allylp !use prf: c*cc*cc + h = c*cc*ccj + h2 1.7298e5 2.5 2492 !allylp aec7h12 + h = aec7h11g + h2 1.7298e5 2.5 2492 !allylp x15c7h12 + ch3 = x15c7h117 + ch4 2.2098 3.5 5675 !allylp c*cc*cc + ch3 = c*cc*ccj + ch4 2.2098 3.5 5675 !allylp aec7h12 + ch3 = aec7h11g + ch4 2.2098 3.5 5675 !allylp x15c7h12 + o = x15c7h117 + oh 4.41e05 2.42 3150 !allylp !c*cc*cc + o = c*cc*ccj + oh 4.41e05 2.42 3150 !allylp aec7h12 + o = aec7h11g + oh 4.41e05 2.42 3150 !allylp x15c7h12 + oh = x15c7h117 + h2o 3.12e06 2.0 -298 !allylp !c*cc*cc + oh = c*cc*ccj + h2o 3.12e06 2.0 -298 !allylp aec7h12 + oh = aec7h11g + h2o 3.12e06 2.0 -298 !allylp gkc7h12 + h = gkc7h11m + h2 6.651e05 2.54 6756 !primary gkc7h12 + ch3 = gkc7h11m + ch4 4.521e-1 3.65 7154 !primary gkc7h12 + o = gkc7h11m + oh 9.798e05 2.43 4750 !primary gkc7h12 + oh = gkc7h11m + h2o 5.268e09 0.97 1586 !primary gkc7h12 + h = gkc7h11i + h2 2.65e6 2.2 0.0 !allylt gkc7h12 + ch3 = gkc7h11i + ch4 4.613 3.1 2330 !allylt gkc7h12 + oh = gkc7h11i + h2o 6.14e02 3.2 -3500 !allylt !use prf: c7h14-1 + h = c7h13 + h2 3.376e05 2.36 207 !allyls !use prf: c7h14-1 + ch3 = c7h13 + ch4 3.69 3.31 4002 !allyls !use prf: c7h14-1 + oh = c7h13 + h2o 2.764e04 2.64 -1919 !allyls c7h14-1 + ho2 = c7h13 + h2o2 4.82e03 2.55 10532 !allyls c7h14-1 + ch3o = c7h13 + ch3oh 40 2.9 8609 !allyls !use prf: c7h14-1 + o = c7h13 + oh 6.6e5 2.43 1210 !allyls c7h14-1 + o2 = c7h13 + ho2 2.2e12 0.0 37220 !allyls !use prf: c7h14-2 + h = c7h13 + h2 1.7298e05 2.5 2492 !allylp !use prf: c7h14-2 + h = c7h13 + h2 3.376e05 2.36 207 !allyls !use prf: c7h14-2 + ch3 = c7h13 + ch4 4.521e-01 3.65 7154 !allylp !use prf: c7h14-2 + ch3 = c7h13 + ch4 3.69 3.31 4002 !allyls !use prf: c7h14-2 + o = c7h13 + oh 4.41e05 2.42 3150 !allylp !use prf: c7h14-2 + oh = c7h13 + h2o 3.12e06 2.0 -298 !allylp !use prf: c7h14-2 + o = c7h13 + oh 6.6e05 2.43 1210 !allyls !use prf: c7h14-2 + oh = c7h13 + h2o 2.764e04 2.64 -1919 !allyls ac7h14 + h = ac7h13c + h2 3.376e05 2.36 207 !allyls ac7h14 + ch3 = ac7h13c + ch4 3.69 3.31 4002 !allyls ac7h14 + o = ac7h13c + oh 6.6e05 2.43 1210 !allyls ac7h14 + oh = ac7h13c + h2o 2.764e04 2.64 -1919 !allyls ec7h14 + h = ec7h13d + h2 3.376e05 2.36 207 !allyls ec7h14 + ch3 = ec7h13d + ch4 3.69 3.31 4002 !allyls ec7h14 + o = ec7h13d + oh 6.6e05 2.43 1210 !allyls ec7h14 + oh = ec7h13d + h2o 2.764e04 2.64 -1919 !allyls gc7h14 + h = gc7h13i + h2 2.65e6 2.2 0.0 !allylt gc7h14 + ch3 = gc7h13i + ch4 4.613 3.1 2330 !allylt gc7h14 + oh = gc7h13i + h2o 6.14e02 3.2 -3500 !allylt kc7h14 + h = kc7h13j + h2 3.376e05 2.36 207 !allyls kc7h14 + ch3 = kc7h13j + ch4 3.69 3.31 4002 !allyls kc7h14 + o = kc7h13j + oh 6.6e05 2.43 1210 !allyls kc7h14 + oh = kc7h13j + h2o 2.764e04 2.64 -1919 !allyls ! h atom beta scissioning off ! cychexene + h = chxrad 1.32e13 0.0 3260 !h add to inter c=c ! EJS - duplicate with rxn defined in chx x15c6h10 + h = c6h11 1.32e13 0.0 3260 !h add to inter c=c !in wang c4h6 + h = c4h7 1.32e13 0.0 3260 !h add to int c=c !c7h13 + h = c7h1416 1.32e13 0.0 3260 !h add to inter c=c !dup !c7h13 + h = c7h1416 1.32e13 0.0 3260 !h add to inter c=c !dup x15c7h12 + h = c7h13 1.32e13 0.0 3260 !h add to inter c=c dup x15c7h12 + h = c7h13 1.32e13 0.0 3260 !h add to inter c=c dup x16c7h12 + h = c7h13 1.32e13 0.0 3260 !h add to inter c=c dup ! Remove di-radicals: !ec7h13a + h = c7h14af 1.32e13 0.0 3260 !h add to inter c=c aec7h12 + h = ac7h13f 1.32e13 0.0 3260 !h add to inter c=c !gc7h13l + h = c7h14gl 1.32e13 0.0 3260 !h add to inter c=c !kc7h13g + h = c7h14gl 1.32e13 0.0 3260 !h add to inter c=c ic5h8 + h = ac5h9d 1.32e13 0.0 3260 !h add to inter c=c gkc7h12 + h = gc7h13l 1.32e13 0.0 3260 !h add to inter c=c gkc7h12 + h = kc7h13g 1.32e13 0.0 3260 !h add to inter c=c ! specifying which c5h9 EJS x14c5h8 + h = c5h91-5 1.32e13 0.0 3260 !h add to inter c=c !x14c5h8 + h = c5h9 1.32e13 0.0 3260 !h add to inter c=c !c*cc*cc + h = c5h9 1.32e13 0.0 3260 !h add to inter c=c c3h6 + c2h3 = cc5h9a 1.32e13 0.0 3260 !h add to inter c=c x136c7h10 + h = x16c7h113 1.32e13 0.0 3260 !h add to inter c=c x135c6h8 + h = x15c6h93 1.32e13 0.0 3260 !h add to inter c=c x136c7h10 + h = x16c7h114 1.32e13 0.0 3260 !h add to inter c=c x135c7h10 + h = x15c7h113 1.32e13 0.0 3260 !h add to inter c=c x135c7h10 + h = x15c7h114 1.32e13 0.0 3260 !h add to inter c=c x136c7h10 + h = x15c7h117 1.32e13 0.0 3260 !h add to inter c=c acec7h10 + h = aec7h11c 1.32e13 0.0 3260 !h add to inter c=c acec7h10 + h = aec7h11d 1.32e13 0.0 3260 !h add to inter c=c ! EJS May06 - duplicate with that found in chx ! cyhx13ene + h = cyhx1n3j 1.32e13 0.0 3260 !h add to inter c=c x135c6h8 + h = hx13en6j 1.32e13 0.0 3260 !h add to inter c=c x135c6h8 + h = hx14en6j 1.32e13 0.0 3260 !h add to inter c=c !WJP: Eliminate di-radicals. Shortlived: !hx14en6j + h = x2c6h1016 1.32e13 0.0 3260 !h add to inter c=c !hx13en6j + h = x3c6h1016 1.32e13 0.0 3260 !h add to inter c=c !2012-02-10 unlump mche (WJP) ! WJP: lump methyl cyclcohexene species into mche: ! divide 1.32e13 A-factor by 3 to account for the mche concentration ! being 3 times higher because it is a lumped species with 3 isomers. !mche + h = mchr1 4.4e12 0.0 3260 !h add to inter c=c ! mchr2 and mchr3 can be made by adding to either side of the double bond, ! so the rate is double: !mche + h = mchr2 8.8e12 0.0 3260 !h add to inter c=c !mche + h = mchr3 8.8e12 0.0 3260 !h add to inter c=c !mche + h = mchr4 4.4e12 0.0 3260 !h add to inter c=c x13c6h10 + h = c6h11 1.32e13 0.0 3260 !h add to inter c=c acc7h12 + h = ac7h13c 1.32e13 0.0 3260 !h add to inter c=c x13c7h12 + h = c7h13 1.32e13 0.0 3260 !h add to inter c=c gic7h12 + h = gc7h13i 1.32e13 0.0 3260 !h add to inter c=c x24c7h12 + h = c7h13 1.32e13 0.0 3260 !h add to inter c=c cec7h12 + h =ec7h13d 1.32e13 0.0 3260 !h add to inter c=c ! EJS May06 - duplicate with those found in chx ! cyhx13ene + h = cyhx1n4j 1.32e13 0.0 3260 !h add to int c=c ! cyhx14ene + h = cyhx1n4j 1.32e13 0.0 3260 !h add to int c=c !c*cc*cc + h = c5h9 1.32e13 0.0 3260 !ac7h13f + h = c7h14af 1.32e13 0.0 4660 !h add to int tert c=c aec7h12 + h = ec7h13a 1.32e13 0.0 4660 !h add to int tert c=c ic5h8 + h = cc5h9a 1.32e13 0.0 4660 !h add to int tert c=c gkmc7h10 + h = gkc7h11m 1.32e13 0.0 4660 !h add to int tert c=c gikc7h10 + h = gkc7h11j 1.32e13 0.0 4660 !h add to int tert c=c ! Remove duplicate rxn: !metcychex + h = cychexch2 1.32e13 0.0 4660 !h add to int tert c=c ! duplicate reaction, eliminate (WJP) ! mche + h = mchr2 1.32e13 0.0 4660 !h add to int tert c=c ikc7h12 + h = kc7h13j 1.32e13 0.0 4660 !h add to inter tert c=c !c7h13 + h = c7h1416 2.64e13 0.0 2160 !h add to ext c=c !dup x16c7h12 + h = c7h13 2.64e13 0.0 2160 !h add to ext c=c dup ! specifying c5h9 c*cc*cc + h = c5h92-4 2.64e13 0.0 2160 !h add to ext c=c gkmc7h10 + h = gkc7h11i 2.64e13 0.0 2160 !h add to ext c=c !delete duplicate rxn: !metcychex + h = mchr1 2.64e13 0.0 2160 !h add to ext c=c gmc7h12 + h = gc7h13i 2.64e13 0.0 2160 !h add to ext c=c ! various rads containing carbon beta scissioning off !use prf:c4h7 + c2h4 = c6h11 1.32e4 2.48 6130 !c rad add to ext c=c ! specifying c5h9 c5h91-5 + c2h4 = c7h13 1.32e4 2.48 6130 !c rad add to ext c=c !c5h9 + c2h4 = c7h13 1.32e4 2.48 6130 !c rad add to ext c=c !new rxn ac5h9d + c2h4 = ac7h13f 1.32e4 2.48 6130 !c rad add to ext c=c cc5h9a + c2h4 = gc7h13l 1.32e4 2.48 6130 !c rad add to ext c=c !use prf: c2h4 + c3h5-a = c5h9 1.32e4 2.48 6130 !c rad add to ext c=c ! specifying c5h9 ! duplicate to new c1-c5 comment out !c2h4 + c3h5-s =c5h92-5 1.32e4 2.48 6130 !c rad add to ext c=c c2h4 + c3h5-t = ac5h9d 1.32e4 2.48 6130 !c rad add to ext c=c ! EJS May06 - duplicate with that in chx ! c2h4 + c4h5-n = hx13en6j 1.32e4 2.48 6130 !c=c rad or c-c rad add to ext c=c ! specifying c5h9 c5h91-4 + c2h4 = kc7h13g 1.32e04 2.48 6130 !3.981071706e07 0.0 6900 !sec rad add to ext double bnd ! ! c5h1014 + c2h4 = c7h1416 1.32e04 2.48 6130 !c rad add to ext c=c ! c7h1416 = c3h6 + c2h4 + c2h4 3.9e+12 0.46 29283 ! k is krev from RevAll. EJS 10oct06 But duplicate (rxn listed below already) ! ! c5h10ad + c2h4 = c7h14af 1.32e04 2.48 6130 !c rad add to ext c=c ! c7h14af = c3h6 + c2h4 + c2h4 3.71e+12 0.5 29271 ! k is krev from RevAll. EJS 10oct06 But duplicate (rxn listed below already) ! ! c5h1014 + c2h4 = c7h14gl 1.32e04 2.48 6130 !c rad add to ext c=c ! c7h14gl = c3h6 + c2h4 + c2h4 4.51e+14 0.03 29108 ! k is krev from RevAll. EJS 10oct06 But duplicate (rxn listed below already) ! ! c5h10ad + c2h4 = c7h14gl 1.32e04 2.48 6130 !c rad add to ext c=c !c7h14gl = c3h6 + c2h4 + c2h4 3.71e+12 0.5 29271 ! k is krev from RevAll. EJS 10oct06 !c2h4 + c3h6 + c2h4 = c7h1416 4.86e05 1.8 5580 !c rad add to ext c=c !c3h4-a + c4h7 = x16c7h113 4.86e05 1.8 5580 !c rad add to ext c=c !c4h6 + c3h5-a = x16c7h114 4.86e05 1.8 5580 !prim allyl rad add to ext c=c !c3h4-a + ic4h7 = x15c7h113 4.86e05 1.8 5580 !prim allyl rad add to ext c=c !c3h4-a + c3h5-a = x15c6h93 4.86e05 1.8 5580 !prim allyl rad add to ext c=c !c2h4 + c2h4 + c3h6 = c7h14af 4.86e05 1.8 5580 !c rad add to ext c=c !c2h4 + c3h6 + c2h4 = c7h14gl 3.981071706e07 0.0 6900 !sec rad add to ext double bnd !use prf: c3h6 + c4h7 = c7h13 8.8e3 2.48 6130 !c rad add to ext c=c ! specifying c4h7 !c4h71-3 + c3h6 = ec7h13a 8.8e3 2.48 6130 !c rad add to ext c=c ! WJP: Picked wrong isomer of c4h7, it is c4h71-4: c4h71-4 + c3h6 = ec7h13a 8.8e3 2.48 6130 !c rad add to ext c=c ! specifying c5h9, duplicate to that in new c1-c5 ! c3h6 + c2h3 = c5h91-4 8.8e3 2.48 6130 !c rad add to ext c=c c4h6 + c3h5-a = x15c7h117 8.8e3 2.48 6130 !c rad add to ext c=c ! commneted out - defined in chx section ! c4h6 + c2h5 = c6h11 8.8e3 2.48 6130 !c rad add to ext c=c ic5h8 + c2h5 = ac7h13c 8.8e3 2.48 6130 !c rad add to ext c=c c4h6 + nc3h7 = c7h13 8.8e3 2.48 6130 !c rad add to ext c=c dup ic5h8 + c2h5 = gc7h13i 8.8e3 2.48 6130 !c rad add to ext c=c c*cc*cc + c2h5 = c7h13 8.8e3 2.48 6130 !c rad add to ext c=c c3h5-t + c4h6 = aec7h11d 8.8e3 2.48 6130 !c rad add to ext c=c c4h6 + ic3h7 = ec7h13d 8.8e3 2.48 6130 !c rad add to ext c=c ! EJS May06 - duplicate with that found in chx ! c4h6 + c2h3 = hx14en6j 8.8e3 2.48 6130 !c=c rad or c-c rad add to ext c=c c4h6 + c2h3 = x15c6h93 8.8e3 2.48 6130 !c=c rad or c-c rad add to ext c=c x14c5h8 + c2h3 = x16c7h114 8.8e3 2.48 6130 !c=c rad or c-c rad add to ext c=c c4h6 + c3h5-s = x15c7h113 8.8e3 2.48 6130 !c=c rad or c-c rad add to ext c=c c2h3 + c*cc*cc = x15c7h114 8.8e3 2.48 6130 !c=c rad or c-c rad add to ext c=c c2h3 + x14c5h8 = gkc7h11m 8.8e3 2.48 6130 !c=c rad or c-c rad add to ext c=c ic5h8 + c2h3 = aec7h11c 8.8e3 2.48 6130 !c=c rad or c-c rad add to ext c=c c4h6 + c3h5-a = x16c7h114 8.8e3 2.48 6130 !prim allyl rad add to ext c=c c4h6 + c3h5-a = x16c7h113 8.8e3 2.48 6130 !prim allyl rad add to ext c=c c4h6 + c3h5-a = gkc7h11m 8.8e3 2.48 6130 !prim allyl rad add to ext c=c !c4h6 + c3h5-a = gkc7h11i 8.8e3 2.48 6130 !prim allyl rad add to ext c=c ! c4h814 + c3h6 = c7h1416 8.8e03 2.48 6130 !c rad add to ext c=c !c7h1416 = c3h6 + c2h4 + c2h4 8.33e+11 0.71 28834 ! k is krev from RevAll. EJS 9oct06 c4h6 + nc3h7 = c7h13 8.8e03 2.48 6130 !c rad add to ext c=c dup !c6h11 + ch3 = c7h14af 1.89e03 2.67 6850 !c rad add to int c=c x15c6h10 + ch3 = ec7h13a 1.89e03 2.67 6850 !c rad add to int c=c c4h6 + ch3 = cc5h9a 1.89e03 2.67 6850 !c rad add to int c=c x135c6h8 + ch3 = gkc7h11j 1.89e03 2.67 6850 !c rad add to int c=c x13c6h10 + ch3 = kc7h13j 1.89e03 2.67 6850 !c rad add to int c=c x125c6h8 + ch3 = aec7h11c 1.89e03 2.67 6850 !c radical adding to ketene !use prf: c4h6 + ch3 = c5h9 1.76e04 2.48 6130 !use prf: c4h6 + ch3 = c5h9 1.76e04 2.48 6130 c2h3 + c3h4-a = ic5h7 9.45e02 2.67 6850 !c=c rad or c-c rad add to int c=c c*cc*cc + c2h5 = kc7h13j 9.45e02 2.67 6850 !c rad add to int c=c ! specifying c4h7 c3h4-a + c4h71-3 = aec7h11g 9.45e02 2.67 6850 !c radical adding to ketene ! c4h814 + c3h6 = c7h14af 9.45e02 2.67 6580 !c rad add to int c=c !c7h14af = c3h6 + c2h4 + c2h4 1.0e+13 0.46 29110 ! k is krev from RevAll. EJS 9oct06 ! formation of 2 radicals from a stable species c3h5-a + c3h5-a = x15c6h10 6.63e14 -0.57 0.0 !henrys value for radical recombination ! specifying c4h7 c3h5-a + c4h71-4 = x16c7h12 6.63e14 -0.57 0.0 !henrys value for radical recombination c3h5-a + ic4h7 = x15c7h12 6.63e14 -0.57 0.0 !henrys value for radical recombination ic4h7 + c3h5-a = gkc7h12 6.63e14 -0.57 0.0 !henrys value for radical recombination x15c6h93 + ch3 = gkc7h12 6.63e14 -0.57 0.0 !henrys value for radical recombination i-c4h5 + ch3 = ic5h8 6.63e14 -0.57 0.0 !henrys value for radical recombination ! c2h4 + c2h4 = c4h814 6.63e14 -0.57 0.0 !henrys value for radical recombination ! excluded EJS 9oct06 ! c2h4 + c3h6 = c5h1014 6.63e14 -0.57 0.0 !henrys value for radical recombination !use prf: c3h5-a + pc4h9 = c7h14-1 6.63e14 -0.57 0.0 !henrys value for radical recombination ! specifying c4h7 c4h71-4 + nc3h7 = c7h14-1 6.63e14 -0.57 0.0 !henrys value for radical recombination ! specifying c5h9 c5h91-5 + c2h5 = c7h14-1 6.63e14 -0.57 0.0 !henrys value for radical recombination c4h5-n + ch3 = c*cc*cc 6.63e14 -0.57 0.0 !henrys value for radical recombination ! rates taken from nist !cychexene = cyhx13ene + h2 1.9e16 0.0 71199 !nist 1 rxn ! EJS May06 - Below rxns are duplicate with that in chx ! cychexene = c4h6 + c2h4 3.64e62 -13.8 92030 ! nist 15rxns, 1970 on used ! cyhx13ene = c6h6 + h2 2.36e19 -1.38 67530 !nist 2rxn ! EJS May06 - duplicate with that found in chx ! cyhx13ene = cyhx13n5j + h 5.01e15 0.0 72600 !nist 1rxn !use prf: cyhx13n5j = c6h6 + h 4.8e25 -3.46 33480 !nist 2rxn ! cyhx13n5j = c4h5-n + c2h2 2.51e14 0.7 41827 !nist 1rxn !give these attention x2c6h1016<=>c4h6+c2h4 2.066e+13 0.4391 38219.3 x3c6h1016<=>c2h4+c2h2+c2h4 2.066e+13 0.4391 38219.3 !c4h6 + c2h4 = x2c6h1016 4.86e05 1.8 5580 !c=c rad or c-c rad add to ext c=c !c2h4 + c2h2 + c2h4 = x3c6h1016 4.86e05 1.8 5580 !c=c rad or c-c rad add to ext c=c ! !------------------------------------------------------------------------------ !======================= CVN added reactions ================================== !------------------------------------------------------------------------------ !-------- Reactions of ic5h7 radical -------------------- !Treat ic5h7 as c2h5 radical with similar A-factor and Ea is ~6.5kcal higher for difference in BE ic5h7 + c6h5ch3 = ic5h8 + c6h5ch2 3.00E+11 0. 15500. !CVN est (Ea lower than primary H) ! specifying c5h9 ic5h7 + c5h10-1 = ic5h8 + c5h91-3 7.00E+11 0. 16000. !CVN est for Olefin ic5h7 + mch = ic5h8 + mchr1 3.01E-10 6.362 9900. !analogy to mch+ch3 abstr : A factor/2 and Ea+9kcal ic5h7 + mch = ic5h8 + mchr2 1.51E+00 3.46 14500. !analogy to mch+ch3 abstr : A factor/2 and Ea+9kcal ic5h7 + mch = ic5h8 + mchr3 1.51E+00 3.46 14500. !analogy to mch+ch3 abstr : A factor/2 and Ea+9kcal ic5h7 + mch = ic5h8 + mchr4 7.55E-01 3.46 14500. !analogy to mch+ch3 abstr : A factor/2 and Ea+9kcal ic5h7 + mch = ic5h8 + cychexch2 2.26E-01 3.65 16150. !analogy to mch+ch3 abstr : A factor/2 and Ea+9kcal ic5h7 + c2h4 = ic5h8 + c2h3 6.32E+02 3.13 81800. !TSA86 for C2H4+C2H5 abstr: Ea+6.5k ic5h7 + c3h6 = ic5h8 + c3h5-a 1.00E+11 0. 16300. !Ea(c2h6+c2h5=c3h5-a)+6.5k ic5h7 + ic4h8 = ic5h8 + ic4h7 6.00E+11 0. 16000. !CVN est for Olefin ic5h7 + ch2o = ic5h8 + hco 5.50E+03 2.81 31000. !TSA86 for CH2O+C2H5 + 6.5k ic5h7 + c*cc*cc = ic5h8 + c*cc*ccj 3.00E+11 0. 16000. !CVN est for Olefin ic5h7 + c4h6 = ic5h8 + c4h5-n 3.16E+02 3.13 81800. !same as c2h4 but A/2 ! specifying c4h7 ic5h7 + c4h8-1 = ic5h8 + c4h71-3 5.00E+11 0. 16000. !CVN est for Olefin ic5h7 + c2h6 = ic5h8 + c2h5 6.00E+11 0. 19900. !iOctane rule ic5h7 + c6h5cho = ic5h8 + c6h5co 1.30E+06 1.78 14900. !ch3cho+ch3 abstr: A/2, Ea+9kcal ic5h7 + ic5h8 = ic5h8 + ic5h7 3.00E+11 0. 16000. ! Self-reaction ic5h7 + c6h6 = ic5h8 + c6h5 6.31E+11 0. 68700. !Zhang89 (c6h6+c2h5) +6.5k ic5h7 + cychexene = ic5h8 + cyhx1n4j 3.69E+00 3.31 13000. !ch3+cychexene: A/2, Ea+9k ic5h7 + cychexene = ic5h8 + cyhx1n3j 3.69E+00 3.31 13000. !ch3+cychexene: A/2, Ea+9k ic5h7 + c5h6 = ic5h8 + c5h5 1.10E+11 0. 23031. !Burcat97 for CY13PD+C3H5-a ic5h7 + ch3cho = ic5h8 + ch3co 1.30E+06 1.78 14900. !ch3cho+ch3 abstr: A/2, Ea+9kcal ic5h7 + c6h5oh = ic5h8 + c6h5o 1.44E+01 3.1 6935. !c6h5oh+c3h5-a TSA87 ic5h7 + c6h12-1 = ic5h8 + c6h11 9.00E+11 0. 16000. !CVN est for Olefin ic5h7 + c2h3cho = ic5h8 + c2h3co 1.30E+06 1.78 14900. !ch3cho+ch3 abstr: A/2, Ea+9kcal ic5h7 + c2h3chcho = ic5h8 + c*cc*c*o 1.00E+12 0. 0. !CVN est ic5h7 + h = ic5h8 1.99E+14 0. 0. !TSA91 for c3h5-a+h ic5h7 + ch3 = c4h7c2h3 1.02E+14 -0.32 549. !TSA91 for ac3h5+ch3 ic5h7 + ic5h7 = (ic5h7)2 1.00E+13 0. 0. !TSA90 for c2h3+c2h3 ic5h7 + c2h5 = c5h9c2h3 1.02E+14 -0.32 549. !TSA91 for ac3h5+ch3 ! !--------------------- Reactions of c6h5ch2 radical --------------------- !Use similar A-factor as in ic5h7 or c2h5, and Ea ~1kcal higher than ic5h7 !use rev c6h5ch2 + c5h10-1 = c6h5ch3 + c5h9 7.00E+11 0. 17000. c6h5ch2 + mch = c6h5ch3 + mchr1 3.01E-10 6.362 10900. c6h5ch2 + mch = c6h5ch3 + mchr2 1.51E+00 3.46 15500. c6h5ch2 + mch = c6h5ch3 + mchr3 1.51E+00 3.46 15500. c6h5ch2 + mch = c6h5ch3 + mchr4 7.55E-01 3.46 15500. c6h5ch2 + mch = c6h5ch3 +cychexch2 2.26E-01 3.65 17150. ! c6h5ch2 + c3h6 = c6h5ch3 + c3h5-a 1.00E+11 0. 17300. !Duplicate: in toluene mech c6h5ch2 + ic4h8 = c6h5ch3 + ic4h7 6.00E+11 0. 17000. !c6h5ch2 + ch2o = c6h5ch3 + hco 5.50E+03 2.81 32000. !Duplicate: in toluene mech c6h5ch2 + c*cc*cc = c6h5ch3 +c*cc*ccj 3.00E+11 0. 17000. !c6h5ch2 + c4h6 = c6h5ch3 + c4h5-n 3.16E+02 3.13 82800. !Duplicate: in toluene mech ! specifying c4h7 c6h5ch2 + c4h8-1 = c6h5ch3 + c4h71-3 5.00E+11 0. 17000. c6h5ch2 + c2h6 = c6h5ch3 + c2h5 6.00E+11 0. 20900. !c6h5ch2 + c6h5cho = c6h5ch3 + c6h5co 1.30E+06 1.78 15900. !Duplicate: in toluene mech c6h5ch2 + cychexene = c6h5ch3 + cyhx1n4j 3.69E+00 3.31 14000. c6h5ch2 + cychexene = c6h5ch3 + cyhx1n3j 3.69E+00 3.31 14000. c6h5ch2 + ch3cho = c6h5ch3 + ch3co 1.30E+06 1.78 15900. c6h5ch2 + c6h12-1 = c6h5ch3 + c6h11 9.00E+11 0. 17000. c6h5ch2 + c2h3cho = c6h5ch3 + c2h3co 1.30E+06 1.78 15900. c6h5ch2 + ch3 = ebz 1.19E+13 0 913 !91Brand/Hippler ! !----------- Reactions of c2h3chcho radical ------------------------- !Based on ic5h7: A-factor / 3.5 due to secondary carbon, Ea + 2kcal for BE difference c2h3chcho + c6h5ch3 = ac3h5cho + c6h5ch2 8.57E+10 0. 17500. ! specifying c5h9 c2h3chcho + c5h10-1 = ac3h5cho + c5h91-3 2.00E+11 0. 18000. c2h3chcho + mch = ac3h5cho + mchr1 8.59E-11 6.362 11900. c2h3chcho + mch = ac3h5cho + mchr2 4.31E-01 3.46 16500. c2h3chcho + mch = ac3h5cho + mchr3 4.31E-01 3.46 16500. c2h3chcho + mch = ac3h5cho + mchr4 2.16E-01 3.46 16500. c2h3chcho + mch = ac3h5cho + cychexch2 6.46E-02 3.65 18150. c2h3chcho + c2h4 = ac3h5cho + c2h3 1.81E+02 3.13 83800. c2h3chcho + c3h6 = ac3h5cho + c3h5-a 2.86E+10 0. 18300. c2h3chcho + ic4h8 = ac3h5cho + ic4h7 1.71E+11 0. 18000. c2h3chcho + ch4 = ac3h5cho + ch3 2.46E-02 4.14 61000. c2h3chcho + c*cc*cc = ac3h5cho + c*cc*ccj 8.57E+10 0. 18000. c2h3chcho + c4h6 = ac3h5cho + c4h5-n 9.03E+01 3.13 83800. ! specifying c4h7 c2h3chcho + c4h8-1 = ac3h5cho + c4h71-3 1.43E+11 0. 18000. c2h3chcho + c2h6 = ac3h5cho + c2h5 1.71E+11 0. 21900. c2h3chcho + c6h5cho = ac3h5cho + c6h5co 3.71E+05 1.78 16900. c2h3chcho + ic5h8 = ac3h5cho + ic5h7 8.57E+10 0. 18000. c2h3chcho + c6h6 = ac3h5cho + c6h5 1.80E+11 0. 70700. ! Ver k9 ! c2h3chcho + cychexene = ac3h5cho + cyhx1n4j 2.0e+11 0. 10400. ! Test using ic8 rate for sec H abs by c2h5 ! Ver k8 - commented out the rxn altogether ! Ver k7 - using rate below ! c2h3chcho + cychexene = ac3h5cho + cyhx1n4j 1.05e-1 3.31 20000. ! EJS 27thJune06 A-factor further reduced and Ea increased ! To match Lemaire's expt data ! Ver k6 - using rate below ! c2h3chcho + cychexene = ac3h5cho + cyhx1n4j 2.6e-1 3.31 15000. ! EJS 26thJune06 A-factor reduced from 1.05e+00, 75% reduction ! To match Lemaire's expt data ! all previous versions and now verl1 - rate below c2h3chcho + cychexene = ac3h5cho + cyhx1n4j 1.05E+00 3.31 15000. ! Orignial rate used from mch. No ref c2h3chcho + cychexene = ac3h5cho + cyhx1n3j 1.05E+00 3.31 15000. c2h3chcho + c5h6 = ac3h5cho + c5h5 3.14E+10 0. 25031. c2h3chcho + ch3cho = ac3h5cho + ch3co 3.71E+05 1.78 16900. c2h3chcho + c6h5oh = ac3h5cho + c6h5o 4.11E+00 3.1 8935 c2h3chcho + c6h12-1 = ac3h5cho + c6h11 2.57E+11 0. 18000. c2h3chcho + c2h3cho = ac3h5cho + c2h3co 3.71E+05 1.78 16900. c2h3chcho + ch3 = c*cc*c*o + ch4 2.00E+12 0. 0. !CVN est c2h3chcho + ch3o2 = c*cc*c*o + ch3o2h 1.00E+12 0. 0. !CVN est c2h3chcho + c6h5ch2 = c*cc*c*o + c6h5ch3 1.00E+12 0. 0. !CVN est c2h3chcho + c2h3chcho = ac3h5cho + c*cc*c*o 1.00E+12 0. 0. !CVN est c2h3chcho + h = ac3h5cho 1.00E+14 0. 0. !CVN est c2h3chcho + ch3 = c2h5coc2h3 1.20E+13 0. 0. !CVN est ! !---------------------- Reactions of tc4h9 radical ------------------ tc4h9 + c3h6 = ic4h10 + c3h5-a 3.01E-05 4.9 33258. !TSA91 tc4h9 + ch2o = ic4h10 + hco 3.25E+09 0. 14883. !TSA90 tc4h9 + c2h5 = ic4h10 + c2h4 2.20E+14 -0.75 0. !TSA90 tc4h9 + tc4h9 = ic4h10 + ic4h8 2.50E+12 0. 0. !WAR84 ! !--------------------- Reaction of c5h9 radical ---------------------------- !This is resonantly stabilized radical from PRF mechanism (not from MCH mechanism) ! resonantly stable form is c5h91-3 (new c1-c5 listing) !Use same rate coefficients as in ic5h7 species c5h91-3 + c6h5ch3 = c5h10-1 + c6h5ch2 3.00E+11 0. 15500. !CVN est (Ea lower than primary H) c5h91-3 + c5h10-1 = c5h10-1 + c5h91-3 7.00E+11 0. 16000. !CVN est for Olefin c5h91-3 + mch = c5h10-1 + mchr1 3.01E-10 6.362 9900. !analogy to mch+ch3 abstr : A factor/2 and Ea+9kcal c5h91-3 + mch = c5h10-1 + mchr2 1.51E+00 3.46 14500. !analogy to mch+ch3 abstr : A factor/2 and Ea+9kcal c5h91-3 + mch = c5h10-1 + mchr3 1.51E+00 3.46 14500. !analogy to mch+ch3 abstr : A factor/2 and Ea+9kcal c5h91-3 + mch = c5h10-1 + mchr4 7.55E-01 3.46 14500. !analogy to mch+ch3 abstr : A factor/2 and Ea+9kcal c5h91-3 + mch = c5h10-1 + cychexch2 2.26E-01 3.65 16150 !analogy to mch+ch3 abstr : A factor/2 and Ea+9kcal c5h91-3 + c2h4 = c5h10-1 + c2h3 6.32E+02 3.13 81800. !TSA86 for C2H4+C2H5 abstr: Ea+6.5k c5h91-3 + c3h6 = c5h10-1 + c3h5-a 1.00E+11 0. 16300. !Ea(c2h6+c2h5=c3h5-a)+6.5k c5h91-3 + ic4h8 = c5h10-1 + ic4h7 6.00E+11 0. 16000. !CVN est for Olefin c5h91-3 + ch2o = c5h10-1 + hco 5.50E+03 2.81 31000. !TSA86 for CH2O+C2H5 + 6.5k c5h91-3 + c*cc*cc = c5h10-1 + c*cc*ccj 3.00E+11 0. 16000. !CVN est for Olefin c5h91-3 + c4h6 = c5h10-1 + c4h5-n 3.16E+02 3.13 81800. !same as c2h4 but A/2 ! specifying c4h7 c5h91-3 + c4h8-1 = c5h10-1 + c4h71-3 5.00E+11 0. 16000. !CVN est for Olefin c5h91-3 + c2h6 = c5h10-1 + c2h5 6.00E+11 0. 19900. !iOctane rule c5h91-3 + c6h5cho = c5h10-1 + c6h5co 1.30E+06 1.78 14900. !ch3cho+ch3 abstr: A/2, Ea+9kcal ! Duplicate to new c1-c5 ! c5h91-3 + h2o2 = c5h10-1 + ho2 8.70E+09 0. 10500. !TSA86(c2h5+h2o2) + 6.5k c5h91-3 + c6h6 = c5h10-1 + c6h5 6.31E+11 0. 68700. !Zhang89 (c6h6+c2h5) +6.5k c5h91-3 + ho2 = c*cc*cc + h2o2 2.00E+12 0. 0. !CVN est c5h91-3 + ch3 = c*cc*cc + ch4 2.00E+12 0. 0. !CVN est c5h91-3 + ch3o2 = c*cc*cc + ch3o2h 2.00E+12 0. 0. !CVN est c5h91-3 + ic5h7 = c*cc*cc + ic5h8 2.00E+12 0. 0. !CVN est c5h91-3 + c6h5ch2 = c*cc*cc + c6h5ch3 2.00E+12 0. 0. !CVN est c5h91-3 + h = c5h10-1 1.99E+14 0. 0. !TSA91 for c3h5-a+h ! !-------------------- Additional reactions -------------------------- ! EJS May06 - ho2 addition below are duplicates with those in chx ! ho2 + cychexene = h2o2 + cyhx1n3j 8.00E+12 0. 16000. !CVN est Olefin+HO2 : 2E12 0.0 16000. per H ! ho2 + cychexene = h2o2 + cyhx1n4j 8.00E+12 0. 16000. !CVN est Olefin+HO2 : 2E12 0.0 16000. per H c6h5 + c2h5 = ebz 1.00E+13 0. 0. !CVN est ic5h7 + ho2 = ic5h6oj + oh 7.00E+12 0. -1000. !generic, skipp the intermediate rooh specie ch2o + c4h5-n = ic5h6oj 2.00E+12 0. 9000. !CVN est based on ch2o+c2h5, c*cjc*c written as c4h5-n to avoid extra species ! specifying c4h7 c4h71-4 + c2h3 = c4h7c2h3 2.00E+13 0. 0. !CVN est, c4h7 here is c*cjcc c4h5-n + c2h5 = c4h7c2h3 1.60E+13 0. 0. !TSA86 for c2h5+c2h3, the radical c*cjc*c is written here as c4h5-n ! specifying c5h9 c5h91-5 + c2h3 = c5h9c2h3 2.00E+13 0. 0. !CVN est, c5h9 here is c*cjccc c4h5-n + nc3h7 = c5h9c2h3 9.64E+12 0. 0. !TSA86 for nc3h7+c2h3, the radical c*cjc*c is written here as c4h5-n ! !--------------------- RO2+RH reactions ----------------------------- c2h5o2 + c6h5ch3 = c2h5o2h + c6h5ch2 1.02E+04 2.5 12339.3 ! = c6h5ch3+ch3o2 nc3h7o2 + c6h5ch3 = nc3h7o2h + c6h5ch2 1.02E+04 2.5 12339.3 ! = c6h5ch3+ch3o3 ic3h7o2 + c6h5ch3 = ic3h7o2h + c6h5ch2 1.02E+04 2.5 12339.3 ! = c6h5ch3+ch3o3 ic4h9o2 + c6h5ch3 = ic4h9o2h + c6h5ch2 1.02E+04 2.5 12339.3 ! = c6h5ch3+ch3o3 pc4h9o2 + c6h5ch3 = pc4h9o2h + c6h5ch2 1.02E+04 2.5 12339.3 ! = c6h5ch3+ch3o3 tc4h9o2 + c6h5ch3 = tc4h9o2h + c6h5ch2 1.02E+04 2.5 12339.3 ! = c6h5ch3+ch3o3 ! ! specifying c5h9 ! Duplicate to new c1-c5 ! ch3o2 + c5h10-1 = ch3o2h + c5h91-3 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a c2h5o2 + c5h10-1 = c2h5o2h + c5h91-3 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a nc3h7o2 + c5h10-1 = nc3h7o2h + c5h91-3 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a ic3h7o2 + c5h10-1 = ic3h7o2h + c5h91-3 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a ic4h9o2 + c5h10-1 = ic4h9o2h + c5h91-3 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a pc4h9o2 + c5h10-1 = pc4h9o2h + c5h91-3 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a tc4h9o2 + c5h10-1 = tc4h9o2h + c5h91-3 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a ! !ch3o2 + mch = ch3o2h + mchr1 3.61E+03 2.55 11532. !=k(ho2+mch) , Ea+1 kcal/mol c2h5o2 + mch = c2h5o2h + mchr1 3.61E+03 2.55 11532. !=k(ho2+mch) , Ea+1 kcal/mol nc3h7o2 + mch = nc3h7o2h + mchr1 3.61E+03 2.55 11532. !=k(ho2+mch) , Ea+1 kcal/mol ic3h7o2 + mch = ic3h7o2h + mchr1 3.61E+03 2.55 11532. !=k(ho2+mch) , Ea+1 kcal/mol ic4h9o2 + mch = ic4h9o2h + mchr1 3.61E+03 2.55 1153. !=k(ho2+mch) , Ea+1 kcal/mol pc4h9o2 + mch = pc4h9o2h + mchr1 3.61E+03 2.55 11532. !=k(ho2+mch) , Ea+1 kcal/mol tc4h9o2 + mch = tc4h9o2h + mchr1 3.61E+03 2.55 11532. !=k(ho2+mch) , Ea+1 kcal/mol ! !ch3o2 + mch = ch3o2h + mchr2 1.93E+04 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol c2h5o2 + mch = c2h5o2h + mchr2 1.93E+04 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol nc3h7o2 + mch = nc3h7o2h + mchr2 1.93E+04 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol ic3h7o2 + mch = ic3h7o2h + mchr2 1.93E+04 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol ic4h9o2 + mch = ic4h9o2h + mchr2 1.93E+04 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol pc4h9o2 + mch = pc4h9o2h + mchr2 1.93E+04 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol tc4h9o2 + mch = tc4h9o2h + mchr2 1.93E+04 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol ! !ch3o2 + mch = ch3o2h + mchr3 1.93E+04 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol c2h5o2 + mch = c2h5o2h + mchr3 1.93E+04 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol nc3h7o2 + mch = nc3h7o2h + mchr3 1.93E+04 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol ic3h7o2 + mch = ic3h7o2h + mchr3 1.93E+04 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol ic4h9o2 + mch = ic4h9o2h + mchr3 1.93E+04 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol pc4h9o2 + mch = pc4h9o2h + mchr3 1.93E+04 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol tc4h9o2 + mch = tc4h9o2h + mchr3 1.93E+04 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol ! !ch3o2 + mch = ch3o2h + mchr4 9.64E+03 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol c2h5o2 + mch = c2h5o2h + mchr4 9.64E+03 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol nc3h7o2 + mch = nc3h7o2h + mchr4 9.64E+03 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol ic3h7o2 + mch = ic3h7o2h + mchr4 9.64E+03 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol ic4h9o2 + mch = ic4h9o2h + mchr4 9.64E+03 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol pc4h9o2 + mch = pc4h9o2h + mchr4 9.64E+03 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol tc4h9o2 + mch = tc4h9o2h + mchr4 9.64E+03 2.6 14910. !=k(ho2+mch) , Ea+1 kcal/mol ! !ch3o2 + mch = ch3o2h + cychexch2 2.38E+04 2.55 17494. !=k(ho2+mch) , Ea+1 kcal/mol c2h5o2 + mch = c2h5o2h + cychexch2 2.38E+04 2.55 17494. !=k(ho2+mch) , Ea+1 kcal/mol nc3h7o2 + mch = nc3h7o2h + cychexch2 2.38E+04 2.55 17494. !=k(ho2+mch) , Ea+1 kcal/mol ic3h7o2 + mch = ic3h7o2h + cychexch2 2.38E+04 2.55 17494. !=k(ho2+mch) , Ea+1 kcal/mol ic4h9o2 + mch = ic4h9o2h + cychexch2 2.38E+04 2.55 17494. !=k(ho2+mch) , Ea+1 kcal/mol pc4h9o2 + mch = pc4h9o2h + cychexch2 2.38E+04 2.55 17494. !=k(ho2+mch) , Ea+1 kcal/mol tc4h9o2 + mch = tc4h9o2h + cychexch2 2.38E+04 2.55 17494. !=k(ho2+mch) , Ea+1 kcal/mol ! c2h5o2 + ic4h8 = c2h5o2h + ic4h7 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a ! ch3o2 + c*cc*cc = ch3o2h + c*cc*ccj 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a c2h5o2 + c*cc*cc = c2h5o2h + c*cc*ccj 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a ! ch3o2 + c6h5cho = ch3o2h + c6h5co 3.00E+12 0. 12000. !CVN est c2h5o2 + c6h5cho = c2h5o2h + c6h5co 3.00E+12 0. 12000. !CVN est ! ch3o2 + ic5h8 = ch3o2h + ic5h7 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a c2h5o2 + ic5h8 = c2h5o2h + ic5h7 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a ! ch3o2 + h2o2 = ch3o2h + ho2 1.32E+04 2.5 9560. !CVN estimation c2h5o2 + h2o2 = c2h5o2h + ho2 1.32E+04 2.5 9560. !CVN estimation nc3h7o2 + h2o2 = nc3h7o2h + ho2 1.32E+04 2.5 9560. !CVN estimation ic3h7o2 + h2o2 = ic3h7o2h + ho2 1.32E+04 2.5 9560. !CVN estimation ! !---------------------------- RO2+RO2 reactions ----------------------------- c6h5ch2oo + ho2 = phch2ooh + o2 1.75E+11 0 -1711.0 ! New cvn k=5e11 0. -1711. !c6h5ch2+ho2=c6h5ch2ooh 5.04e58 -14.18 15750.0 !ncdc54 o689 ! phch2ooh=phch2oj+oh 4.0e15 0.0 44.00 !A-factor from Chen&Boz. isobut+o2, JPC 104,9715 (2000), Ea is del U298 ! Correct error in Ea: (should be 44000 not 44): WJP 2-1-2007 (note A from Che&Boz is for C*C(C.)CQ => C*C(C.)CO. + OH) phch2ooh=c6h5ch2o+oh 4.0e15 0.0 44000.0 !A-factor from Chen&Boz. isobut+o2, JPC 104,9715 (2000), Ea is del U298 ! ch3o2 + c6h5ch2oo = ch3o + c6h5ch2o + o2 1.40E+16 -1.61 1860. ! c2h5o2 + c5h11o2-1 = c2h5o + c5h11o-1 + o2 1.40E+16 -1.61 1860. c2h5o2 + c5h11o2-2 = c2h5o + c5h11o-2 + o2 1.40E+16 -1.61 1860. c2h5o2 + c6h5ch2oo = c2h5o + c6h5ch2o + o2 1.40E+16 -1.61 1860. ! nc3h7o2 + c5h11o2-1 = nc3h7o + c5h11o-1 + o2 1.40E+16 -1.61 1860. nc3h7o2 + c5h11o2-2 = nc3h7o + c5h11o-2 + o2 1.40E+16 -1.61 1860. nc3h7o2 + c6h5ch2oo = nc3h7o + c6h5ch2o + o2 1.40E+16 -1.61 1860. ! ic3h7o2 + c5h11o2-1 = ic3h7o + c5h11o-1 + o2 1.40E+16 -1.61 1860. ic3h7o2 + c5h11o2-2 = ic3h7o + c5h11o-2 + o2 1.40E+16 -1.61 1860. ic3h7o2 + c6h5ch2oo = ic3h7o + c6h5ch2o + o2 1.40E+16 -1.61 1860. ! ic4h9o2 + c5h11o2-1 = ic4h9o + c5h11o-1 + o2 1.40E+16 -1.61 1860. ic4h9o2 + c5h11o2-2 = ic4h9o + c5h11o-2 + o2 1.40E+16 -1.61 1860. ic4h9o2 + c6h5ch2oo = ic4h9o + c6h5ch2o + o2 1.40E+16 -1.61 1860. ! pc4h9o2 + c5h11o2-1 = pc4h9o + c5h11o-1 + o2 1.40E+16 -1.61 1860. pc4h9o2 + c5h11o2-2 = pc4h9o + c5h11o-2 + o2 1.40E+16 -1.61 1860. pc4h9o2 + c6h5ch2oo = pc4h9o + c6h5ch2o + o2 1.40E+16 -1.61 1860. ! tc4h9o2 + c5h11o2-1 = tc4h9o + c5h11o-1 + o2 1.40E+16 -1.61 1860. tc4h9o2 + c5h11o2-2 = tc4h9o + c5h11o-2 + o2 1.40E+16 -1.61 186. tc4h9o2 + c6h5ch2oo = tc4h9o + c6h5ch2o + o2 1.40E+16 -1.61 1860. ! !------------------ c*cc*cc abstraction reactions ----------------------- o + c*cc*cc = oh + c*cc*ccj 5.24E+11 0.7 5884 !prf mech for abstraction from C*CC ! Duplicate reaction to Metcalfe-Mehl toluene mech ! oh + c*cc*cc = h2o + c*cc*ccj 3.12E+06 2 -298 !prf mech for abstraction from C*CC o2 + c*cc*cc = ho2 + c*cc*ccj 4.00E+12 0 39900 !prf mech for abstraction from C*CC c2h5 + c*cc*cc = c2h6 + c*cc*ccj 1.00E+11 0 9800 !prf mech for abstraction from C*CC ho2 + c*cc*cc = h2o2 + c*cc*ccj 1.50E+11 0 14190 !prf mech for abstraction from C*CC ! !12/25/04 CVN -Updated low T MCH kinetics from lowTmch_v3.mech !============ Low temperature chemistry for MCH oxidation =========== ! ! Check the need to include cyclohexene low T chemistry ! Check the need to include further reactions of methyl cyclohexene(mche) and cyclic ethers ! Intra radical H transfer in QOOH type MCH radicals is expected to be very slow due to the ring structure ! !--- cychexch2+o2 system --- !cychexch2+o2 = chxdch2+ho2 3.0E+13 0.0 6400. !abstr ! cychexch2+o2 = chxch2oo 2.0E+12 0.0 0.0 ! CVN est. !5-mem ! EJS july 07: Direct elimination of HO2 and olefin from ro2 added: chxch2oo = chxdch2 + ho2 3.85E+12 0. 29000. ! Ranzi et al (2006) ! a-factor /2 - for consistency with chx ! !chxch2oo = chxj1ch2q 6.0E+11 0.0 24100. !ic8 Curran et al., tert C-H, no adj. for no. of rotors ! fixed A-factor: don't know why it was 6 times too high (WJP) !chxch2oo = chxj1ch2q 1.0E+11 0.0 23700. !ic8 Curran et al., degen=1, tert C-H, no adj. for no. of rotors chxch2oo = chxj1ch2q 1.0E+11 0.0 24100. !iso-alkane Sarathy et al. 2011, degen=1, tert C-H, no adj. for no. of rotors, acyclic isomerization chxdch2+ho2 = chxj1ch2q 1.6E+11 0.0 7700. chxj1ch2q = mchyo23+oh 1.35E+13 0.0 13400. !mchyo23 is a lumped species with a 3 ring cyclic ether !6-mem !chxch2oo = chxj2ch2q 1.8E+12 0.0 20850. !ic8 Curran et al., adj for one rotor not tied up ! above a-factor looks like is should be 5.0e10 then increased by one rotor not tied up based on ic8 curran et al., so about 4.e11 !chxch2oo = chxj2ch2q 3.0e11 0.0 20850. !ic8 Curran et al., factor of 6 adj for one rotor not tied up !chxch2oo = chxj2ch2q 1.5e11 0.0 20850. !ic8 Curran et al., factor of 3 adj for one rotor not tied up chxch2oo = chxj2ch2q 7.5e10 0.0 20450. !iso-alkane Sarathy et al. 2011, factor of 3 adj for one rotor not tied up !chxj2ch2q = chxyco-2+oh 4.0E+12 0.0 19500. !WJP: source of rate unknown chxj2ch2q = chxyco-2+oh 7.5e10 0.0 15250.0 !4-membered cyclic ether formation, iso-alkane Sarathy et al. 2011 ! beta scission for gamma radical: ! use to get decompostion rate of chxj2ch2q: !cychexene+ch2ooh = chxj2ch2q 5.84e3 2.36 8360.0 ! Analogy to ch3+c3h6=ic4h9, Curran, Alkyl decomp., IJCK, 2004, submitted. !ch2o+oh = ch2ooh 1.0e13 0.0 0.0 !WJP estimate for radical-radical addition. chxj2ch2q => cychexene+ch2o+oh 2.60e+14 0.036 33448.5 !Forward rate from reverse of cychexene+ch2ooh = chxj2ch2q !7-mem (add?) ! chxch2oo = chxj3ch2q 1.8E+12 0.0 19050. !7-mem isom, ic8 Curran et. al. , adj for number of rotors ! chxj3ch2q = chxyco-2+oh 4.0E+12 0.0 19500. ! !--- mchr1+o2 system --- ! !mchr1+o2 = mche+ho2 1.2E+14 0.0 8100. !abstr !mchr1+o2 = mche+ho2 1.2E+12 0.0 8100. !abstr ! !mchr1+o2 = mch1oo 1.5E+12 0.0 0.0 mchr1+o2 = mch1oo 1.41E+13 0.0 0.0 ! Tertiary site rule, Sarathy et al. rule, iso-alkanes, Comb. Flame 2011 !5-mem ! EJS july 07: Direct elimination of HO2 and olefin from ro2 added: mch1oo = chxdch2 + ho2 3.85E+12 0. 29000. ! Ranzi et al (2006) ! a-factor /2 - for consistency with chx !mch1oo = mch1ene + ho2 3.85E+12 0. 29000. ! Ranzi et al (2006) ! a-factor /2 - for consistency with chx !mch1oo = mch1ene + ho2 1.13E+05 2.5 27397. ! Fernandes et al. Zador, PCCP 2009 for chxo2j => cychexene + ho2, 50 bar rate. mch1oo = mch1ene + ho2 1.13E+04 2.5 27397. ! Fernandes et al. Zador, PCCP 2009 for chxo2j => cychexene + ho2, 50 bar rate. ! WJP: Reduced by a factor of 10 because HO2 elimination can only occur if the -OO and the -H ! are in the same plane (MM). This is rarely the case. !No pressure dependence since rate constant is approximate ! !mch1oo = mch1qx 1.8E+12 0.0 29400. ! A- factor should be 3.0e11? The TST is outside the cyclohexane ring !mch1oo = mch1qx 3.0E+11 0.0 29400. ! 5 mem, primary C-H, Curran et al. rule, iso-Octane, Comb. Flame mch1oo = mch1qx 3.0E+11 0.0 29000. ! 5 mem, primary C-H, Sarathy et al. rule, iso-alkanes, Comb. Flame 2011 !mch1oo = mch1qj2 2.0E+13 0.0 26850. !Sec C-H !mch1oo = mch1qj2 4.0e11 0.0 29350. !Sec C-H, degen=4, 5-mem, Ea+2.5 kcal from Gulati & Walker !mch1oo = mch1qj2 2.5e11 0.0 27500. !Sec C-H, degen=4, 5-mem, A-factor times 0.6, Ea+0.6kcal from Handford-Styring and Walker. mch1oo = mch1qj2 5.6E-05 4.9 24191.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q2j, 50 bar rate. !Reduce rate because the OO group is axial (ch3 group is equilateral) !and the C-H is pointing equilateral. Reduced by an arbitrary factor of 2 ! WJP: Will not use PLOG rates from cyclohexane at this time. If this is done, will need to add chemically activated channels from cyclohexyl+o2 too. !PLOG/ 1 1.33E+12 -0.3 28800 / !PLOG/ 1 6.65E+11 -0.3 28800 / !PLOG/ 2 9.45E+00 6.7 58646 / !PLOG/ 5 1.01E-05 5.5 28557 / !PLOG/ 10 1.18E-10 6.7 23443 / !PLOG/ 20 1.87E-06 5.4 24113 / !PLOG/ 30 4.76E-06 5.2 23948 / !PLOG/ 40 1.12E-05 5.1 23956 / !PLOG/ 50 5.6E-05 4.9 24191 / mch1qx = mchyo23+oh 4.0E+12 0.0 17000. !mchyo23 is a lumped species chxdch2+ho2 = mch1qx 8.0E+10 0.0 6000. !mch1qj2 = mchyo23+oh 6.3E+12 0.0 15900. mch1qj2 = mchyo23+oh 8.61E+14 -0.7 13133.0 ! Fernandes et al. Zador, PCCP 2009 for chx1q2j => chxyo12 + oh, 50 bar rate. ! WJP: unlump mche: mch1ene+ho2 = mch1qj2 8.0E+10 0.0 6000. !mche+ho2 = mch1qj2 8.0E+10 0.0 6000. !6-mem !mch1oo = mch1qj3 2.0E+13 0.0 20850. ! Curran et al. C&F2002, Adj a-factor for rotors not tied up. !mch1oo = mch1qj3 5.0e10 0.0 23350. ! Curran et al. C&F2002, sec C-H, Ea+2.5kcal from Gulati and Walker !mch1oo = mch1qj3 1.9e11 0.0 24100. ! Curran et al. C&F2002, sec C-H, A-factor times 3.7 & Ea+3.2kcal from Handford-String and Walker mch1oo = mch1qj3 5.66E+02 2.7 21637.0 ! 50 atm rate from Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q3j !PLOG/ 1 4.10E+00 3.4 20707. / !PLOG/ 2 3.11E+00 3.4 20685. / !PLOG/ 5 8.60E+03 2.3 22079. / !PLOG/ 10 2.34E+03 2.5 21866. / !PLOG/ 20 1.07E+03 2.6 21742. / !PLOG/ 30 7.03E+02 2.7 21670. / !PLOG/ 40 6.25E+02 2.7 21653. / !PLOG/ 50 5.66E+02 2.7 21637. / ! mch1qj3 = mchyo24+oh 4.0E+12 0.0 19500. !4-membered cyclic ethers are not formed in MCH !mch1qj3 = oh + c7ene-one 7.62e16 -0.43 27904.2 ! calculated from reverse rate of mchj2q4ene = mch2qj4 using ChemRev mch1qj3 = oh + c7ene-one 3.8e16 -0.43 27904.2 ! calculated from reverse rate of mchj2q4ene = mch2qj4 using ChemRev !mch1qj3 = c6h11cho1+oh !7-mem ! mch1oo = mch1qj4 1.0E+13 0.0 19050. !mch1oo = mch1qj4 3.12E+09 0.0 24050.0 ! Curran et al. C&F2002, sec C-H, Ea+5.0kcal from Gulati and Walker mch1oo = mch1qj4 1.1E+10 0.0 24400.0 ! Curran et al. C&F2002, sec C-H, A-factor times 3.5 & Ea+5.3kcal from Handford-String & Walker mch1qj4 = mchyo25+oh 3.3E+12 0.0 18300. !added 5.3kcal to form boat form from chair Ea~13kcal !product mchyo14 written as mchyo25 to avoid additional rxns ! !--- mchr2+o2 system --- !mchr2+o2 = mche+ho2 9.0E+13 0.0 7530. !CVN: abstraction rate based on Evans/Polani !mchr2+o2 = mche+ho2 9.0E+11 0.0 7530. !CVN: abstraction rate based on Evans/Polani ! mchr2+o2 = mch2oo 1.75E+14 -0.7 -506.0 ! Fernandes et al. Zador, PCCP 2009 for chxrad+o2=chxo2j, 50 bar rate !mchr2+o2 = mch2oo 3.0E+12 0.0 0.0 !Wu, circa 1987 Total rate of cyclohexane +o2 divided into product channels !5 member ! EJS july 07: Direct elimination of HO2 and olefin from ro2 added: mch2oo = mch2ene + ho2 5.65E+04 2.5 27397. ! Fernandes et al. Zador, PCCP 2009 for chxo2j => cychexene + ho2, 50 bar rate ! a-factor /2 - for consistency with chx !mch2oo = mch1ene + ho2 5.65E+04 2.5 27397. ! Fernandes et al. Zador, PCCP 2009 for chxo2j => cychexene + ho2, 50 bar rate ! a-factor /2 - for consistency with chx mch2oo = mch1ene + ho2 5.65E+03 2.5 27397. ! Fernandes et al. Zador, PCCP 2009 for chxo2j => cychexene + ho2, 50 bar rate ! a-factor /2 - for consistency with chx ! WJP: Reduced further by a factor of 10 because HO2 elimination can only occur if the -OO and the -H ! are in the same plane (MM). This only occurs if the methyl group is in the equalateral position ! which is not the lowest energy conformer. !mch2oo = mch2ene + ho2 3.85E+12 0. 29000. ! Ranzi et al (2006) ! a-factor /2 - for consistency with chx !mch2oo = mch1ene + ho2 3.85E+12 0. 29000. ! Ranzi et al (2006) ! a-factor /2 - for consistency with chx ! !mch2oo = mch2qj3 1.0E+13 0.0 26850. !Curran et al. Isooctane, CF2002, A-factor adjusted for # of rotors !mch2oo = mch2qj3 2.00E+11 0. 29350.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+2.5kcal from Gulati and Walker. mch2oo = mch2qj3 5.6E-05 4.9 24191.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q2j, 50 bar rate ! a-factor /2 - for consistency with chx. !mch2oo = mch2qj3 1.2E+11 0.0 27500.0 !Curran et al. Isooctane, CF2002, sec C-H, A-factor times 0.6, Ea+0.6kcal from Handford-Styring and Walker. !mch2oo = mch2qj1 5.0E+12 0.0 24100. !Curran et al. Isooctane, CF2002, A-factor adjusted for # of rotors !mch2oo = mch2qj1 1.00E+11 0.0 26600.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+2.5kcal from Gulati and Walker !mch2oo = mch2qj1 6.2e10 0.0 24700.0 !Curran et al. Isooctane, CF2002, tert C-H, A-factor times 0.6, Ea+0.6kcal from Handford-Styring and Walker. mch2oo = mch2qj1 5.6E-05 4.9 24191.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q2j, 50 bar rate ! !Divide A-factor by 2 compared to chx. Rate is slower because the most favorable position is when !OO is axial and the H being pulled off is equilateral. !However, rate is faster because C-H is tertiary. Assume these 2 effects cancel out. !mch2qj3 = mchyo23+oh 6.3E+12 0.0 15900. ! Green et al. JPCA 2003; Adjusted A-factors for # of rotors. mch2qj3 = mchyo23+oh 8.61E+14 -0.7 13133.0 ! Fernandes et al. Zador, PCCP 2009 for chx1q2j => chxyo12 + oh, 50 bar rate !WJP, 2012-02-10: unlump mche mch2ene+ho2 = mch2qj3 8.0E+10 0.0 7000. ! CVN: HO2 addition to double bond. !mche+ho2 = mch2qj3 8.0E+10 0.0 7000. ! CVN: HO2 addition to double bond. !mch1ene+ho2 = mch2qj1 8.0E+10 0.0 7000. ! CVN: HO2 addition to double bond. mch2qj1 = mch1ene+ho2 3.48E+23 -3.2 21603.0 ! Fernandes et al. Zador, PCCP 2009 for chx1q2j => cychexene + ho2, 50 bar rate mch2qj1 = mchyo23+oh 8.61E+14 -0.7 13133.0 ! Fernandes et al. Zador, PCCP 2009 for chx1q2j => chxyo12 + oh, 50 bar rate !mche+ho2 = mch2qj1 8.0E+10 0.0 7000. ! CVN: HO2 addition to double bond. !6 member h transfer ! factor of 48 for one rotor not tied up: !mch2oo = mch2qx 1.8E+12 0.0 24400. !Curran et al. Isooctane, CF2002, A-factor adjusted for # of rotors !mch2oo = mch2qx 2.25e11 0.0 24400. !Curran et al. Isooctane, CF2002, A-factor adjusted for # of rotors !mch2oo = mch2qx 1.1e11 0.0 24400. !Curran et al. Isooctane, CF2002, A-factor adjusted by 3 for # of rotors !mch2oo = mch2qx 1.1e11 0.0 16500. !Curran et al. Isooctane, CF2002, A-factor adjusted by 3 for # of rotors !Reduce Ea for abstraction by 7.6 kcal from methyl group compared to abstracting ! from a ring CH2 group, according Yang et al. CF2010 (WJP): !mch2oo = mch2qx 8.4E-03 4.9 27191.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q2j, 50 bar rate ! a-factor x 3/4 - for consistency with chx. ! Add 3 kcal for primary C-H instead of secondary (ave of diff in bond strength and Ea's from HO2 + alkanes mch2oo = mch2qx 1.92e6 1.82 19720.0 !Davis and Pitz, ab intio rate with tunneling and rotor calculations 2012-12 ! Add 3 kcal for primary C-H instead of secondary (ave of diff in bond strength and Ea's from HO2 + alkanes !mch2oo = mch2qj4 2.5E+10 0.0 23350. !Curran et al. Isooctane, CF2002, sec C-H, Ea+2.5kcal from Gulati and Walker !mch2oo = mch2qj4 9.3E+10 0.0 24100. !Curran et al. Isooctane, CF2002, sec C-H, A-factor times 3.7 & Ea+3.2kcal ! from Handford-String and Walker mch2oo = mch2qj4 2.83E+02 2.7 21637.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q3j, 50 bar rate ! a-factor/2 - for consistency with chx. !mch2oo = mch2qj6 2.0E+13 0.0 20850. !Curran et al. Isooctane, CF2002, A-factor adjusted for # of rotors !mch2oo = mch2qj6 2.5E+10 0.0 23350. !Curran et al. Isooctane, CF2002, sec C-H, Ea+2.5kcal from Gulati and Walker !mch2oo = mch2qj6 9.3E+10 0.0 24100. !Curran et al. Isooctane, CF2002, sec C-H, A-factor times 3.7 & Ea+3.2kcal ! from Handford-String and Walker mch2oo = mch2qj6 2.83E+02 2.7 21637.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q3j, 50 bar rate ! a-factor/2 - for consistency with chx. mch2qx = chxyco-2+oh 9.1E+12 0.0 21900. !chxyco-2 is a cyclic ether with a 4 membered ring: ! the o attaches to the ch2 group and the 2 position on the ring ! radical site on CH2 group abstracts H atom from carbon no. 2 with OOH group: mch2qx = mcho+oh 1.5E+13 0.0 35000. ! CVN: assumed the same as alkyl isomerization. Adjusted for C-H bond strength. mcho is a lumped species ! with a carbonyl group. (does not contribute at 800K, 45 atm) !mch2qj4 = mchyo24+oh 4.0E+12 0.0 19500. !mchyo24 is a lumped cyclic oxide with 4-mem CCCO ring on MCH mch2qj4 = c7ene-one+oh 2.28E+09 0.8 17616.0 ! Fernandes et al. Zador, PCCP 2009 for chx1q3j => hex5enal + oh, 50 bar rate ! ! 1,3 epoxide is unstable and quickly decomposes to C7ene-al (a lumped species) (Gulati and Walker 1989) ! However, Lille observes the 1,3epoxide in the RCM. dup !mch2qj6 = mchyo24+oh 4.0E+12 0.0 19500. !mchyo24 is a lumped cyclic oxide with 4-mem CCCO ring on MCH mch2qj6 = c7ene-one+oh 2.28E+09 0.8 17616.0 ! Fernandes et al. Zador, PCCP 2009 for chx1q3j => hex5enal + oh, 50 bar rate ! ! 1,3 epoxide is unstable and quickly decomposes to C7ene-al (a lumped species) (Gulati and Walker 1989) ! However, Lille observes the 1,3epoxide in the RCM. dup ! further decomposition paths for gamma mchXqjY ! gamma mchXqjY radical means OOH group is "gamma" to the radical site ! (add these for all gamma mchXqjY if important)=> They are important: 5 times faster at 800K than cyclic ether formation! ! Use to calculate decomposition rate of gamma radical mch2qj4:(mchj2q4ene is c*cccc(c)cjooh): ! mchj2q4ene = mch2qj4 1.00E+08 0.86 5.900E+03 ! A-factor and n from Matheu et al. IJCK 2003 for 1,6 addition to terminal c*c. !mch2qj6 = oh + c7ene-one 7.62e16 -0.43 27904.2 ! calculated from reverse rate of mchj2q4ene = mch2qj4 using ChemRev mch2qj6 => oh + c7ene-one 3.8e16 -0.43 27904.2 ! calculated from reverse rate of mchj2q4ene = mch2qj4 using ChemRev ! Product decomposes rapidly to c7ene-al+OH. Irrevisible since overall reaction dup !mch2qj4 = oh + c7ene-one 7.62e16 -0.43 27904.2 ! calculated from reverse rate of mchj2q4ene = mch2qj4 using ChemRev mch2qj4 => oh + c7ene-one 3.8e16 -0.43 27904.2 ! calculated from reverse rate of mchj2q4ene = mch2qj4 using ChemRev (species to calculate gamma scission of mch2qj4) ! Product decomposes rapidly to c7ene-al+OH. Irrevisible since overall reaction dup !mch2qx = oh + c7ene-one 7.62e16 -0.43 27904.2 ! calculated from reverse rate of mchj2q4ene = mch2qj4 using ChemRev mch2qx => oh + c7ene-one 3.8e16 -0.43 27904.2 ! calculated from reverse rate of mchj2q4ene = mch2qj4 using ChemRev ! Product decomposes rapidly to c7ene-al+OH. Irrevisible since overall reaction c7ene-one + oh = c7ene-onej + h2o 2.00E+06 1.8 1300.0 ! Analogy with ch3cho+oh, Taylor et al. Proc. Comb. Symp., 26, p. 497-504 (1996) c7ene-one + ho2 = c7ene-onej + h2o2 4.82E+03 2.6 13910.0 ! Analogy with ch3cho+ho2, from Curran et al. 2004, C3_31 mech c7ene-one + h = c7ene-onej + h2 1.34E+13 0.0 3300.0 ! Assume rate rule for aldehydic H from nc7_38 LLNL mech ! (ch3cho+h from Whytock et al. J. Chem. Phys. 65 (1976). c7ene-one + ch3 = c7ene-onej + ch4 1.34E+13 0.0 3300.0 ! Assume rate rule for aldehydic H from nc7_38 LLNL mech c7ene-one + oh = c7enej-one + h2o 3.17E+06 2.00 -1434.0 ! Rate rule for secondary Allylic H, Heyberger et al., Oxidation of Small Alkenes, ! IJCK 34:666-677 2002). Estimated uncertainty factor = 1.5 c7ene-one + ho2 = c7enej-one + h2o2 6.80E+03 2.50 10113.8 ! Rate rule for seconary allylic H, Scott and Walker, Addition of Toluene, ! COMBUSTION AND FLAME 129:365–377 (2002). Estimated based on ethylbenzene+ho2 c7ene-one + h = c7enej-one + h2 5.02E+04 2.50 -1912.0 ! Rate rule for secondary Allylic H, Heyberger et al., Oxidation of Small Alkenes, ! IJCK 34:666-677 2002). Estimated uncertainty factor = 1.5 !c7ene-one + ch3 = c7enej-one + ch4 1.00E-01 3.50 4046.1 ! WJP: Used primary rate rule from Allylic H, Heyberger et al., ! Oxidation of Small Alkenes, IJCK 34:666-677 2002). ! Lowered Ea by 0.65(BD primary allylic - secondary allylic). ! 0.65 is for ch3 abstractions reactions from Dean and Bozzelli ! Combustion Chemistry of Nitrogen, 1997. Estimated uncertainty factor = 3 c7ene-one + ch3 = c7enej-one + ch4 1.47 3.50 4046.1 ! WJP: About factor of 15 error in the A-factor in Table 1 of Heyberger et al. log A = -0.13 not -1.3 c7ene-onej => co+c3h6+c3h5-a 1.83E+15 -0.73 12910.0 ! Analogy with c2h5co = c2h5+co, Curran et al. C3_31 mech, 2004, ! reverse rate rule = 1.510E+11exp(-4.810E+03cal/RT) c7enej-one = c4h6+ch3chcho 1.83E+14 0.258 40425.1 ! Analogy with jc8h15-B decomp, Pitz et al., diisobutylene mech, 2004 ! mch2qj4 = c2h4 + products ! usual beta scission path ! Rate is small so neglect: !mch2qj4 = c6h11cho1+oh 1.0E+17 0.0 88000. !CVN estimate. c6h11cho1 is a lumped stable specie !7 member h transfer !mch2oo = mch2qj5 1.0E+13 0.0 19050. !Curran et al. Isooctane, CF2002, A-factor adjusted for # of rotors !mch2oo = mch2qj5 3.12E+09 0.0 24050.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+5.0kcal from Gulati and Walker !mch2oo = mch2qj5 1.1E+10 0.0 24350.0 !Curran et al. Isooctane, CF2002, sec C-H, A-factor times 3.5 & Ea+5.3kcal from Handford-String & Walker mch2oo = mch2qj5 3.03E+02 2.8 26308.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q4j, 50 bar rate ! a-factor/2 - for consistency with chx. !mch2qj5 = mchyo25+oh 3.3E+12 0.0 13000. ! Green et al. JPCA 2003; Adjusted A-factors for # of rotors. mchy025 is a lumped cyclic oxide with 5-mem CCCCO ring across MCH mch2qj5 = mchyo25+oh 5.47E+14 -0.7 19426.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q4j, 50 bar rate !WJP: Ea seems too high. Will probably not able to reproduce 1,3-epoxycyclohexane measured in the RCM in Lille. !--- mchr3+o2 system --- !mchr3+o2 = mche+ho2 1.2E+14 0.0 8100. !abstr !mchr3+o2 = mche+ho2 1.2E+12 0.0 8100. !abstr ! mchr3+o2 = mch3oo 1.75E+14 -0.7 -506.0 ! ! Fernandes et al. Zador, PCCP 2009 for chxrad+o2=chxo2j, 50 bar rate !mchr3+o2 = mch3oo 3.0E+12 0.0 0.0 !5-mem ! EJS july 07: Direct elimination of HO2 and olefin from ro2 added: !mch3oo = mch2ene + ho2 3.85E+12 0. 29000. ! Ranzi et al (2006) ! a-factor /2 - for consistency with chx !mch3oo = mch3ene + ho2 3.85E+12 0. 29000. ! Ranzi et al (2006) ! a-factor /2 - for consistency with chx mch3oo = mch2ene + ho2 5.65E+04 2.5 27397. ! Fernandes et al. Zador, PCCP 2009 for chxo2j => cychexene + ho2, 50 bar rate ! a-factor /2 - for consistency with chx mch3oo = mch3ene + ho2 5.65E+04 2.5 27397. ! Fernandes et al. Zador, PCCP 2009 for chxo2j => cychexene + ho2, 50 bar rate ! a-factor /2 - for consistency with chx ! ! ! mch3qj2 is a lumped species of mch3qj2 and mch3qj4 !mch3oo = mch3qj2 2.0E+13 0.0 26850. !A-factor twice due to two possible pathways from position 2 and 4 !mch3oo = mch3qj2 4.00E+11 0.0 29350.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+2.5kcal from Gulati & Walker, A-factor twice due to two possible pathways from position 2 and 4 !mch3oo = mch3qj2 2.5E+11 0.0 27500.0 !Curran et al. Isooctane, CF2002, sec C-H, EA-factor times 0.6, Ea+0.6kcal from Handford-Styring and Walker, ! A-factor doubled due to lumping of mch3qj2 and mch3qj4, so same as chxo2j => chx1q2j mch3oo = mch3qj2 1.12E-04 4.9 24191.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q2j, 50 bar rate ! because of lumping, consistent with chx.! A-factor doubled due to lumping of mch3qj2 and mch3qj4 !mch3oo = mch3qj4 1.12E-04 4.9 24191.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q2j, 50 bar rate ! because of lumping, consistent with chx.! A-factor doubled due to lumping of mch3qj2 and mch3qj4 !mch3qj2 = mchyo23+oh 6.3E+12 0.0 15900. mch3qj2 = mchyo23+oh 8.60E+14 -0.7 13133.0 ! Fernandes et al. Zador, PCCP 2009 for chx1q2j => chxyo12 + oh, 50 bar rate ! consistent with chx since a lumped species ! mchyo23 is a lumped species containing a 3-membered cyclic ether !mch3qj4 = mchyo23+oh 8.60E+14 -0.7 13133.0 ! Fernandes et al. Zador, PCCP 2009 for chx1q2j => chxyo12 + oh, 50 bar rate ! consistent with chx since a lumped species ! mchyo23 is a lumped species containing a 3-membered cyclic ether !mche+ho2 = mch3qj2 1.6E+11 0.0 7000. !mch2ene+ho2 = mch3qj2 1.6E+11 0.0 7000. !unlump mche mch3qj2 = mch2ene+ho2 3.48E+23 -3.2 21603.0 ! Fernandes et al. Zador, PCCP 2009 for chx1q2j => cychexene + ho2, 50 bar rate !mch3ene+ho2 = mch3qj4 1.6E+11 0.0 7000. !mch3qj4 = mch3ene+ho2 3.48E+23 -3.2 21603.0 ! Fernandes et al. Zador, PCCP 2009 for chx1q2j => cychexene + ho2, 50 bar rate !6-mem !mch3oo = mch3qj5 1.0E+13 0.0 20850. !isomerization rate from ic8h18, Curran et al. CF2002, Adjust rate for 2 rotors not lost !isomerization rate from ic8h18, Curran et al. CF2002, Adjust rate for 2 rotors not lost ! This means a factor of 20 for each rotor! !mch3oo = mch3qj5 2.50E+10 0.0 23350.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+2.5kcal from Gulati & Walker !mch3oo = mch3qj5 9.3E+10 0.0 24100.0 !Curran et al. Isooctane, CF2002, sec C-H, A-factor times 3.7 & Ea+3.2kcal from Handford-String & Walker mch3oo = mch3qj5 2.83E+02 2.7 21637.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q3j, 50 bar rate ! a-factor/2 - for consistency with chx. !mch3oo = mch3qj1 5.0E+12 0.0 19100. !isomerization rate from ic8h18, Curran et al. CF2002, abstraction of a tertiary H !mch3oo = mch3qj1 1.25E+10 0.0 21550.0 !Curran et al. Isooctane, CF2002, tert C-H, Ea+2.5kcal from Gulati & Walker !mch3oo = mch3qj1 4.6E+10 0.0 22300.0 !Curran et al. Isooctane, CF2002, tert C-H, A-factor times 3.7 & Ea+3.2kcal from Handford-String and Walker mch3oo = mch3qj1 1.42E+02 2.7 19637.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q3j, 50 bar rate ! !a-factor /4 - for consistency with chx. Reduce Ea by 2 kcal for tertiary C-H instead of secondary ! based on reactions rate rules for RH+HO2 !mch3qj5 = mchyo24+oh 4.0E+12 0.0 19500. !mch3qj1 = mchyo24+oh 6.7E+12 0.0 17400. !Green et al. JPCA 2003; Adjusted A-factors for # of rotors. Model: CCC.CCOOH=CCcyCCCO + OH ! The above TST has 1 methyl outside the TST and 3 carbons outside the TST in a second ring. mch3qj5 = c7ene-one+oh 2.28E+09 0.8 17616.0 ! Fernandes et al. Zador, PCCP 2009 for chx1q3j => hex5enal + oh, 50 bar rate ! ! 1,3 epoxide is unstable and quickly decomposes to C7ene-al (a lumped species) (Gulati and Walker 1989) ! However, Lille observes the 1,3epoxide in the RCM. dup mch3qj1 = c7ene-one+oh 2.28E+09 0.8 17616.0 ! Fernandes et al. Zador, PCCP 2009 for chx1q3j => hex5enal + oh, 50 bar rate ! ! 1,3 epoxide is unstable and quickly decomposes to C7ene-al (Gulati and Walker 1989) ! However, Lille observes the 1,3epoxide in the RCM. dup ! beta scission of gamma radical: (apparently neglected in Knepp and Fenandes study) !mch3qj1 = oh + c7ene-one 7.62e16 -0.43 27904.2 ! assume same rate as mch2qj4 beta scission (the rxns look almost identical) !mch3qj5 = oh + c7ene-one 7.62e16 -0.43 27904.2 ! assume same rate as mch2qj4 beta scission (the rxns look almost identical) mch3qj1 => oh + c7ene-one 3.8e16 -0.43 27904.2 ! assume same rate as mch2qj4 beta scission (the rxns look almost identical) !WJP: The A-factor was reduced by a factor of 2 at some point for this class of reactions ! Product decomposes rapidly to c7ene-al+OH, so use this a product. Irrevisible since overall reaction dup mch3qj5 => oh + c7ene-one 3.8e16 -0.43 27904.2 ! assume same rate as mch2qj4 beta scission (the rxns look almost identical) dup !mch3qj5 = c6h11cho1+oh 1.0E+17 0.0 88000. !mch3qj1 = c6h11cho1+oh !7-mem ! Means a factor of 19 per rotor not tied up: !mch3oo = mch3qj6 1.0E+13 0.0 19050. !isom rate from iso-octane, Curran et al. CF2002, Adjust for 3 rotors not lost !mch3oo = mch3qj6 3.12E+09 0.0 24050.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+5.0kcal from Gulati & Walker !mch3oo = mch3qj6 1.1E+10 0.0 24350.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+5.0kcal from Gulati & Walker mch3oo = mch3qj6 3.03E+02 2.8 26308.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q4j, 50 bar rate ! a-factor/2 - for consistency with chx. !mch3qj6 = mchyo25+oh 3.3E+12 0.0 13000. mch3qj6 = mchyo25+oh 5.47E+14 -0.7 19426.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q4j, 50 bar rate !WJP: Ea seems too high, about 5 kcal higher than previously. !Will probably not able to reproduce 1,3-epoxycyclohexane measured in the RCM in Lille. ! !--- mchr4+o2 system --- !mchr4+o2 = mche+ho2 1.2E+14 0.0 8100. !abstr !mchr4+o2 = mche+ho2 1.2E+12 0.0 8100. !abstr ! !mchr4+o2 = mch4oo 1.5E+12 0.0 0.0 mchr4+o2 = mch4oo 1.75E+14 -0.7 -506.0 ! Fernandes et al. Zador, PCCP 2009 for chxrad+o2=chxo2j, 50 bar rate !5-mem ! EJS july 07: Direct elimination of HO2 and olefin from ro2 added: !mch4oo = mch3ene + ho2 3.85E+12 0. 29000. ! Ranzi et al (2006) ! a-factor /2 - for consistency with chx mch4oo = mch3ene + ho2 1.13E+05 2.5 27397. ! Fernandes et al. Zador, PCCP 2009 for chxo2j => cychexene + ho2, 50 bar rate ! ! mch4oo = mch4qj3 2.0E+13 0.0 26850. !isom rate from iso-octane, Curran et al. CF2002, factor 50 for 1 rotors not lost !mch4oo = mch4qj3 4.00E+11 0.0 29350.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+2.5kcal from Gulati & Walker !mch4oo = mch4qj3 2.5E+11 0.0 27500.0 !Curran et al. Isooctane, CF2002, sec C-H, A-factor times 0.6, Ea+0.6kcal from Handford-Styring & Walker. mch4oo = mch4qj3 1.12E-04 4.9 24191.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q2j, 50 bar rate !mch4qj3 = mchyo23+oh 6.3E+12 0.0 15900. mch4qj3 = mchyo23+oh 8.60E+14 -0.7 13133.0 ! Fernandes et al. Zador, PCCP 2009 for chx1q2j => chxyo12 + oh, 50 bar rate ! ! mchyo23 is a lumped species containing a 3-membered cyclic ether !mch3ene+ho2 = mch4qj3 1.6E+11 0.0 7000. mch4qj3 = mch3ene+ho2 3.48E+23 -3.2 21603.0 ! Fernandes et al. Zador, PCCP 2009 for chx1q2j => cychexene + ho2, 50 bar rate !mche+ho2 = mch4qj3 1.6E+11 0.0 7000. !6-mem ! mch4oo = mch4qj2 2.0E+13 0.0 20850. !isomerization rate from ic8h18, Curran et al. CF2002, Adjust rate for 2 rotors not lost !mch4oo = mch4qj2 5.00E+10 0.0 23350.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+2.5kcal from Gulati & Walker !mch4oo = mch4qj2 1.9E+11 0.0 24100.0 !Curran et al. Isooctane, CF2002, sec C-H, A-factor times 3.7 & Ea+3.2kcal from Handford-String & Walker mch4oo = mch4qj2 5.66E+02 2.7 21637.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q3j, 50 bar rate !mch4qj2 = mchyo24+oh 4.0E+12 0.0 19500. mch4qj2 = oh + c7ene-one 2.28E+09 0.8 17616.0 ! Fernandes et al. Zador, PCCP 2009 for chx1q3j => hex5enal + oh, 50 bar rate ! ! 1,3 epoxide is unstable and quickly decomposes to C7ene-al (a lumped species) (Gulati and Walker 1989) ! However, Lille observes the 1,3epoxide in the RCM. dup ! decomposition of gamma radical: !mch4qj2 = oh + c7ene-one 7.62e16 -0.43 27904.2 ! assume same rate as mch2qj4 beta scission (the rxns look almost identical) mch4qj2 => oh + c7ene-one 3.8e16 -0.43 27904.2 ! assume same rate as mch2qj4 beta scission (the rxns look almost identical) ! Product decomposes rapidly to c7ene-al+OH. Irrevisible since overall reaction dup !mch4qj2 = c6h11cho1+oh !7-mem !mch4oo = mch4qj1 5.0E+12 0.0 17050. !tert C-H, isomerization rate from ic8h18, Curran et al. CF2002, Adjust rate for 3 rotors not lost (factor of 20 each) !mch4oo = mch4qj1 1.56E+09 0.0 22050.0 !Curran et al. Isooctane, CF2002, tert C-H, Ea+5kcal from Gulati & Walker !mch4oo = mch4qj1 5.4E+09 0.0 22400.0 !Curran et al. Isooctane, CF2002, tert C-H, A-factor times 3.5 & Ea+5.3kcal from Handford-String & Walker mch4oo = mch4qj1 3.03E+02 2.8 24308.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q4j, 50 bar rate ! a-factor/2 - for consistency with chx. !Ea reduced by 2 kcal for tertiary rather than secondary C-H !mch4qj1 = mchyo25+oh 2.3E+12 0.0 11500. !product mchyo14 written as mchyo25 to avoid additional rxns mch4qj1 = mchyo25+oh 5.47E+14 -0.7 19426.0 !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q4j, 50 bar rate !WJP: Ea seems too high for 4-membered cyclic ether ring, about 5 kcal higher than previously. !Will probably not able to reproduce 1,3-epoxycyclohexane measured in the RCM in Lille. !--- Ring opening of products --- !4-membered cyclic ethers are not formed in MCH (Walker) !mchyo24 = c6h11cho1 1.0E+17 0.0 88000. !CVN estimate. WJP: 4-centered molecular elimination reaction ! that breaks the ring and forms a c6-ene-al species. chxyco-2 = cychexene+ch2o 1.0E+17 0.0 88000. ! ! H abs from R radical to give olefin + h2 ! EJS july 07: 2o H atom abs by h as per JPCA mch [Table 5 v110: 114-131 2006] mchr1 + h = mch1ene + h2 1.30E+06 2.4 4471. mchr2 + h = mch2ene + h2 1.30E+06 2.4 4471. mchr3 + h = mch3ene + h2 1.30E+06 2.4 4471. cychexch2 + h = chxdch2 + h2 6.02E+05 2.4 2583. ! ! !--- RO2+HO2 --- ! (CVN: rate could be 2-3 times higher) mch1oo+ho2 = mch1ooh+o2 1.75E+11 0.00 -1.711E+03 !Curran et al. Isooctane, CF2002 mch2oo+ho2 = mch2ooh+o2 1.75E+11 0.00 -1.711E+03 mch3oo+ho2 = mch3ooh+o2 1.75E+11 0.00 -1.711E+03 mch4oo+ho2 = mch4ooh+o2 1.75E+11 0.00 -1.711E+03 chxch2oo+ho2 = chxch2ooh+o2 1.75E+11 0.00 -1.711E+03 !--- ROOH dissociation --- !mch1ooh = mch1oj+oh 7.500E+15 0.00 4.154E+04 ! Curran et al. Isooctane, CF2002 !mch2ooh = mch2oj+oh 7.500E+15 0.00 4.154E+04 !mch3ooh = mch3oj+oh 7.500E+15 0.00 4.154E+04 !mch4ooh = mch4oj+oh 7.500E+15 0.00 4.154E+04 !chxch2ooh = chxch2oj+oh 7.500E+15 0.00 4.154E+04 mch1oj+oh = mch1ooh 1.0E+13 0.00 0.0 ! CVN estimate mch2oj+oh = mch2ooh 1.0E+13 0.00 0.0 mch3oj+oh = mch3ooh 1.0E+13 0.00 0.0 mch4oj+oh = mch4ooh 1.0E+13 0.00 0.0 chxch2oj+oh = chxch2ooh 1.0E+13 0.00 0.0 !--- R+HO2 --- mchr1+ho2 = mch1oj+oh 7.000E+12 0.00 -1.000E+03 ! Curran et al. Isooctane, CF2002 mchr2+ho2 = mch2oj+oh 7.000E+12 0.00 -1.000E+03 mchr3+ho2 = mch3oj+oh 7.000E+12 0.00 -1.000E+03 mchr4+ho2 = mch4oj+oh 7.000E+12 0.00 -1.000E+03 cychexch2+ho2 = chxch2oj+oh 7.000E+12 0.00 -1.000E+03 !--- RO2+RO2 --- mch1oo+ch3o2 = mch1oj+ch3o+o2 1.400E+16 -1.61 1.860E+03 ! Curran et al. Isooctane, CF2002 mch2oo+ch3o2 = mch2oj+ch3o+o2 1.400E+16 -1.61 1.860E+03 mch3oo+ch3o2 = mch3oj+ch3o+o2 1.400E+16 -1.61 1.860E+03 mch4oo+ch3o2 = mch4oj+ch3o+o2 1.400E+16 -1.61 1.860E+03 chxch2oo+ch3o2 = chxch2oj+ch3o+o2 1.400E+16 -1.61 1.860E+03 mch2oo+mch1oo = mch2oj+mch1oj+o2 1.400E+16 -1.61 1.860E+03 mch2oo+mch2oo = mch2oj+mch2oj+o2 1.400E+16 -1.61 1.860E+03 mch2oo+mch3oo = mch2oj+mch3oj+o2 1.400E+16 -1.61 1.860E+03 mch2oo+mch4oo = mch2oj+mch4oj+o2 1.400E+16 -1.61 1.860E+03 mch2oo+chxch2oo = mch2oj+chxch2oj+o2 1.400E+16 -1.61 1.860E+03 mch3oo+mch1oo = mch3oj+mch1oj+o2 1.400E+16 -1.61 1.860E+03 mch3oo+mch3oo = mch3oj+mch3oj+o2 1.400E+16 -1.61 1.860E+03 mch3oo+mch4oo = mch3oj+mch4oj+o2 1.400E+16 -1.61 1.860E+03 mch3oo+chxch2oo = mch3oj+chxch2oj+o2 1.400E+16 -1.61 1.860E+03 !---- RO2+RH ---- mch1oo+mch = mch1ooh+mchr1 3.61E+03 2.55 11532 ! CVN est. based on Lightfoot, ch3o2, c2h5o2 mch1oo+mch = mch1ooh+mchr2 1.93E+04 2.6 14910 mch1oo+mch = mch1ooh+mchr3 1.93E+04 2.6 14910 mch1oo+mch = mch1ooh+mchr4 9.64E+03 2.6 14910 mch1oo+mch = mch1ooh+cychexch2 2.38E+04 2.55 17494 mch2oo+mch = mch2ooh+mchr1 3.61E+03 2.55 11532 mch2oo+mch = mch2ooh+mchr2 1.93E+04 2.6 14910 mch2oo+mch = mch2ooh+mchr3 1.93E+04 2.6 14910 mch2oo+mch = mch2ooh+mchr4 9.64E+03 2.6 14910 mch2oo+mch = mch2ooh+cychexch2 2.38E+04 2.55 17494 mch3oo+mch = mch3ooh+mchr1 3.61E+03 2.55 11532 mch3oo+mch = mch3ooh+mchr2 1.93E+04 2.6 14910 mch3oo+mch = mch3ooh+mchr3 1.93E+04 2.6 14910 mch3oo+mch = mch3ooh+mchr4 9.64E+03 2.6 14910 mch3oo+mch = mch3ooh+cychexch2 2.38E+04 2.55 17494 mch4oo+mch = mch4ooh+mchr1 3.61E+03 2.55 11532 mch4oo+mch = mch4ooh+mchr2 1.93E+04 2.6 14910 mch4oo+mch = mch4ooh+mchr3 1.93E+04 2.6 14910 mch4oo+mch = mch4ooh+mchr4 9.64E+03 2.6 14910 mch4oo+mch = mch4ooh+cychexch2 2.38E+04 2.55 17494 chxch2oo+mch = chxch2ooh+mchr1 3.61E+03 2.55 11532 chxch2oo+mch = chxch2ooh+mchr2 1.93E+04 2.6 14910 chxch2oo+mch = chxch2ooh+mchr3 1.93E+04 2.6 14910 chxch2oo+mch = chxch2ooh+mchr4 9.64E+03 2.6 14910 chxch2oo+mch = chxch2ooh+cychexch2 2.38E+04 2.55 17494 !---- RO. decomposition ---- chx1*o+ch3 = mch1oj 2.92E+03 2.36 8360. ccoccccc. = mch1oj 2.16E+07 0.86 1.010E+04 ! A-factor and n from Matheu et al. IJCK 2003 for ! 1,6 addition reduced by factor of 4.6 for additional rotor tied up. 4.6 is ratio of 1,6 to 1,5 ! addition. Ea adjusted for difference between addition to c=o compared to c=c (4.2kcal) based on Curran, IJCK 2004. c2h4+c3h6coch3-1 = ccoccccc. 1.32E+04 2.48 6130. cc.ccccco = mch2oj 2.16E+07 0.86 1.010E+04 ! see ccoccccc. = mch1oj c3h6+c3h6cho-1 = cc.ccccco 8.8E+03 2.48 6130. ic6h12cho5 = mch2oj 2.16E+07 0.86 1.010E+04 ! see ccoccccc. = mch1oj c2h4+c4h8cho-1 = ic6h12cho5 1.32E+04 2.48 6130. ! ic6h12cho2 = mch3oj 2.16E+07 0.86 1.010E+04 ! see ccoccccc. = mch1oj c3h6+c3h6cho-1 = ic6h12cho2 8.8E+03 2.48 6130. ic6h12cho4 = mch3oj 2.16E+07 0.86 1.010E+04 ! see ccoccccc. = mch1oj c2h4+c4h8cho-1 = ic6h12cho4 1.32E+04 2.48 6130. ! ic6h12cho3 = mch4oj 2.16E+07 0.86 1.010E+04 ! see ccoccccc. = mch1oj c2h4+c4h8cho-2 = ic6h12cho3 1.32E+04 2.48 6130. ! ch2o+chxrad = chxch2oj 7.0E+10 0.0 10000. ! ---- chx1*o consumption ---- ! WJP: lump all the chx1*o radicals into one of its possible radicals ! Include in the abstraction rate constants all possible C-H sites:(degeneracy of 10). Use cyclohexane as a model species ! Ignore effect of formyl site and consider all as secondary sites. chx1*o+oh= chx1*o2j+h2o 4.88e5 2.451 -1160.0 ! WJP: use Sivaramakrishnan et al. CnF 2009 for cyclohexane chx1*o+h= chx1*o2j+h2 6.5e06 2.40 4471.0 !secondary rule, Sarathy et al., Comb. Flame 2011 chx1*o+ho2= chx1*o2j+h2o2 3.16e+02 3.37 1.372e+04 ! Aguilera-Iparraguirre et al. JPCA 2008 for n-alkanes chx1*o+ch3= chx1*o2j+ch4 7.55 3.46 5481.0 !secondary rule, Sarathy et al., Comb. Flame 2011 !chx1*o2j = ch2co+c2h4+c2h3 2.0E+15 0.0 30000.0 !WJP: assume beta scission products for radical. (about the same as estimate below) ! Rate constant is that of ring opening for cyclohexane radical, chxr. Used ChemRev to get rate and rounded off answer. chx1*o2j => c2h3+ch2co+c2h4 8.11E+13 0.508 28517. !(rev of cyclization c*cc(*o)ccc.=chx2o1j, k=2.7E11 0. 8.0 ) chx1*o2j => c2h4+c2h4+hcco 4.24E+15 0.195 36287. !(rev of cyclization o*c*ccccc.=chx2o1j, k=2.7E11 0. 8.5 ) !chx1*o2j+o2 = ho2+chx1o2o 3.0E+13 0.0 2600. !CVN est !--- mcho.+RH asbtractions --- not important !---- O2 reaction with alkoxy ---- mch1oj+o2 = mcho+ho2 3.0E+13 0.0 4130. !CVN est mch2oj+o2 = mcho+ho2 3.0E+13 0.0 4130. !CVN est mch3oj+o2 = mcho+ho2 3.0E+13 0.0 4130. !CVN est mch4oj+o2 = mcho+ho2 3.0E+13 0.0 4130. !CVN est !Consumption of mcho, methylcylohexanone (lumped species of MCH with a =O on the ring) ! WJP: Use secondary H abstraction rate from Sarathy et al. 2011, deg=10 ! Split rate between two channels, based on 2- and 3-methylcyclohexanone. mcho + o2 => c3h6 + ch2co + c2h3 + ho2 5.0e13 0.0 49640.0 mcho + oh => c3h6 + ch2co + c2h3 + h2o 1.2e8 1.61 -35.0 mcho + h => c3h6 + ch2co + c2h3 + h2 3.35e6 2.40 4471.0 mcho + o => c3h6 + ch2co + c2h3 + oh 3.4e6 2.45 2820.0 mcho + ho2 => c3h6 + ch2co + c2h3 + h2o2 1.6e2 3.37 13720.0 mcho + ch3 => c3h6 + ch2co + c2h3 + ch4 3.8 3.46 5481.0 mcho + ch3o2 => c3h6 + ch2co + c2h3 + ch3o2h 2.5e1 3.58 14180.0 mcho + ch3o => c3h6 + ch2co + c2h3 + ch3oh 1.14e11 0.0 2873.0 mcho + o2 => c2h4 + ch2co + c3h5-t + ho2 5.0e13 0.0 49640.0 mcho + oh => c2h4 + ch2co + c3h5-t + h2o 1.2e8 1.61 -35.0 mcho + h => c2h4 + ch2co + c3h5-t + h2 3.35e6 2.40 4471.0 mcho + o => c2h4 + ch2co + c3h5-t + oh 3.4e6 2.45 2820.0 mcho + ho2 => c2h4 + ch2co + c3h5-t + h2o2 1.6e2 3.37 13720.0 mcho + ch3 => c2h4 + ch2co + c3h5-t + ch4 3.8 3.46 5481.0 mcho + ch3o2 => c2h4 + ch2co + c3h5-t + ch3o2h 2.5e1 3.58 14180.0 mcho + ch3o => c2h4 + ch2co + c3h5-t + ch3oh 1.14e11 0.0 2873.0 !chxch2oj+o2 = chxcho+ho2 3.0E+13 0.0 5729. !CVN est ! EJS july 07 - mche is no longer a lumped species. !!!---- mche reactions (methylcyclohexene, lumped species)----- !!!mche+oh = mchje+h2o 4.50E+13 0.0 2217. !c4h8-1+oh !!mche+ho2 = mchje+h2o2 2.80E+12 0.0 14900. !c4h8-1+ho2 !!mche+ch3 = mchje+ch4 2.00E+11 0.0 7300. !c4h8-1+ch3 !!mche+c2h5 = mchje+c2h6 2.00E+11 0.0 8300. !c4h8-1+ch3: Ea+1k !!mche+o2 = mchje+ho2 5.40E+13 0.0 38200. !c4h8-1+o2 , Ea+5kcal !!!---- mchje reactions (methylcyclohexene radical, lumped radical) !!mchje+oh = mchde+h2o 2.41E+06 2.00 -1192. !CVN est !!mchje+ho2 = mchde+h2o2 1.32E+04 2.50 -1490. !!mchje+ch3 = mchde+ch4 1.63E+06 1.87 -1113. !!mchje+c2h5 = mchde+c2h6 1.32E+04 2.51 -111. !!mchje+o2 = mchde+ho2 6.00E+13 0.00 15470. ! EJS july 07 Reactions of mch-enes - h abstraction ! all allylic rates for the following abstractions come from Heyberger et al. (IJCK 2002) ! for ho2: scott and walker - rule based on ethylbenzene + ho2 C&F 129:365–377 (2002) ! all normal (1o, 2o or 3o) come from HJC in JPCA mch [Table 5 v110: 114-131 2006] mch1ene + h = mch1n3j + h2 5.02E+04 2.5 -1912. mch1ene + h = mch1n4j + h2 1.30E+06 2.4 4471. mch1ene + h = mch1n5j + h2 1.30E+06 2.4 4471. mch1ene + h = mch1n6j + h2 5.02E+04 2.5 -1912. mch1ene + h = chxdch22j + h2 1.89E+05 2.5 2390. mch2ene + h = mch2n1j + h2 1.26E+04 2.5 -1912. mch2ene + h = mch2n4j + h2 5.02E+04 2.5 -1912. mch2ene + h = mch2n5j + h2 1.30E+06 2.4 4471. mch2ene + h = mch2n6j + h2 1.30E+06 2.4 4471. mch2ene + h = mch2nch2j + h2 6.66E+05 2.54 6756. mch3ene + h = mch3n1j + h2 6.02E+05 2.4 2583. mch3ene + h = mch3n2j + h2 5.02E+04 2.5 -1912. mch3ene + h = mch3n5j + h2 5.02E+04 2.5 -1912. mch3ene + h = mch3n6j + h2 1.30E+06 2.4 4471. mch3ene + h = mch3nch2j + h2 6.66E+05 2.54 6756. chxdch2 + h = chxdch22j + h2 1.00E+05 2.5 -1912. chxdch2 + h = chxdch23j + h2 2.60E+06 2.4 4471. chxdch2 + h = chxdch24j + h2 1.30E+06 2.4 4471. mch1ene + ch3 = mch1n3j + ch4 1.59E+12 0. 6931. mch1ene + ch3 = mch1n4j + ch4 1.51E+00 3.46 5481. mch1ene + ch3 = mch1n5j + ch4 1.51E+00 3.46 5481. mch1ene + ch3 = mch1n6j + ch4 1.59E+12 0. 6931. mch1ene + ch3 = chxdch22j + ch4 1.50E-01 3.5 5736. mch2ene + ch3 = mch2n1j + ch4 3.97E+11 0. 6931. mch2ene + ch3 = mch2n4j + ch4 1.59E+12 0. 6931. mch2ene + ch3 = mch2n5j + ch4 1.51E+00 3.46 5481. mch2ene + ch3 = mch2n6j + ch4 1.51E+00 3.46 5481. mch2ene + ch3 = mch2nch2j + ch4 4.53E-01 3.65 7154. mch3ene + ch3 = mch3n1j + ch4 6.01E-10 6.36 893. mch3ene + ch3 = mch3n2j + ch4 1.59E+12 0. 6931. mch3ene + ch3 = mch3n5j + ch4 1.59E+12 0. 6931. mch3ene + ch3 = mch3n6j + ch4 1.51E+00 3.46 5481. mch3ene + ch3 = mch3nch2j + ch4 4.53E-01 3.65 7154. chxdch2 + ch3 = chxdch22j + ch4 3.18E+12 0. 6931. chxdch2 + ch3 = chxdch23j + ch4 3.02E+00 3.46 5481. chxdch2 + ch3 = chxdch24j + ch4 1.51E+00 3.46 5481. mch1ene + o = mch1n3j + oh 7.96E+10 0.7 3107. mch1ene + o = mch1n4j + oh 5.52E+05 2.45 2830. mch1ene + o = mch1n5j + oh 5.52E+05 2.45 2830. mch1ene + o = mch1n6j + oh 7.96E+10 0.7 3107. mch1ene + o = chxdch22j + oh 1.89E+11 0.7 5975. mch2ene + o = mch2n1j + oh 1.99E+10 0.7 3107. mch2ene + o = mch2n4j + oh 7.96E+10 0.7 3107. mch2ene + o = mch2n5j + oh 5.52E+05 2.45 2830. mch2ene + o = mch2n6j + oh 5.52E+05 2.45 2830. mch2ene + o = mch2nch2j + oh 9.81E+05 2.43 4750. mch3ene + o = mch3n1j + oh 3.83E+05 2.41 1140. mch3ene + o = mch3n2j + oh 7.96E+10 0.7 3107. mch3ene + o = mch3n5j + oh 7.96E+10 0.7 3107. mch3ene + o = mch3n6j + oh 5.52E+05 2.45 2830. mch3ene + o = mch3nch2j + oh 9.81E+05 2.43 4750. chxdch2 + o = chxdch22j + oh 1.59E+11 0.7 3107. chxdch2 + o = chxdch23j + oh 1.10E+06 2.45 2830. chxdch2 + o = chxdch24j + oh 5.52E+05 2.45 2830. mch1ene + oh = mch1n3j + h2o 3.17E+06 2. -1434. mch1ene + oh = mch1n4j + h2o 4.68E+07 1.61 -35. mch1ene + oh = mch1n5j + h2o 4.68E+07 1.61 -35. mch1ene + oh = mch1n6j + h2o 3.17E+06 2. -1434. mch1ene + oh = chxdch22j + h2o 3.00E+06 2. -239. mch2ene + oh = mch2n1j + h2o 7.92E+05 2. -1434. mch2ene + oh = mch2n4j + h2o 3.17E+06 2. -1434. mch2ene + oh = mch2n5j + h2o 4.68E+07 1.61 -35. mch2ene + oh = mch2n6j + h2o 4.68E+07 1.61 -35. mch2ene + oh = mch2nch2j + h2o 5.28E+09 0.97 1586. mch3ene + oh = mch3n1j + h2o 5.73E+10 0.51 63. mch3ene + oh = mch3n2j + h2o 3.17E+06 2. -1434. mch3ene + oh = mch3n5j + h2o 3.17E+06 2. -1434. mch3ene + oh = mch3n6j + h2o 4.68E+07 1.61 -35. mch3ene + oh = mch3nch2j + h2o 5.28E+09 0.97 1586. chxdch2 + oh = chxdch22j + h2o 6.34E+06 2. -1434. chxdch2 + oh = chxdch23j + h2o 9.36E+07 1.61 -35. chxdch2 + oh = chxdch24j + h2o 4.68E+07 1.61 -35. mch1ene + ho2 = mch1n3j + h2o2 6.80E+03 2.5 10113.8 mch1ene + ho2 = mch1n4j + h2o2 9.64E+03 2.6 13910. mch1ene + ho2 = mch1n5j + h2o2 9.64E+03 2.6 13910. mch1ene + ho2 = mch1n6j + h2o2 6.80E+03 2.5 10113.8 mch1ene + ho2 = chxdch22j + h2o2 9.49E+03 2.6 13862.3 mch2ene + ho2 = mch2n1j + h2o2 3.40E+03 2.5 10113.8 mch2ene + ho2 = mch2n4j + h2o2 6.80E+03 2.5 10113.8 mch2ene + ho2 = mch2n5j + h2o2 9.64E+03 2.6 13910. mch2ene + ho2 = mch2n6j + h2o2 9.64E+03 2.6 13910. mch2ene + ho2 = mch2nch2j + h2o2 2.38E+04 2.55 16494. mch3ene + ho2 = mch3n1j + h2o2 3.61E+03 2.55 10532. mch3ene + ho2 = mch3n2j + h2o2 6.80E+03 2.5 10113.8 mch3ene + ho2 = mch3n5j + h2o2 6.80E+03 2.5 10113.8 mch3ene + ho2 = mch3n6j + h2o2 9.64E+03 2.6 13910. mch3ene + ho2 = mch3nch2j + h2o2 2.38E+04 2.55 16494. chxdch2 + ho2 = chxdch22j + h2o2 1.36E+04 2.5 10113.8 chxdch2 + ho2 = chxdch23j + h2o2 1.93E+04 2.6 13910. chxdch2 + ho2 = chxdch24j + h2o2 9.64E+03 2.6 13910. mch1ene + c2h5 = mch1n3j + c2h6 1.59E+12 0. 6931. mch1ene + c2h5 = mch1n4j + c2h6 1.51E+00 3.46 5481. mch1ene + c2h5 = mch1n5j + c2h6 1.51E+00 3.46 5481. mch1ene + c2h5 = mch1n6j + c2h6 1.59E+12 0. 6931. mch1ene + c2h5 = chxdch22j + c2h6 1.50E-01 3.5 5736. mch2ene + c2h5 = mch2n1j + c2h6 3.97E+11 0. 6931. mch2ene + c2h5 = mch2n4j + c2h6 1.59E+12 0. 6931. mch2ene + c2h5 = mch2n5j + c2h6 1.51E+00 3.46 5481. mch2ene + c2h5 = mch2n6j + c2h6 1.51E+00 3.46 5481. mch2ene + c2h5 = mch2nch2j + c2h6 4.53E-01 3.65 7154. mch3ene + c2h5 = mch3n1j + c2h6 6.01E-10 6.36 893. mch3ene + c2h5 = mch3n2j + c2h6 1.59E+12 0. 6931. mch3ene + c2h5 = mch3n5j + c2h6 1.59E+12 0. 6931. mch3ene + c2h5 = mch3n6j + c2h6 1.51E+00 3.46 5481. mch3ene + c2h5 = mch3nch2j + c2h6 4.53E-01 3.65 7154. chxdch2 + c2h5 = chxdch22j + c2h6 3.18E+12 0. 6931. chxdch2 + c2h5 = chxdch23j + c2h6 3.02E+00 3.46 5481. chxdch2 + c2h5 = chxdch24j + c2h6 1.51E+00 3.46 5481. mch1ene + o2 = mch1n3j + ho2 6.20E+08 1.301 38339. mch1ene + o2 = mch1n4j + ho2 2E+13 0. 49640. mch1ene + o2 = mch1n5j + ho2 2E+13 0. 49640. mch1ene + o2 = mch1n6j + ho2 6.20E+08 1.301 38339. mch1ene + o2 = chxdch22j + ho2 9.30E+08 1.301 40939. mch2ene + o2 = mch2n1j + ho2 3.10E+08 1.301 38339. mch2ene + o2 = mch2n4j + ho2 6.20E+08 1.301 38339. mch2ene + o2 = mch2n5j + ho2 2E+13 0. 49640. mch2ene + o2 = mch2n6j + ho2 2E+13 0. 49640. mch2ene + o2 = mch2nch2j + ho2 3E+13 0. 52290. mch3ene + o2 = mch3n1j + ho2 1E+13 0. 48200. mch3ene + o2 = mch3n2j + ho2 6.20E+08 1.301 38339. mch3ene + o2 = mch3n5j + ho2 6.20E+08 1.301 38339. mch3ene + o2 = mch3n6j + ho2 2E+13 0. 49640. mch3ene + o2 = mch3nch2j + ho2 3E+13 0. 52290. chxdch2 + o2 = chxdch22j + ho2 1.24E+09 1.301 38339. chxdch2 + o2 = chxdch23j + ho2 4E+13 0. 49640. chxdch2 + o2 = chxdch24j + ho2 2E+13 0. 49640. ! EJS july 07 Additional path added: H abstraction from ene radical to give diene ! all allylic rates for the following abstractions come from Heyberger et al. (IJCK 2002) ! all normal (1o, 2o or 3o) come from HJC in JPCA mch [Table 5 v110: 114-131 2006] ! mch1n3j + h = mch13dien + h2 1.30E+06 2.4 4471. mch1n4j + h = mch13dien + h2 5.02E+04 2.5 -1912. mch1n4j + h = mch14dien + h2 1.30E+06 2.4 4471. mch1n5j + h = mch14dien + h2 1.30E+06 2.4 4471. mch1n5j + h = mch15dien + h2 5.02E+04 2.5 -1912. mch1n6j + h = mch15dien + h2 1.30E+06 2.4 4471. mch2n1j + h = mch15dien + h2 1.30E+06 2.4 4471. mch2n4j + h = mch24dien + h2 1.30E+06 2.4 4471. mch2n5j + h = mch24dien + h2 5.02E+04 2.5 -1912. mch2n5j + h = mch25dien + h2 1.30E+06 2.4 4471. mch2n6j + h = mch15dien + h2 1.26E+04 2.5 -1912. mch2n6j + h = mch25dien + h2 1.30E+06 2.4 4471. mch3n1j + h = mch13dien + h2 5.02E+04 2.5 -1912. mch3n1j + h = mch14dien + h2 1.30E+06 2.4 4471. mch3n2j + h = mch13dien + h2 6.02E+05 2.4 2583. mch3n5j + h = mch24dien + h2 1.30E+06 2.4 4471. mch3n6j + h = mch14dien + h2 6.02E+05 2.4 2583. mch3n6j + h = mch24dien + h2 5.02E+04 2.5 -1912. chxdch22j + h = chxdch22n + h2 1.30E+06 2.4 4471. chxdch23j + h = chxdch22n + h2 5.02E+04 2.5 -1912. chxdch23j + h = chxdch23n + h2 1.30E+06 2.4 4471. chxdch24j + h = chxdch23n + h2 2.60E+06 2.4 4471. mch1n3j + oh = mch13dien + h2o 4.68E+07 1.61 -35. mch1n4j + oh = mch13dien + h2o 3.17E+06 2. -1434. mch1n4j + oh = mch14dien + h2o 4.68E+07 1.61 -35. mch1n5j + oh = mch14dien + h2o 4.68E+07 1.61 -35. mch1n5j + oh = mch15dien + h2o 3.17E+06 2. -1434. mch1n6j + oh = mch15dien + h2o 4.68E+07 1.61 -35. mch2n1j + oh = mch15dien + h2o 4.68E+07 1.61 -35. mch2n4j + oh = mch24dien + h2o 4.68E+07 1.61 -35. mch2n5j + oh = mch24dien + h2o 3.17E+06 2. -1434. mch2n5j + oh = mch25dien + h2o 4.68E+07 1.61 -35. mch2n6j + oh = mch15dien + h2o 7.92E+05 2. -1434. mch2n6j + oh = mch25dien + h2o 4.68E+07 1.61 -35. mch3n1j + oh = mch13dien + h2o 3.17E+06 2. -1434. mch3n1j + oh = mch14dien + h2o 4.68E+07 1.61 -35. mch3n2j + oh = mch13dien + h2o 5.73E+10 0.51 63. mch3n5j + oh = mch24dien + h2o 4.68E+07 1.61 -35. mch3n6j + oh = mch14dien + h2o 5.73E+10 0.51 63. mch3n6j + oh = mch24dien + h2o 3.17E+06 2. -1434. chxdch22j + oh = chxdch22n + h2o 4.68E+07 1.61 -35. chxdch23j + oh = chxdch22n + h2o 3.17E+06 2. -1434. chxdch23j + oh = chxdch23n + h2o 4.68E+07 1.61 -35. chxdch24j + oh = chxdch23n + h2o 9.36E+07 1.61 -35. ! Reaction of 'ene' radical with o2 to give diene + ho2 ! mch1n3j + o2 = mch13dien + ho2 2E+13 0. 49640. mch1n4j + o2 = mch13dien + ho2 6.20E+08 1.301 38339. mch1n4j + o2 = mch14dien + ho2 2E+13 0. 49640. mch1n5j + o2 = mch14dien + ho2 2E+13 0. 49640. mch1n5j + o2 = mch15dien + ho2 6.20E+08 1.301 38339. mch1n6j + o2 = mch15dien + ho2 2E+13 0. 49640. mch2n1j + o2 = mch15dien + ho2 2E+13 0. 49640. mch2n4j + o2 = mch24dien + ho2 2E+13 0. 49640. mch2n5j + o2 = mch24dien + ho2 6.20E+08 1.301 38339. mch2n5j + o2 = mch25dien + ho2 2E+13 0. 49640. mch2n6j + o2 = mch15dien + ho2 3.10E+08 1.301 38339. mch2n6j + o2 = mch25dien + ho2 2E+13 0. 49640. mch3n1j + o2 = mch13dien + ho2 6.20E+08 1.301 38339. mch3n1j + o2 = mch14dien + ho2 2E+13 0. 49640. mch3n2j + o2 = mch13dien + ho2 1E+13 0. 48200. mch3n5j + o2 = mch24dien + ho2 2E+13 0. 49640. mch3n6j + o2 = mch14dien + ho2 1E+13 0. 48200. mch3n6j + o2 = mch24dien + ho2 6.20E+08 1.301 38339. chxdch22j + o2 = chxdch22n + ho2 2E+13 0. 49640. chxdch23j + o2 = chxdch22n + ho2 6.20E+08 1.301 38339. chxdch23j + o2 = chxdch23n + ho2 2E+13 0. 49640. chxdch24j + o2 = chxdch23n + ho2 4E+13 0. 49640. ! EJS july 07: Beta decomp of ene radicals ikc7h11g = mch1n3j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h4 + ic5h7 = ikc7h11g 2.00e+11 0.0 2010.0 ! Add. of vin(s) type radical to terminal c to c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit aec7h11c = mch1n4j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) gkc7h11i = mch1n5j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) ic5h8 + c2h3 = gkc7h11i 2.00e+11 0.0 2010.0 ! add. of vinyl rad to terminal c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit x15c7h116 = mch1n5j 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c3h4-p + c4h71-4 = x15c7h116 1.32e+4 2.48 6130. ! add. of c2h5 to terminal c of c#c-c (triple bond side) ! analogy with c2h4 + c2h5 = pc4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) gic7h11l = mch1n6j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h4 + c5h7-1 = gic7h11l 2.00e+11 0.0 2010.0 ! add. of vin (c2h3) type radical to terminal c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit c3h4-p + c2h3 = c5h7-1 3.16e+11 0. 6000. ! add. of c2h3 to internal c of c#c-c ! Addition of vinylic type rad to c c2h2 (ethyne) ! c2h2+c2h3 = c4h5 from Benson, IJCK (1989) x12c7h117 = chxdch22j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h4 + cjcc*c*c = x12c7h117 1.32e+4 2.48 6130. ! add. of c2h5 to terminal c of c=c ! analogy with c2h4 + c2h5 = pc4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) c2h4 + c3h3 = cjcc*c*c 2.00e+11 0.0 2010.0 ! add. of vinyl type radical to c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit acc7h11f = mch2n1j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h4 + c5h7-4 = acc7h11f 2.00e+11 0.0 2010.0 ! add. of vin rad to c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit c2h2 + c3h5-t = c5h7-4 8.5e+10 0.0 11300. ! add of allylic type rad to c of c#c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) cec7h11a = mch2n4j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) x135c6h8 + ch3 = cec7h11a 1.89e+3 2.67 6850. ! add. of ch3 to internal c of c=c ! Analogy with c3h6 + ch3 = ic4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) c3h6 + c4h5-n = cec7h11a 2.00e+11 0.0 2010.0 ! add. of vinyl rad to internal c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit x15c7h114 = mch2n5j 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! as used to determine MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) gkc7h11g = mch2n5j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h2 + c5h91-4 = gkc7h11g 5.0e+10 0. 6896. ! add. of sec rad (iso-c3 for ex) to c of c#c ! analogy to c2h2 + ic3h7 = (ch3)2chch=ch ! NIST Kerr and Parsonage 1972 gkc7h11j = mch2n6j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) cyhx13ene + ch3 = mch2n6j 1.3e+3 2.48 8520. ! add. of ch3 to int. c of c=c (c=c within ring structure) ! analogy to ic4h8 + ch3 = neoc5h11 ! Table 3 Int J Chem Kinet 38: 250–275 (2006) ! this rxn is actually elimination of ch3 to give diene - might be imp rxn x13c7h117 = mch2nch2j 1.00e+08 0.86 8700. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! as used to determine MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h4 + c*ccjc*c = x13c7h117 8.5e+10 0.0 11300. ! add of allylic type rad to c of c#c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) aec7h11d = mch3n1j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) cyhx13ene + ch3 = mch3n2j 1.3e+3 2.48 8520. ! add. of ch3 to int. c of c=c (c=c within ring structure) ! analogy to ic4h8 + ch3 = neoc5h11 ! Table 3 Int J Chem Kinet 38: 250–275 (2006) ! this rxn is actually elimination of ch3 to give diene - might be imp rxn x24c7h117 = mch3n2j 1.00e+08 0.86 8700. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! as used to determine MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h4 + c5h713-1 = x24c7h117 2.00e+11 0.0 2010.0 ! add. of vinyl rad to internal c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit c2h2 + c3h5-s = c5h713-1 8.5e+10 0.0 11300. ! add of allylic type rad to c of c#c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) x13c7h116 = mch3n5j 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! as used to determine MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c3h6 + c4h5-n = x13c7h116 2.00e+11 0.0 2010.0 ! add. of vin type rad to terminal c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit cyhx14ene + ch3 = mch3n6j 1.3e+3 2.48 8520. ! add. of ch3 to int. c of c=c (c=c within ring structure) ! analogy to ic4h8 + ch3 = neoc5h11 ! Table 3 Int J Chem Kinet 38: 250–275 (2006) ! this rxn is actually elimination of ch3 to give diene - might be imp rxn x15c7h113 = mch3n6j 1.00e+08 0.86 8700. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) x16c7h113 = mch3nch2j 1.00e+08 0.86 1903. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 exo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) x14c7h117 = mch3nch2j 1.00e+08 0.86 1903. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 exo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h4 + c5h714-1 = x14c7h117 2.00e+11 0.0 2010.0 ! add. of vin type rad to c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit c2h2 + c3h5-a = c5h714-1 8.5e+10 0.0 11300. ! add of allylic type rad to c of c#c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) gmc7h11l = chxdch22j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h4 + ic5h7 = gmc7h11l 8.5e+10 0.0 11300. ! add. of allyl rad. to terminal c of c=c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) kmc7h11g = chxdch23j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h4 + c5h714-4 = kmc7h11g 8.5e+10 0.0 11300. ! add. of allyl(t) type rad to c of c=c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) c3h4-a + c2h3 = c5h714-4 2.00e+11 0.0 2010.0 ! add. of vinyl to c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit x16c7h112 = chxdch23j 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! as used to determine MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c3h4-a + c4h71-4 = x16c7h112 1.32e+4 2.48 6130. ! add. of c2h5 to terminal c of c=c ! analogy with c2h4 + c2h5 = pc4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) aec7h11a = chxdch24j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c3h4-a + c4h71-4 = aec7h11a 1.89e+3 2.67 6850. ! add. of c2h5 to internal c of c=c ! Analogy with c3h6 + ch3 = ic4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) ! EJS july: allylic radical isomerisation ! chxdch22j = mch1nch2j ! resonantly stabilised rad. we assume to be same ! EJS july 07: Reaction of resonantly stablized ene radicals with ho2 (mchene + ho2 = mcheneoj + oh) ! RC 11: R + HO2 = RO + OH mch1n3j + ho2 = mch1n3oj + oh 7.00E+12 0. -1000. mch1n6j + ho2 = mch1n6oj + oh 7.00E+12 0. -1000. chxdch22j + ho2 = mch1nch2oj + oh 3.50E+12 0. -1000. chxdch22j + ho2 = chxdch22oj + oh 3.50E+12 0. -1000. mch2n1j + ho2 = mch2n1oj + oh 7.00E+12 0. -1000. mch2n4j + ho2 = mch2n4oj + oh 7.00E+12 0. -1000. mch3n2j + ho2 = mch3n2oj + oh 7.00E+12 0. -1000. mch3n5j + ho2 = mch3n5oj + oh 7.00E+12 0. -1000. ! Decomp of products from addition of ho2 to resonantly stabilised (mcheneoj, above) ! hc6h10cho-gl = mch1n3oj 1.00e+08 0.86 1903. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 exo addition ! as used to determine MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h4 + ic3h5chcho = hc6h10cho-gl 8.5e+10 0.0 11300. ! add. of allyls type radical to c of c=c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) bc6h10cho-af = mch1n6oj 1.00e+08 0.86 1903. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 exo addition ! as used to determine MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h4 + c4h6cho1-43 = bc6h10cho-af 8.5e+10 0.0 11300. ! add. of allyl(t) type rad to c of c=c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) mch1ch2oh6j = mch1nch2oj 2.0e+11 0.0 26850. ! H-isomerisation 5-membered ring, secondary type h ! Recommended rate from Curran et al ! C&F 129:253–280 (2002) hx13n3ch2oh6j = mch1ch2oh6j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! and MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h4 + bt13n2ch2oh1j = hx13n3ch2oh6j 2.00e+11 0.0 2010.0 ! add. of vinyl type radical to c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit ! WJP: Put in reverse rate from thermo and use c4h4 generic instead of c*cc#c bt13n2ch2oh1j = c4h4 + ch2oh 8.03E+10 1.168 27536.0 !WJP: Specified by reverse addition rate listed below. !Used specfic C4H4 isomer to calculated reverse rate with ChemRev. !c*cc#c + ch2oh = bt13n2ch2oh1j 1.89e+3 2.67 6850. ! add. of 'ch2oh type radical' to internal c of c=c ! closest is add. of c2h5 to internal c of c=c ! Analogy with c3h6 + ch3 = ic4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) cyhx1n3*o + ch3 = mch2n1oj 1.3e+3 2.48 8520. ! add. of ch3 to c of c=o within a ring structure ! analogy to ic4h8 + ch3 = neoc5h11 ! Table 3 Int J Chem Kinet 38: 250–275 (2006) cyhx1n3*o + h = cyhx1n3*o4j + h2 1.00e+05 2.50 -1912. ! H abs rate rule for secondary Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cyhx1n3*o + o = cyhx1n3*o4j + oh 1.592e+11 0.7 3107.07 ! H abs rate rule for secondary Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cyhx1n3*o + oh = cyhx1n3*o4j + h2o 6.34e+06 2.0 -1434.0 ! H abs rate rule for secondary Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cyhx1n3*o + ch3 = cyhx1n3*o4j + ch4 3.18E+12 0. 6931. ! EJS july 07 Used SEC rate rule from Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cyhx1n3*o + ho2 = cyhx1n3*o4j + h2o2 1.36e+04 2.50 10113.8 ! H abs rate rule for seconary allylic H ! Scott & Walker,C&F 129:365–377 (2002) ! Estimated based on ethylbenzene+ho2 x135c6h73oj = cyhx1n3*o4j 1.00e+08 0.86 1903. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 exo addition ! as used to determine MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c*cc*c*o + c2h3 = x135c6h73oj 3.39e+8 0.0 2490. ! add. of vinyl radical to internal c of c=c=o ! Analogy with the rxn ch2o + c2h3 = ch2=chch2o ! From NIST database, Radom et al ! Can J. Chem 81: 431-442 (2003) x3c6h11cho-27 = mch2n1oj 1.00e+08 0.86 1903. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 exo addition ! as used to determine MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h4 + ac3h4coch3 = x3c6h11cho-27 8.5e+10 0.0 11300. ! add. of 'allyls type rad' (c=ccjc(=o)c) to terminal c of c=c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) jc6h10cho-lg = mch2n4oj 1.00e+08 0.86 1903. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 exo addition ! as used to determine MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h4 + ac3h4ch2cho = jc6h10cho-lg 8.5e+10 0.0 11300. ! add. of allyls type rad. to c of c=c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) x2c6h10cho-16 = mch3n2oj 1.00e+08 0.86 1903. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 exo addition ! as used to determine MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c3h6 + c2h3chcho = x2c6h10cho-16 8.5e+10 0.0 11300. ! add. of allyls type radical to terminal c of c=c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) dc6h10cho-fa = mch3n5oj 1.00e+08 0.86 1903. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 exo addition ! as used to determine MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c3h6 + c2h3chcho = dc6h10cho-fa 8.5e+10 0.0 11300. ! add. of allyls type radical to internal c of c=c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) hx2*ch21*o6j = chxdch22oj 1.00e+08 0.86 1903. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 exo addition ! as used to determine MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h4 + bt2*ch21*o4j = hx2*ch21*o6j 1.32e+4 2.48 6130. ! add. of 'c2h5' rad. to terminal c of c=c ! analogy with c2h4 + c2h5 = pc4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) c2h4 + ch2ccho = bt2*ch21*o4j 2.00e+11 0.0 2010.0 ! add. of 'vins' type rad to terminal c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit ! EJS july 07: Beta scission of h to form diene ! Rules from HJC Table 3 IJCK 38: 250–275 (2006). Allylic Ea reduced by 1000 cal ! mch13dien + h = mch1n3j 1.25E+12 0.51 2620. mch13dien + h = mch1n4j 1.25E+12 0.51 1620. mch14dien + h = mch1n4j 1.25E+12 0.51 2620. mch14dien + h = mch1n5j 1.25E+12 0.51 2620. mch15dien + h = mch1n5j 1.25E+12 0.51 1620. mch15dien + h = mch1n6j 1.25E+12 0.51 2620. mch15dien + h = mch2n1j 1.25E+12 0.51 2620. mch24dien + h = mch2n4j 1.25E+12 0.51 2620. mch24dien + h = mch2n5j 1.25E+12 0.51 1620. mch25dien + h = mch2n5j 1.25E+12 0.51 2620. mch15dien + h = mch2n6j 6.25E+11 0.51 1620. mch25dien + h = mch2n6j 1.25E+12 0.51 2620. mch13dien + h = mch3n1j 1.25E+12 0.51 1620. mch14dien + h = mch3n1j 1.25E+12 0.51 2620. mch13dien + h = mch3n2j 6.25E+11 0.51 2620. mch24dien + h = mch3n5j 1.25E+12 0.51 2620. mch14dien + h = mch3n6j 6.25E+11 0.51 2620. mch24dien + h = mch3n6j 1.25E+12 0.51 1620. chxdch22n + h = chxdch22j 1.25E+12 0.51 2620. chxdch22n + h = chxdch23j 1.25E+12 0.51 1620. chxdch23n + h = chxdch23j 1.25E+12 0.51 2620. chxdch23n + h = chxdch24j 1.25E+12 0.51 2620. ! EJS july 07 Reactions of mch-dienes - h abstraction ! all are allylic --- rates for the following abstractions come from Heyberger et al. (IJCK 2002) ! for ho2: scott and walker - rule based on ethylbenzene + ho2 C&F 129:365–377 (2002) mch13dien + h = mch13n5j + h2 5.02E+04 2.5 -1912. mch13dien + h = mch13n6j + h2 5.02E+04 2.5 -1912. mch13dien + h = mch13nch2j + h2 1.89E+05 2.5 2390. mch14dien + h = mch14n3j + h2 5.02E+04 2.5 -1912. mch14dien + h = mch14n6j + h2 5.02E+04 2.5 -1912. mch14dien + h = mch14nch2j + h2 1.89E+05 2.5 2390. mch15dien + h = mch15n3j + h2 5.02E+04 2.5 -1912. mch15dien + h = mch15n4j + h2 5.02E+04 2.5 -1912. mch15dien + h = mch15nch2j + h2 1.89E+05 2.5 2390. mch24dien + h = mch24n6j + h2 5.02E+04 2.5 -1912. mch24dien + h = mch24n1j + h2 1.26E+04 2.5 -1912. mch24dien + h = mch24nch2j + h2 1.89E+05 2.5 2390. mch25dien + h = mch25n4j + h2 5.02E+04 2.5 -1912. mch25dien + h = mch25n1j + h2 1.26E+04 2.5 -1912. mch25dien + h = mch25nch2j + h2 1.89E+05 2.5 2390. chxdch22n + h = chxdch22n4j + h2 5.02E+04 2.5 -1912. chxdch22n + h = chxdch22n5j + h2 1.30E+06 2.4 4471. chxdch22n + h = chxdch22n6j + h2 5.02E+04 2.5 -1912. chxdch23n + h = chxdch23n2j + h2 5.02E+04 2.5 -1912. chxdch23n + h = chxdch23n5j + h2 5.02E+04 2.5 -1912. chxdch23n + h = chxdch23n6j + h2 5.02E+04 2.5 -1912. mch13dien + o = mch13n5j + oh 7.96E+10 0.7 3107. mch13dien + o = mch13n6j + oh 7.96E+10 0.7 3107. mch13dien + o = mch13nch2j + oh 1.89E+11 0.7 5975. mch14dien + o = mch14n3j + oh 7.96E+10 0.7 3107. mch14dien + o = mch14n6j + oh 7.96E+10 0.7 3107. mch14dien + o = mch14nch2j + oh 1.89E+11 0.7 5975. mch15dien + o = mch15n3j + oh 7.96E+10 0.7 3107. mch15dien + o = mch15n4j + oh 7.96E+10 0.7 3107. mch15dien + o = mch15nch2j + oh 1.89E+11 0.7 5975. mch24dien + o = mch24n6j + oh 7.96E+10 0.7 3107. mch24dien + o = mch24n1j + oh 1.99E+10 0.7 3107. mch24dien + o = mch24nch2j + oh 1.89E+11 0.7 5975. mch25dien + o = mch25n4j + oh 7.96E+10 0.7 3107. mch25dien + o = mch25n1j + oh 1.99E+10 0.7 3107. mch25dien + o = mch25nch2j + oh 1.89E+11 0.7 5975. chxdch22n + o = chxdch22n4j + oh 7.96E+10 0.7 3107. chxdch22n + o = chxdch22n5j + oh 5.52E+05 2.45 2830. chxdch22n + o = chxdch22n6j + oh 7.96E+10 0.7 3107. chxdch23n + o = chxdch23n2j + oh 7.96E+10 0.7 3107. chxdch23n + o = chxdch23n5j + oh 7.96E+10 0.7 3107. chxdch23n + o = chxdch23n6j + oh 7.96E+10 0.7 3107. mch13dien + oh = mch13n5j + h2o 3.17E+06 2. -1434. mch13dien + oh = mch13n6j + h2o 3.17E+06 2. -1434. mch13dien + oh = mch13nch2j + h2o 3.00E+06 2. -239. mch14dien + oh = mch14n3j + h2o 3.17E+06 2. -1434. mch14dien + oh = mch14n6j + h2o 3.17E+06 2. -1434. mch14dien + oh = mch14nch2j + h2o 3.00E+06 2. -239. mch15dien + oh = mch15n3j + h2o 3.17E+06 2. -1434. mch15dien + oh = mch15n4j + h2o 3.17E+06 2. -1434. mch15dien + oh = mch15nch2j + h2o 3.00E+06 2. -239. mch24dien + oh = mch24n6j + h2o 3.17E+06 2. -1434. mch24dien + oh = mch24n1j + h2o 7.92E+05 2. -1434. mch24dien + oh = mch24nch2j + h2o 3.00E+06 2. -239. mch25dien + oh = mch25n4j + h2o 3.17E+06 2. -1434. mch25dien + oh = mch25n1j + h2o 7.92E+05 2. -1434. mch25dien + oh = mch25nch2j + h2o 3.00E+06 2. -239. chxdch22n + oh = chxdch22n4j + h2o 3.17E+06 2. -1434. chxdch22n + oh = chxdch22n5j + h2o 4.68E+07 1.61 -35. chxdch22n + oh = chxdch22n6j + h2o 3.17E+06 2. -1434. chxdch23n + oh = chxdch23n2j + h2o 3.17E+06 2. -1434. chxdch23n + oh = chxdch23n5j + h2o 3.17E+06 2. -1434. chxdch23n + oh = chxdch23n6j + h2o 3.17E+06 2. -1434. mch13dien + ch3 = mch13n5j + ch4 1.59E+12 0. 6931. mch13dien + ch3 = mch13n6j + ch4 1.59E+12 0. 6931. mch13dien + ch3 = mch13nch2j + ch4 1.50E-01 3.5 5736. mch14dien + ch3 = mch14n3j + ch4 1.59E+12 0. 6931. mch14dien + ch3 = mch14n6j + ch4 1.59E+12 0. 6931. mch14dien + ch3 = mch14nch2j + ch4 1.50E-01 3.5 5736. mch15dien + ch3 = mch15n3j + ch4 1.59E+12 0. 6931. mch15dien + ch3 = mch15n4j + ch4 1.59E+12 0. 6931. mch15dien + ch3 = mch15nch2j + ch4 1.50E-01 3.5 5736. mch24dien + ch3 = mch24n6j + ch4 1.59E+12 0. 6931. mch24dien + ch3 = mch24n1j + ch4 3.97E+11 0. 6931. mch24dien + ch3 = mch24nch2j + ch4 1.50E-01 3.5 5736. mch25dien + ch3 = mch25n4j + ch4 1.59E+12 0. 6931. mch25dien + ch3 = mch25n1j + ch4 3.97E+11 0. 6931. mch25dien + ch3 = mch25nch2j + ch4 1.50E-01 3.5 5736. chxdch22n + ch3 = chxdch22n4j + ch4 1.59E+12 0. 6931. chxdch22n + ch3 = chxdch22n5j + ch4 1.51E+00 3.46 5481. chxdch22n + ch3 = chxdch22n6j + ch4 1.59E+12 0. 6931. chxdch23n + ch3 = chxdch23n2j + ch4 1.59E+12 0. 6931. chxdch23n + ch3 = chxdch23n5j + ch4 1.59E+12 0. 6931. chxdch23n + ch3 = chxdch23n6j + ch4 1.59E+12 0. 6931. mch13dien + ho2 = mch13n5j + h2o2 6.80E+03 2.5 10113.8 mch13dien + ho2 = mch13n6j + h2o2 6.80E+03 2.5 10113.8 mch13dien + ho2 = mch13nch2j + h2o2 9.49E+03 2.6 13862.3 mch14dien + ho2 = mch14n3j + h2o2 6.80E+03 2.5 10113.8 mch14dien + ho2 = mch14n6j + h2o2 6.80E+03 2.5 10113.8 mch14dien + ho2 = mch14nch2j + h2o2 9.49E+03 2.6 13862.3 mch15dien + ho2 = mch15n3j + h2o2 6.80E+03 2.5 10113.8 mch15dien + ho2 = mch15n4j + h2o2 6.80E+03 2.5 10113.8 mch15dien + ho2 = mch15nch2j + h2o2 9.49E+03 2.6 13862.3 mch24dien + ho2 = mch24n6j + h2o2 6.80E+03 2.5 10113.8 mch24dien + ho2 = mch24n1j + h2o2 3.40E+03 2.5 10113.8 mch24dien + ho2 = mch24nch2j + h2o2 9.49E+03 2.6 13862.3 mch25dien + ho2 = mch25n4j + h2o2 6.80E+03 2.5 10113.8 mch25dien + ho2 = mch25n1j + h2o2 3.40E+03 2.5 10113.8 mch25dien + ho2 = mch25nch2j + h2o2 9.49E+03 2.6 13862.3 chxdch22n + ho2 = chxdch22n4j + h2o2 6.80E+03 2.5 10113.8 chxdch22n + ho2 = chxdch22n5j + h2o2 9.64E+03 2.6 13910. chxdch22n + ho2 = chxdch22n6j + h2o2 6.80E+03 2.5 10113.8 chxdch23n + ho2 = chxdch23n2j + h2o2 6.80E+03 2.5 10113.8 chxdch23n + ho2 = chxdch23n5j + h2o2 6.80E+03 2.5 10113.8 chxdch23n + ho2 = chxdch23n6j + h2o2 6.80E+03 2.5 10113.8 mch13dien + c2h5 = mch13n5j + c2h6 1.59E+12 0. 6931. mch13dien + c2h5 = mch13n6j + c2h6 1.59E+12 0. 6931. mch13dien + c2h5 = mch13nch2j + c2h6 1.50E-01 3.5 5736. mch14dien + c2h5 = mch14n3j + c2h6 1.59E+12 0. 6931. mch14dien + c2h5 = mch14n6j + c2h6 1.59E+12 0. 6931. mch14dien + c2h5 = mch14nch2j + c2h6 1.50E-01 3.5 5736. mch15dien + c2h5 = mch15n3j + c2h6 1.59E+12 0. 6931. mch15dien + c2h5 = mch15n4j + c2h6 1.59E+12 0. 6931. mch15dien + c2h5 = mch15nch2j + c2h6 1.50E-01 3.5 5736. mch24dien + c2h5 = mch24n6j + c2h6 1.59E+12 0. 6931. mch24dien + c2h5 = mch24n1j + c2h6 3.97E+11 0. 6931. mch24dien + c2h5 = mch24nch2j + c2h6 1.50E-01 3.5 5736. mch25dien + c2h5 = mch25n4j + c2h6 1.59E+12 0. 6931. mch25dien + c2h5 = mch25n1j + c2h6 3.97E+11 0. 6931. mch25dien + c2h5 = mch25nch2j + c2h6 1.50E-01 3.5 5736. chxdch22n + c2h5 = chxdch22n4j + c2h6 1.59E+12 0. 6931. chxdch22n + c2h5 = chxdch22n5j + c2h6 1.51E+00 3.46 5481. chxdch22n + c2h5 = chxdch22n6j + c2h6 1.59E+12 0. 6931. chxdch23n + c2h5 = chxdch23n2j + c2h6 1.59E+12 0. 6931. chxdch23n + c2h5 = chxdch23n5j + c2h6 1.59E+12 0. 6931. chxdch23n + c2h5 = chxdch23n6j + c2h6 1.59E+12 0. 6931. mch13dien + o2 = mch13n5j + ho2 6.20E+08 1.301 38339. mch13dien + o2 = mch13n6j + ho2 6.20E+08 1.301 38339. mch13dien + o2 = mch13nch2j + ho2 9.30E+08 1.301 40939. mch14dien + o2 = mch14n3j + ho2 6.20E+08 1.301 38339. mch14dien + o2 = mch14n6j + ho2 6.20E+08 1.301 38339. mch14dien + o2 = mch14nch2j + ho2 9.30E+08 1.301 40939. mch15dien + o2 = mch15n3j + ho2 6.20E+08 1.301 38339. mch15dien + o2 = mch15n4j + ho2 6.20E+08 1.301 38339. mch15dien + o2 = mch15nch2j + ho2 9.30E+08 1.301 40939. mch24dien + o2 = mch24n6j + ho2 6.20E+08 1.301 38339. mch24dien + o2 = mch24n1j + ho2 3.10E+08 1.301 38339. mch24dien + o2 = mch24nch2j + ho2 9.30E+08 1.301 40939. mch25dien + o2 = mch25n4j + ho2 6.20E+08 1.301 38339. mch25dien + o2 = mch25n1j + ho2 3.10E+08 1.301 38339. mch25dien + o2 = mch25nch2j + ho2 9.30E+08 1.301 40939. chxdch22n + o2 = chxdch22n4j + ho2 6.20E+08 1.301 38339. chxdch22n + o2 = chxdch22n5j + ho2 2E+13 0. 49640. chxdch22n + o2 = chxdch22n6j + ho2 6.20E+08 1.301 38339. chxdch23n + o2 = chxdch23n2j + ho2 6.20E+08 1.301 38339. chxdch23n + o2 = chxdch23n5j + ho2 6.20E+08 1.301 38339. chxdch23n + o2 = chxdch23n6j + ho2 6.20E+08 1.301 38339. ! EJS july 07 Additional path added: H Abs by h from diene radical to give aromatic plus h2 ! all allylic rates for the following abstractions come from Heyberger et al. (IJCK 2002) ! mch13n5j + h = c6h5ch3 + h2 5.02E+04 2.5 -1912. mch13n6j + h = c6h5ch3 + h2 5.02E+04 2.5 -1912. mch15n3j + h = c6h5ch3 + h2 5.02E+04 2.5 -1912. mch15n4j + h = c6h5ch3 + h2 5.02E+04 2.5 -1912. mch24n6j + h = c6h5ch3 + h2 5.02E+04 2.5 -1912. mch24n1j + h = c6h5ch3 + h2 1.26E+04 2.5 -1912. ! ! EJS july 07: Beta scission of h to form aromatic ! Rules from HJC Table 3 IJCK 38: 250–275 (2006). Allylic Ea reduced by 1000 cal ! Beta scission of ch3 --- rule is addition of ch3 to c6h6: Holt and Kerr, IJCK vol. 9, 1977 c6h5ch3 + h = mch13n5j 1.25E+12 0.51 1620. c6h5ch3 + h = mch13n6j 1.25E+12 0.51 1620. c6h5ch3 + h = mch15n3j 1.25E+12 0.51 1620. c6h5ch3 + h = mch15n4j 1.25E+12 0.51 1620. c6h5ch3 + h = mch24n6j 1.25E+12 0.51 1620. c6h5ch3 + h = mch24n1j 6.25E+11 0.51 1620. c6h6 + ch3 = mch24n6j 6.20E+11 0. 7.59E+03 ! Decomp of diene radicals. x135c7h96j = mch13n5j 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c3h4-p + c4h5-n = x135c7h96j 3.16e+11 0. 6000. ! add. of c2h3 to terminal c of c#c-c ! Addition of vinylic type rad to c c2h2 (ethyne) ! c2h2+c2h3 = c4h5 from Benson, IJCK (1989) gikc7h9-l = mch13n6j 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h2 + c5h7-1 = gikc7h9-l 3.16e+11 0. 6000. ! add. of vinyl type radical to c#c ! Addition of vinylic type rad to c c2h2 (ethyne) ! c2h2+c2h3 = c4h5 from Benson, IJCK (1989) x124c7h97j = chxdch22n4j 1.00e+08 0.86 8700. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h4 + c*c*cc*cj = x124c7h97j 2.00e+11 0.0 2010.0 ! add. of vinyl type rad to terminal c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit c2h2 + c3h3 = c*c*cc*cj 3.16e+11 0. 6000. ! add. of vinyl type radical to c#c ! Addition of vinylic type rad to c c2h2 (ethyne) ! c2h2+c2h3 = c4h5 from Benson, IJCK (1989) acec7h9-f = mch24n1j 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h2 + c5h7-4 = acec7h9-f 3.16e+11 0. 6000. ! add. of vinyl type radical to c#c ! Addition of vinylic type rad to c c2h2 (ethyne) ! c2h2+c2h3 = c4h5 from Benson, IJCK (1989) acec7h9-a = mch15n4j 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c3h4-p + c4h5-n = acec7h9-a 3.16e+11 0. 6000. ! add. of vin typr rad to internal c of c#c-c ! Addition of vinylic type rad to c c2h2 (ethyne) ! c2h2+c2h3 = c4h5 from Benson, IJCK (1989) gkmc7h9-l = chxdch23n6j 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h2 + ic5h7 = gkmc7h9-l 8.5e+10 0.0 11300. ! add of allylic type rad to c of c#c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) x126c7h95j = chxdch23n6j 1.00e+08 0.86 8700. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c4h6 + c3h3 = x126c7h95j 2.00e+11 0.0 2010.0 ! add. of vinyl typr rad to terminal c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit gikc7h9-g = mch15n3j 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h2 + c5h713-4 = gikc7h9-g 3.16e+11 0. 6000. ! add. of vin(s) type radical to c of c#c ! Addition of vinylic type rad to c c2h2 (ethyne) ! c2h2+c2h3 = c4h5 from Benson, IJCK (1989) gikc7h9-m = chxdch22n6j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c*c*cc*c + c2h3 = gikc7h9-m 2.00e+11 0.0 2010.0 ! add. of vinyl rad to internal c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit x135c7h97j = mch24nch2j 1.00e+08 0.86 8700. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) x136c7h97j = mch25nch2j 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h2 + c5h714-3 = x136c7h97j 8.5e+10 0.0 11300. ! add. of allyl type radical to c of c#c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) acec7h9-a2 = chxdch22n4j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c3h4-a + c4h5-n = acec7h9-a2 2.00e+11 0.0 2010.0 ! add. of vinyl rad to internal c of c=c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit gkmc7h9-g = chxdch22n5j 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h2 + c5h714-4 = gkmc7h9-g 3.16e+11 0. 6000. ! add. of vin(s) type radical to c of c#c ! Addition of vinylic type rad to c c2h2 (ethyne) ! c2h2+c2h3 = c4h5 from Benson, IJCK (1989) x136c7h96j = chxdch23n5j 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c3h4-a + c4h5-n = x136c7h96j 3.16e+11 0. 6000. ! add. of vin to c of terminal c of c=c=c ! Addition of vinylic type rad to c c2h2 (ethyne) ! c2h2+c2h3 = c4h5 from Benson, IJCK (1989) ! Addition of ho2 to resonantly stabilised diene radicals. ! RC 11: R + HO2 = RO + OH mch13n5j + ho2 = mch13n5oj + oh 7.00E+12 0. -1000. mch13n6j + ho2 = mch13n6oj + oh 7.00E+12 0. -1000. chxdch22n4j + ho2 = mch13nch2oj + oh 7.00E+12 0. -1000. mch13n5j + ho2 = mch14n3oj + oh 7.00E+12 0. -1000. mch24n1j + ho2 = mch14n3oj + oh 7.00E+12 0. -1000. mch13n6j + ho2 = mch14n6oj + oh 7.00E+12 0. -1000. mch15n4j + ho2 = mch14n6oj + oh 7.00E+12 0. -1000. chxdch23n6j + ho2 = mch14nch2oj + oh 7.00E+12 0. -1000. mch15n3j + ho2 = mch15n3oj + oh 7.00E+12 0. -1000. chxdch22n6j + ho2 = mch15nch2oj + oh 7.00E+12 0. -1000. mch24n1j + ho2 = mch24n1oj + oh 7.00E+12 0. -1000. mch24n6j + ho2 = mch24n6oj + oh 7.00E+12 0. -1000. x135c7h97j + ho2 = x135c7h97oj + oh 7.00E+12 0. -1000. mch15n3j + ho2 = mch25n1oj + oh 7.00E+12 0. -1000. mch24n6j + ho2 = mch25n4oj + oh 7.00E+12 0. -1000. c5h714-3 + ho2 = c5h714-3oj + oh 7.00E+12 0. -1000. chxdch22n4j + ho2 = chxdch22n4oj + oh 7.00E+12 0. -1000. chxdch22n6j + ho2 = chxdch22n6oj + oh 7.00E+12 0. -1000. chxdch22n4j + ho2 = chxdch23n2oj + oh 7.00E+12 0. -1000. chxdch23n5j + ho2 = chxdch23n5oj + oh 7.00E+12 0. -1000. chxdch23n6j + ho2 = chxdch23n6oj + oh 7.00E+12 0. -1000. ! decomp of products from above ikc6h8cho-gl = mch13n5oj 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c2h2 + ac4h6cho-da = ikc6h8cho-gl 3.16e+11 0. 6000. ! add. of c2h3 type rad to terminal c of c#c-c ! Addition of vinylic type rad to c c2h2 (ethyne) ! c2h2+c2h3 = c4h5 from Benson, IJCK (1989) c3h4-p + ch2cho = ac4h6cho-da 1.89e+3 2.67 6850. ! add. of 'ch2(cho) type radical' to internal c of c=c ! closest is add. of c2h5 to internal c of c=c ! Analogy with c3h6 + ch3 = ic4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) x24c6h8cho-72 = mch13n6oj 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) x24c6h8cho-72 = c3h4-p + ch2chchcho 2.09E+22 -2.235 47997.30 ! WJP: Computed using ChemRev from reverse rate below. ! Used correct c4h5o isomer (c*occ*cj) to compute reverse rate ! Lump into ch2chchcho to avoid new species !c3h4-p + c*occ*cj = x24c6h8cho-72 3.16e+11 0. 6000. ! add. of c2h3 to terminal c of c#c-c ! Addition of vinylic type rad to c c2h2 (ethyne) ! c2h2+c2h3 = c4h5 from Benson, IJCK (1989) ch2o + cyhx13n1j = mch13nch2oj 3.39e+8 0.0 2490. ! add. of vin type radical (in a ring structure) to c of ch2o ! Analogy with the rxn ch2o + c2h3 = ch2=chch2o ! From NIST database, Radom et al ! Can J. Chem 81: 431-442 (2003) x135c6h72 = cyhx13n1j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) adc6h8cho-fa = mch14n3oj 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) adc6h8cho-fa = c3h4-p + ch2chchcho 6.17E+20 -2.196 18749.41 !WJP: From reverse, addition rate below using ChemRev !Trange(K) = [ 300 - 5000] ; S= 4.7E-02 !Used actual species thermo (c*oc*ccj) to compute rate. ! Lump c*oc*ccj into ch2chchcho !c3h4-p + c*oc*ccj = adc6h8cho-fa 8.5e+10 0.0 11300. ! add of allylic type rad to c of c#c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) x25c6h8cho-72 = mch14n6oj 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) x25c6h8cho-72 = c3h4-p + ch2chchcho 3.79E+19 -1.856 20322.92 !From reverse rate below using ChemRev !Trange(K) = [ 300 - 5000] ; S= 1.7E-01 ! used specific isomer c*oc*ccj thermo for reverse rate calculation !lumped c*oc*ccj into ch2chchcho !c3h4-p + c*oc*ccj = x25c6h8cho-72 8.5e+10 0.0 11300. ! add of allylic type rad to c of c#c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) ch2o + cyhx13n1j = mch14nch2oj 3.39e+8 0.0 2490. ! add. of vins type radical to c of ch2o ! Analogy with the rxn ch2o + c2h3 = ch2=chch2o ! From NIST database, Radom et al ! Can J. Chem 81: 431-442 (2003) adc6h8cho-fa = mch15n3oj 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) ch2o + cyhx13n1j = mch15nch2oj 3.39e+8 0.0 2490. ! add. of vins type radical to c of ch2o ! Analogy with the rxn ch2o + c2h3 = ch2=chch2o ! From NIST database, Radom et al ! Can J. Chem 81: 431-442 (2003) cyhx24n1*o + ch3 = mch24n1oj 1.3e+3 2.48 8520. ! add. of ch3 to c of c=o within a ring structure ! analogy to ic4h8 + ch3 = neoc5h11 ! Table 3 Int J Chem Kinet 38: 250–275 (2006) cyhx24n1*o + h = c6h5o + h2 1.00e+05 2.50 -1912. ! H abs rate rule for secondary Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cyhx24n1*o + o = c6h5o + oh 1.592e+11 0.7 3107.07 ! H abs rate rule for secondary Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cyhx24n1*o + oh = c6h5o + h2o 6.34e+06 2.0 -1434.0 ! H abs rate rule for secondary Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cyhx24n1*o + ch3 = c6h5o + ch4 3.18E+12 0. 6931. ! EJS july 07 Used SEC rate rule from Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cyhx24n1*o + ho2 = c6h5o + h2o2 1.36e+04 2.50 10113.8 ! H abs rate rule for seconary allylic H ! Scott & Walker,C&F 129:365–377 (2002) ! Estimated based on ethylbenzene+ho2 cec6h8cho-af = mch24n6oj 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) cec6h8cho-af = c4h71-1+c2h2+co 2.07e+21 -2.297 38732.9 ! WJP: reverse of c2h3+co=c2h3co from thermo ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) ! assume shift of formyl H atom. !c2h2 + cc4h6cho-ad = cec6h8cho-af 3.16e+11 0. 6000. ! add. of c2h3 type rad to terminal c of c#c-c ! Addition of vinylic type rad to c c2h2 (ethyne) ! c2h2+c2h3 = c4h5 from Benson, IJCK (1989) !c2h2 + ch3chcho = cc4h6cho-ad 8.5e+10 0.0 11300. ! add of allylic type rad to c of c#c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) x135c7h97oj = ch2o + c4h5-n + c2h2 4.12E+14 -1.022 43730.17 !WJP: from reverse rate and ChemRev. Used specific reaction below. !Trange(K) = [ 300 - 5000] ; S= 2.6E-01 ! Assume linc6h7 = c4h5-n + c2h2 !ch2o + linc6h7 = x135c7h97oj 3.39e+8 0.0 2490. ! add. of vins type radical to c of ch2o ! Analogy with the rxn ch2o + c2h3 = ch2=chch2o ! From NIST database, Radom et al ! Can J. Chem 81: 431-442 (2003) cyhx24n1*o + ch3 = mch25n1oj 1.3e+3 2.48 8520. ! add. of ch3 to c of c=o within a ring structure ! analogy to ic4h8 + ch3 = neoc5h11 ! Table 3 Int J Chem Kinet 38: 250–275 (2006) gjc6h8cho-lg = mch25n4oj 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) c4h6cho1-13+c2h2 = gjc6h8cho-lg 8.5e+10 0.0 11300. ! add of allylic type rad to c of c#c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) !ch2o + cc*ccjc*o = gjc6h8cho-lg 8.5e+10 0.0 11300. ! add of allylic type rad to c of ch2o ! ! analogy with addition of allylic rad to terminal c in c=c-c ! ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) c4h6cho1-13=>c4h71-1+co 7.85e11 -1.12 20600.0 ! 1,4 h shift from allylic to formyl radical followed by CO elimination ! Assume H shift is rate limiting (WJP) !1,4 sec-sec H shift rate from Matheu et al. IJCK 35: 95-110 (2003) c2h3cho + c2h3 = c5h714-3oj 3.39e+8 0.0 2490. ! add. of vins type radical to c of ch2o ! Analogy with the rxn ch2o + c2h3 = ch2=chch2o ! From NIST database, Radom et al ! Can J. Chem 81: 431-442 (2003) x14c6h8cho-72 = chxdch22n4oj 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) x14c6h8cho-72 = c3h4-a + ch2chchcho 3.02E+21 -2.204 42245.86 !from ChemRev and reverse, addition rate below. Used c*occ*cj thermo to compute !Trange(K) = [ 300 - 5000] ; S= 1.8E-01 !Lump c*occ*cj into ch2chchcho to avoid new species !c3h4-a + c*occ*cj = x14c6h8cho-72 3.16e+11 0. 6000. ! add. of c2h3 type rad to terminal c of c#c-c ! Addition of vinylic type rad to c c2h2 (ethyne) ! c2h2+c2h3 = c4h5 from Benson, IJCK (1989) x14c6h8cho-72 = chxdch22n6oj 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) x14c6h8cho-72 = chxdch23n2oj 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) x14c6h8cho-72 = chxdch23n5oj 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) x14c6h8cho-72 = chxdch23n6oj 1.00e+08 0.86 8500. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition ! determined rate as in MCH Orme paper Table 10 JPCA vol 110. 114-131 (2006) ! EJS july 07 - mchde is no longer a lumped species. ! When mchje is 6-methyl-cyclohex-1-ene-4-yl (secondary radical): !c*ccc*cc.c = mchje 6.0E+11 0.0 8000. !CVN est: A from isom, Ea from addition !c*cc*cc+c2h3 = c*ccc*cc.c 2.00E+11 0.0 3000. !CVN est for c2h3 addition ! When mchje is 5-methyl-cyclohex-1-ene-6yl: ! cc*ccc*ccj = mchje (add?) ! cc*cc*c+c2h4 = cc*ccc*ccj !! mchde+oh = mchjde+h2o 2.25E+13 0.0 1217. !mche+oh: Ea- 1k !! mchde+ho2 = mchjde+h2o2 1.40E+12 0.0 13900. !! mchde+ch3 = mchjde+ch4 1.00E+11 0.0 6300. !! mchde+c2h5 = mchjde+c2h6 1.00E+11 0.0 7300. !! mchde+o2 = mchjde+ho2 2.70E+13 0.0 38200. !Ea+5kcal ! !mchjde+oh = c6h5ch3+h2o 2.41E+06 2.00 -1192. !CVN est !mchjde+ho2 = c6h5ch3+h2o2 1.32E+04 2.50 -1490. !mchjde+ch3 = c6h5ch3+ch4 1.63E+06 1.87 -1113. !mchjde+c2h5 = c6h5ch3+c2h6 1.32E+04 2.51 -111. ! h+c6h5ch3 = mchjde 7.8e13 0.0 0.0 ! Analogy with benzene+h,1992BAU/COB411-429 ! mchjde+o2 = c6h5ch3+ho2 6.00E+13 0.00 0. ! ! mchjde is methycyclohexadiene radical, it has 3 resonant structures that lead to 3 sets of products: ! c6h6+ch3=mchjde 6.2e11 0.0 7.59e3 ! Holt and Kerr, IJCK vol. 9, 1977 ! mchjde => c3h5-s+c2h2+c2h2 9.29E+16 -0.195 44703. ! k from rev of cc*cc*cc*cj=mchdej (2.76E+12 0.0 4000.) ! !---------------- mchyo23 ------------------ ! mchyo23 is a lumped species of all the MCH 3-membered ring ethers. ! For products assume that an H atom on the 3 membered ether ring is abstracted. ! Use same rates as mchyo25 mchyo23 + o2 => c3h6 + c2h4 + hcco + ho2 1.40E+13 0.0 47000.0 mchyo23 + oh => c3h6 + c2h4 + hcco + h2o 2.50E+12 0.0 0.0 mchyo23 + ho2 => c3h6 + c2h4 + hcco + h2o2 5.0E+12 0.0 17700.0 mchyo23 + ch3 => c3h6 + c2h4 + hcco + ch4 5.0E+12 0.0 7500.0 !est mchyo23 + c2h5 => c3h6 + c2h4 + hcco + c2h6 5.0E+12 0.0 9000.0 !est mchyo23 + o2 => c2h4 + ch3chco + c2h3 + ho2 1.40E+13 0.0 47000.0 mchyo23 + oh => c2h4 + ch3chco + c2h3 + h2o 2.50E+12 0.0 0.0 mchyo23 + ho2 => c2h4 + ch3chco + c2h3 + h2o2 5.0E+12 0.0 17700.0 mchyo23 + ch3 => c2h4 + ch3chco + c2h3 + ch4 5.0E+12 0.0 7500.0 !est mchyo23 + c2h5 => c2h4 + ch3chco + c2h3 + c2h6 5.0E+12 0.0 9000.0 !est !---------------- mchyo25 ------------------ mchyo25+oh = c4h6+ch3chcho+h2o 2.50E+12 0.0 0.0 !iOctane for c7h14o1-2+oh mchyo25+oh = c*cc*cc+ch2cho+h2o 2.50E+12 0.0 0.0 !iOctane for c7h14o1-2+oh mchyo25+oh = cc.c*cccco+h2o 2.50E+12 0.0 0.0 ! est mchyo25+ho2 = c4h6+ch3chcho+h2o2 5.0E+12 0.0 16700. !iOctane for c7h14o1-2+oh: Ea-1k mchyo25+ho2 = c*cc*cc+ch2cho+h2o2 5.0E+12 0.0 16700. mchyo25+ho2 = cc.c*cccco+h2o2 5.0E+12 0.0 15700. !Ea-2k mchyo25+ch3 = c4h6+ch3chcho+ch4 5.0E+12 0.0 7500. !est mchyo25+ch3 = c*cc*cc+ch2cho+ch4 5.0E+12 0.0 7500. !est mchyo25+ch3 = cc.c*cccco+ch4 5.0E+12 0.0 6500. !est mchyo25+c2h5 = c4h6+ch3chcho+c2h6 5.0E+12 0.0 9000. !est mchyo25+c2h5 = c*cc*cc+ch2cho+c2h6 5.0E+12 0.0 9000. !est mchyo25+c2h5 = cc.c*cccco+c2h6 5.0E+12 0.0 8000. !est mchyo25+o2 => c4h6+ch3chcho+ho2 1.40E+13 0.0 47000. mchyo25+o2 => c*cc*cc+ch2cho+ho2 1.40E+13 0.0 47000. mchyo25+o2 = cc.c*cccco+ho2 1.40E+13 0.0 46000. hco+x13c6h10 = cc.c*cccco 1.0E+11 0.0 6000. !iOctane rule ! WJP: cc.c*cccco species only used in 6 reactions: remove species? !Reactions of mchyo14 !Not added currently due to low branching of mch to mchr1 and mchr4 !------------- chxdch2 ------------ (WJP: move with all MCH allkyl radicals) ! chxdch2+h = mchr1 3.0E+13 0.0 3000. !CVN est: h addition to ext c=c !chxdch2+h = mchr1 1.06e12 0.51 1230.0 ! Analogy with ic4h8+h=tc4h9, Curran, Alkyl decomp, IJCK, submitted 2004 ! chxdch2+h = cychexch2 1.0E+13 0.0 2500. !CVN est: h addition to int c=c !chxdch2+h = cychexch2 6.25e11 0.51 2620.0 ! Analogy with ic4h8+h=ic4h9, Curran, Alkyl decomp, IJCK, submitted 2004 !----------------- 2nd O2 association & further reactions --------- !---mch2qj3--- mch2qj3+o2 = mch2q3qj 3.00E+12 0.0 0.0 ! 5-membered ring: ! Ea reduced by 3 kcal for O2QOOH isomerizations: !mch2q3qj = mch2o3q+oh 3.33E+10 0.0 23850. !o2qooh isomer based on iOctane (5-mem), Curran et al. CF 2002, ! increase Ea by 2.5 kcal (Gulati and Walker). A factor should be 1.0e11 not 3.33e10: !mch2q3qj = mch2o3q+oh 1.00E+11 0.0 26350.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+2.5kcal from Gulati & Walker !mch2q3qj = mch2o3q+oh 6.2E+10 0.0 24500.0 !Curran et al. Isooctane, CF2002, sec C-H, A-factor x 0.6, Ea+0.6 ( Handford-Styring & Walker) - 3 kcal for weak C-H mch2q3qj = mch2o3q+oh 6.0E+10 0.0 24100.0 !Sarathy et al., iso-alkanes, CF2011, sec C-H, 5-mem ring, A-factor x 0.6, Ea+0.65 ( Handford-Styring & Walker) - 3 kcal for weak C-H !mch2o3q is a ketohydroperoxide ! According to Yang and Simmie these isomerizations are not likely because the H-atom to be abstracted ! is in the equilateral position. !mch2o3q = mch2o3oj+oh 1.50E+16 0.0 42000. !iOctane rule !mch2o3oj+oh = mch2o3q 1.0E+13 0.0 0.0 !CVN est !mch2o3q = mch2o3oj+oh 1.0E+16 0.0 39000. !Sarathy et al. rule, iso-alkanes, CF2011 !BWW: Change activation energy to 41600 per discussion with WJP on 06-MAR-2013 mch2o3q = mch2o3oj+oh 1.0E+16 0.0 41600. ! The following are ring opening: (what does "slower than ring opening" mean?) !mch2o3oj => c3h6cho-1+ch3chco 9.61E+12 0.195 32665. ! reverse from product addition (this is slower than ring opening) WJP: not possible. Both products are radicals. !stable intermediate: (uncomment following reaction:) ! if co breaks off get: !mch2o3oj = c3h6+ch2ch2cho+co 1.09E+11 0.275 26673. ! reverse from product addition WJP: rate seem too slow compared to other similar rates mch2o3oj = c3h6+ch2ch2cho+co 1.1e18 -0.8 20500.0 ! WJP:Generic rate based on mch2o6oj ! mch2o3oj = c5h10cho-2+co 1.09E+11 0.275 26673. ! Same rxn as above, except c5h10cho-2 does not break down at low T. mch2o3oj = c2h4+c3h6+hcocj*o 1.1e18 -0.8 20500.0 ! WJP:Generic rate based on mch2o6oj decomposition !WJP: remove this path is too sloo compared to ring opening and makes species not consumed !mch2o3oj+o2 = ho2+mch2o3o 3.0E+13 0.0 2600. !CVN est ! !---mch2qj1--- mch2qj1+o2 = mch2q1qj 1.50E+12 0.0 0.0 ! WJP: don't understand Ea increase of 1 kcal: !mch2q1qj = mch2o1q+oh 3.33E+10 0.0 24850. !based on iOctane (5-mem) !Ea increased by 1 kcal due to weaker position 1 ! increase Ea by 2.5 kcal (Gulati and Walker). A factor should be 1.0e11 not 3.33e10: !mch2q1qj = mch2o1q+oh 1.0e11 0.0 26350.0 !Curran et al. Isooctane, CF2002, 5-mem ring, sec C-H, Ea+2.5kcal from Gulati & Walker !mch2q1qj = mch2o1q+oh 6.2e10 0.0 24500.0 !Curran et al. Isooctane, CF2002, 5-mem ring, sec C-H, Ea+2.5kcal from Gulati & Walker mch2q1qj = mch2o1q+oh 6.0e10 0.0 24100.0 !Sarathy et al., iso-alkanes, CF2011, sec C-H, 5-mem ring, A-fact x 0.6, Ea+0.65 (Handford-Styring & Walker) - 3 kcal for weak C-H) !mch2o1q = mch2o1oj+oh 1.50E+16 0.0 42000. !iOctane rule !mch2o1oj+oh = mch2o1q 1.0E+13 0.0 0.0 !CVN est !mch2o1q = mch2o1oj+oh 1.0E+16 0.0 39000. !Sarathy et al. rule, iso-alkanes, CF2011 !BWW: Change activation energy to 41600 per discussion with WJP on 06-MAR-2013 mch2o1q = mch2o1oj+oh 1.0E+16 0.0 41600. ! How were the following commented out products arrived at? !mch2o1oj = c3h6cho-1+ch3chco 9.61E+12 0.195 32665. ! reverse from product addition (this is slower than ring opening) !mch2o1oj = c2h4+hco+co+c3h6 1.09E+11 0.275 26673. ! reverse from product addition (this is slower than ring opening) !mch2o1oj => c4h8coch3-1 + co 9.61E+12 0.195 32665. ! reverse from product addition WJP: 90% goes this way at 734 K, eliminate: don't understand this product path !Both beta decompositions give the same products: mch2o1oj => 2c2h4+ch3co+co 1.2E+13 0.0 11900. ! WJP: Rate rule for MCHXOYOJ decomposition, X2. ! (for 3 products in the above rxn use ch3coco = ch3co + co) ch3+chx1o2o = mch2o1oj 8.0E+12 0.0 8500. !CVN est (A factor doubled for 2 C=O positions) WJP: product path not important. Ring opening faster. !---mch2qx--- mch2qx+o2 = mch2qxqj 2.0E+12 0.0 0.0 ! second isomer, Ea reduced by 3 kcal for weak C-H: !mch2qxqj = mch2oxq+oh 4.17E+09 0.0 17850. !(6-mem) ! should have used 1.25e10 for A-factor above. !mch2qxqj = mch2oxq+oh 7.50E+10 0.0 17850.0 !Curran et al. Isooctane, CF2002, sec C-H, factor of 6 for rotor not tied up !mch2qxqj = mch2oxq+oh 3.8E+10 0.0 17850.0 !Curran et al. Isooctane, CF2002, sec C-H, factor of 3 for rotor not tied up !mch2qxqj = mch2oxq+oh 3.75e10 0.0 17450.0 !Sarathy et al., iso-alkanes, CF2011, sec C-H, 6-mem ring, x 3 for rotor not tied up, minus 3 kcal for weak C-H, partial acyclic RO2 isomer mch2qxqj = mch2oxq+oh 4.665E+07 1.14 14900.0 !WJP: acyclic alkane 1,5s from Villano et al. JPCA 2011, CCC(C)COO• => CC•C(C)COOH ! Ea-3kcal for weak C-H, times 3 for rotor not tied up !mch2oxq = mch2oxoj+oh 1.50E+16 0.0 42000. !mch2oxoj+oh = mch2oxq 1.0E+13 0.0 0.0 !CVN est !mch2oxq = mch2oxoj+oh 1.0E+16 0.0 39000. !Sarathy et al. rule, iso-alkanes, CF2011 !BWW: Change activation energy to 41600 per discussion with WJP on 06-MAR-2013 mch2oxq = mch2oxoj+oh 1.0E+16 0.0 41600. ch2o+chx1*o2j = mch2oxoj 1.00E+11 0.0 11900. ! iOctane rate for c2h5+ch2o !---mch2qj4--- mch2qj4+o2 = mch2q4qj 1.5E+12 0.0 0.0 !mch2q4qj = mch2o4q+oh 4.17E+09 0.0 17850. !(6-mem) ! correct reduction of above a-factor by 3: !mch2q4qj = mch2o4q+oh 1.25E+10 0.0 20350.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+2.5kcal from Gulati & Walker. !mch2q4qj = mch2o4q+oh 4.6E+10 0.0 21100.0 !Curran et al. Isooctane, CF2002, sec C-H, A-factor x 3.7, Ea+3.2 ( Handford-Styring & Walker) - 3 kcal for weak C-H mch2q4qj = mch2o4q+oh 4.6E+10 0.0 20650.0 !Sarathy et al., iso-alkanes, CF2011, sec C-H, 6-mem ring, A-factor x 3.7, Ea+3.2 (Handford-Styring & Walker) minus 3 kcal for weak C-H) !mch2o4q = mch2o4oj+oh 1.50E+16 0.0 42000. !mch2o4oj+oh = mch2o4q 1.0E+13 0.0 0.0 !CVN est !mch2o4q = mch2o4oj+oh 1.0E+16 0.0 39000. !Sarathy et al. rule, iso-alkanes, CF2011 !BWW: Change activation energy to 41600 per discussion with WJP on 06-MAR-2013 mch2o4q = mch2o4oj+oh 1.0E+16 0.0 41600. mch2o4oj => ch2cho+ch3chco+c2h4 1.73E+12 -0.033 24620. ! reverse from product addition mch2o4oj => ch2co+c4h8cho-2 3.65E+12 0.039 31126. ! reverse from product addition mch2o4oj+o2 = ho2+mch2o4o 3.0E+13 0.0 4130. !CVN est !---mch2qj5--- mch2qj5+o2 = mch2q5qj 3.0E+12 0.0 0.0 !mch2q5qj = mch2o5q+oh 1.56E+09 0.0 21050.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+5kcal from Gulati & Walker Ea-3kcal for weak C-H !mch2q5qj = mch2o5q+oh 5.4E+09 0.0 21400.0 !Curran et al. Isooctane, CF2002, sec C-H, A-factor x 3.5, Ea+5.3 (Handford-Styring & Walker) - 3 kcal for weak C-H mch2q5qj = mch2o5q+oh 5.5E+09 0.0 20950.0 !Sarathy et al., iso-alkanes, CF2011, sec C-H, 7-mem ring, A-factor x 3.5, Ea+5.3 (Handford-Styring & Walker) minus 3 kcal for weak C-H) !mch2o5q = mch2o5oj+oh 1.50E+16 0.0 42000. !mch2o5oj+oh = mch2o5q 1.0E+13 0.0 0.0 !CVN est !mch2o5q = mch2o5oj+oh 1.0E+16 0.0 39000. !Sarathy et al. rule, iso-alkanes, CF2011 !BWW: Change activation energy to 41600 per discussion with WJP on 06-MAR-2013 mch2o5q = mch2o5oj+oh 1.0E+16 0.0 41600. ! WJP: these rates are much slower than in cyclohexane (A-factor about 1000x slower): mch2o5oj => c3h6+ch2cho+ch2co 4.73E+10 0.729 19243. ! reverse from product addition (ring opening k=2.30E+14 0.385 16.24, krev=3.0E10 0. 9.) mch2o5oj => ch2cho+c2h4+ch3chco 1.88E+10 0.620 20669. ! reverse from product addition ! or use product c3h6cho-2 which decomposes to c3h6+hco mch2o5oj+o2 = ho2+mch2o5o 3.0E+13 0.0 4130. !CVN est !---mch2qj6--- mch2qj6+o2 = mch2q6qj 3.0E+12 0.0 0.0 !mch2q6qj = mch2o6q+oh 4.17E+09 0.0 17850. !(6-mem) !mch2q6qj = mch2o6q+oh 1.25E+10 0.0 20350.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+2.5kcal from Gulati & Walker - 3kcal for weak C-H !mch2q6qj = mch2o6q+oh 4.6E+10 0.0 21100.0 !Curran et al. Isooctane, CF2002, sec C-H, A-factor x 3.7, Ea+3.2 (Handford-Styring & Walker) - 3 kcal for weak C-H mch2q6qj = mch2o6q+oh 4.6E+10 0.0 20650.0 !Sarathy et al., iso-alkanes, CF2011, sec C-H, 6-mem ring, A-factor x 3.7, Ea+3.2 (Handford-Styring & Walker) minus 3 kcal for weak C-H) !mch2o6q = mch2o6oj+oh 1.50E+16 0.0 42000. !mch2o6oj+oh = mch2o6q 1.0E+13 0.0 0.0 !CVN est !mch2o6q = mch2o6oj+oh 1.0E+16 0.0 39000. !Sarathy et al. rule, iso-alkanes, CF2011 !BWW: Change activation energy to 41600 per discussion with WJP on 06-MAR-2013 mch2o6q = mch2o6oj+oh 1.0E+16 0.0 41600. ! to get decomposition rate of mch2o6oj: c7h11j46*o is cjccc(*o)c(c)c*o ! c7h11j46*o = mch2o6oj 2.16E+07 0.86 1.010E+04 ! A-factor and n from Matheu et al. ! IJCK 2003 for 1,6 addition reduced by factor of 4.6 for additional rotor tied up. 4.6 is ratio of 1,6 to 1,5 addition. ! Ea adjusted for difference between addition to c=o compared to c=c (4.2kcal) based on Curran, IJCK 2004. !Addition of a primary radical to the C side of carbonyl. A-factor: ties up 5 rotors. ! assume same set of products for both beta scission paths: mch2o6oj => ch3chco+ch2cho+c2h4 1.13e18 -0.788 20488.0 ! This path should be the fastest since tertiary C-C bond broken. Reverse rate from ChemRev, forward from c7h11j46*o = mch2o6oj, ! A-factor times 2 since it can beta-scission two ways, 2*5.67e17. AT^n=4.8e15 at 1000K. ! WJP: this rate is much slower than in cyclohexane (A-factor about 1000x slower): mch2o6oj => ch3chcho+ch2co+c2h4 4.73E+10 0.729 19243.! Assume same rate at mch2o5oj => c3h6+ch2cho+ch2co !---mch3qj2---(mch3qj2 is a lumped species of mch3qj2 and mch3qj4) mch3qj2+o2 = mch3q2qj 3.0E+12 0.0 0.0 !mch3q2qj = mch3o2q+oh 3.33E+10 0.0 23850. 5-mem ! correct a-factor above for factor of 3 reduction. !mch3q2qj = mch3o2q+oh 1.00E+11 0.0 26350.0 !Curran et al. Isooctane,CF2002, sec C-H, Ea+2.5kcal from Gulati & Walker - 3kcal for weak C-H !mch3q2qj = mch3o2q+oh 6.2E+10 0.0 24500.0 !Curran et al. Isooctane,CF2002, sec C-H, A-factor x 0.6, Ea+0.6 (Handford-Styring & Walker) - 3 kcal for weak C-H mch3q2qj = mch3o2q+oh 6.0e10 0.0 24100.0 !Sarathy et al., iso-alkanes, CF2011, sec C-H, 5-mem ring, A-fact x 0.6, Ea+0.65 (Handford-Styring & Walker) - 3 kcal for weak C-H) !mch3o2q = mch3o2oj+oh 1.50E+16 0.0 42000. !mch3o2oj+oh = mch3o2q 1.0E+13 0.0 0.0 !CVN est !mch3o2q = mch3o2oj+oh 1.0E+16 0.0 39000. !Sarathy et al. rule, iso-alkanes, CF2011 !BWW: Change activation energy to 41600 per discussion with WJP on 06-MAR-2013 mch3o2q = mch3o2oj+oh 1.0E+16 0.0 41600. !mch3o2oj => ch2co+ch3+c2h4+hcco !mch3o2oj => ch2cho+c2h4+ch3chco 9.61E+12 0.195 32665. !similar to mch2o3oj mch3o2oj => co+c2h4+ic3h6cho 1.1e18 -0.8 20500.0 ! WJP:Generic rate based on mch2o6oj decomposition mch3o2oj => c3h6+c2h4+hcocj*o 1.1e18 -0.8 20500.0 ! WJP:Generic rate based on mch2o6oj decomposition !mch3o2oj+o2 = ho2+mch2o3o 3.0E+13 0.0 2600. !CVN est. WJP: Remove mch2o3o (c7 di-one). Not seen in Nancy experiments. This reaction is slow. !---mch3qj5--- mch3qj5+o2 = mch3q5qj 3.0E+12 0.0 0.0 !mch3q5qj = mch3o5q+oh 4.17E+09 0.0 17850. !(6-membered isomerization) !mch3q5qj = mch3o5q+oh 1.25E+10 0.0 20350.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+2.5kcal from Gulati & Walker - 3kcal for weak C-H mch3q5qj = mch3o5q+oh 4.6E+10 0.0 21100.0 !Curran et al. Isooctane, CF2002, sec C-H, EA-factor x 0.6, Ea+0.6 (Handford-Styring & Walker) - 3 kcal for weak C-H !mch3o5q = mch3o5oj+oh 1.50E+16 0.0 42000. !mch3o5oj+oh = mch3o5q 1.0E+13 0.0 0.0 !CVN est !mch3o5q = mch3o5oj+oh 1.0E+16 0.0 39000. !Sarathy et al. rule, iso-alkanes, CF2011 !BWW: Change activation energy to 41600 per discussion with WJP on 06-MAR-2013 mch3o5q = mch3o5oj+oh 1.0E+16 0.0 41600. ! Both possible beta scissions make the same products: !mch3o5oj => c3h6+ch2co+ch2cho 1.38E+11 0.315 32183. !reverse from product addition to coc4coc. (c.c(*o)cc(c)cc*o) !duplicate !mch3o5oj => c3h6+ch2co+ch2cho 2.76E+12 0.242 22100. !reverse from product addition to ic4.cocco (c.c(c)cc(*o)cc*o) mch3o5oj => c3h6+ch2co+ch2cho 2.2e18 -0.8 20500.0 ! WJP:Generic rate based on mch2o6oj decomposition, times 2 !duplicate ! WJP: Remove C7-di-one not consumed. !mch3o5oj+o2 = ho2+mch3o5o 3.0E+13 0.0 4130. !CVN est (WJP: This species is not consumed) !---mch3qj1--- mch3qj1+o2 = mch3q1qj 1.50E+12 0.0 0.0 !mch3q1qj = mch3o1q+oh 4.17E+09 0.0 18850. !Ea increased by 1 kcal due to weaker position 1 ! 6-mem ring TST: !mch3q1qj = mch3o1q+oh 1.25E+10 0.0 20350.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+2.5kcal from Gulati & Walker, Ea - 3kcal for weak C-H !mch3q1qj = mch3o1q+oh 4.6E+10 0.0 21100.0 !Curran et al. Isooctane, CF2002, sec C-H, A-factor x 3.7, Ea+3.2 (Handford-Styring & Walker) - 3 kcal for weak C-H mch3q1qj = mch3o1q+oh 4.6E+10 0.0 20650.0 !Sarathy et al., iso-alkanes, CF2011, sec C-H, 6-mem ring, A-factor x 3.7, Ea+3.2 (Handford-Styring & Walker) minus 3 kcal for weak C-H) !mch3o1q = mch3o1oj+oh 1.50E+16 0.0 42000. !mch3o1oj+oh = mch3o1q 1.0E+13 0.0 0.0 !CVN est !mch3o1q = mch3o1oj+oh 1.0E+16 0.0 39000. !Sarathy et al. rule, iso-alkanes, CF2011 !BWW: Change activation energy to 41600 per discussion with WJP on 06-MAR-2013 mch3o1q = mch3o1oj+oh 1.0E+16 0.0 41600. ! Both possible beta scissions make the same products: !mch3o1oj => ch2co+c2h4+ch3coch2 8.66E+11 0.181 23857. !reverse from product addition to ccoccoc3. !duplicate !mch3o1oj => ch2co+c2h4+ch3coch2 4.40E+11 0.297 31906. !reverse from product addition to ccoc3coc. !duplicate mch3o1oj => ch2co+c2h4+ch3coch2 2.2e18 -0.8 20500.0 ! WJP:Generic rate based on mch2o6oj decomposition, times 2 !ch3+chx1o3o = mch3o1oj 8.0E+12 0.0 8500. !---mch3qj4---(this species has been lumped with mch3qj2, note that it gives c3h6) !(add when you have thermo for species and last 2 rates below) !mch3qj4+o2 = mch3q4qj 1.50E+12 0.0 0.0 !mch3q4qj = mch3o4q+oh 3.33E+10 0.0 23850. !o2qooh isomer based on iOctane (5-mem), Curran et al. CF 2002 !mch3o4q = mch3o4oj+oh 1.50E+16 0.0 42000. !mch3o4oj = c2h4+c3h6+hco+co !mch3o4oj = co+c3h6+ch2ch2cho !---mch3qj6--- mch3qj6+o2 = mch3q6qj 3.0E+12 0.0 0.0 !mch3q6qj = mch3o6q+oh 5.20E+08 0.0 16050. ! 7-membered TST: ! Correct A-factor for factor of 3 reduction above: !mch3q6qj = mch3o6q+oh 1.56E+09 0.0 21050.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+5.0kcal from Gulati & Walker, Ea - 3kcal for weak C-H mch3q6qj = mch3o6q+oh 5.4E+09 0.0 21400.0 !Curran et al. Isooctane, CF2002, sec C-H, A-factor x 3.5, Ea+5.3 (Handford-Styring & Walker) - 3 kcal for weak C-H !mch3o6q = mch3o6oj+oh 1.50E+16 0.0 42000. !mch3o6oj+oh = mch3o6q 1.0E+13 0.0 0.0 !CVN est !mch3o6q = mch3o6oj+oh 1.0E+16 0.0 39000. !Sarathy et al. rule, iso-alkanes, CF2011 !BWW: Change activation energy to 41600 per discussion with WJP on 06-MAR-2013 mch3o6q = mch3o6oj+oh 1.0E+16 0.0 41600. mch3o6oj => c3h6+ch2co+ch2cho 4.73E+10 0.729 19243. ! from mch2o5oj mch3o6oj => c2h4+ch2co+ch3chcho 1.88E+10 0.620 20669. ! from mch2o5oj mch3o6oj+o2 = ho2+mch3o6o 3.0E+13 0.0 4130. !CVN est !--- mch4qj3 --- !all rates from mch3qj2 mch4qj3+o2 = mch4q3qj 3.0E+12 0.0 0.0 !mch4q3qj = mch4o3q+oh 3.33E+10 0.0 23850. ! 5-mem ring TST: !mch4q3qj = mch4o3q+oh 1.00E+11 0.0 26350.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+2.5kcal from Gulati & Walker - 3kcal for weak C-H mch4q3qj = mch4o3q+oh 6.2E+10 0.0 24500.0 !Curran et al. Isooctane, CF2002, sec C-H, A-factor x 0.6, Ea+0.6 (Handford-Styring & Walker) - 3 kcal for weak C-H !mch4o3q = mch4o3oj+oh 1.50E+16 0.0 42000. !mch4o3oj+oh = mch4o3q 1.0E+13 0.0 0.0 !CVN est !mch4o3q = mch4o3oj+oh 1.0E+16 0.0 39000. !Sarathy et al. rule, iso-alkanes, CF2011 !BWW: Change activation energy to 41600 per discussion with WJP on 06-MAR-2013 mch4o3q = mch4o3oj+oh 1.0E+16 0.0 41600. mch4o3oj => ch2co + c3h6+ch2cho 9.61E+12 0.195 32665. mch4o3oj+o2 = ho2+mch3o4o 3.0E+13 0.0 2600. !--- mch4qj2 --- !all rates from mch2qj4 mch4qj2+o2 = mch4q2qj 3.0E+12 0.0 0.0 !mch4q2qj = mch4o2q+oh 4.17E+09 0.0 17850. ! 6-mem ring TST ! Correct factor of 3 reduction above in A-factor: !mch4q2qj = mch4o2q+oh 1.25E+10 0.0 20350.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+2.5kcal from Gulati & Walker, Ea - 3kcal for weak C-H mch4q2qj = mch4o2q+oh 4.6E+10 0.0 21100.0 !Curran et al. Isooctane, CF2002, sec C-H, A-factor x 3.7, Ea+3.2 (Handford-Styring & Walker) - 3 kcal for weak C-H !mch4o2q = mch4o2oj+oh 1.50E+16 0.0 42000. !mch4o2oj+oh = mch4o2q 1.0E+13 0.0 0.0 !CVN est !mch4o2q = mch4o2oj+oh 1.0E+16 0.0 39000. !Sarathy et al. rule, iso-alkanes, CF2011 !BWW: Change activation energy to 41600 per discussion with WJP on 06-MAR-2013 mch4o2q = mch4o2oj+oh 1.0E+16 0.0 41600. mch4o2oj => ch2co + c2h4+ch3chcho 1.73E+12 -0.033 24620. mch4o2oj => c3h6 + ch2co+ch2cho 3.65E+12 0.039 31126. mch4o2oj+o2 = ho2+mch2o4o 3.0E+13 0.0 4130. ! !--- mch4qj1 --- mch4qj1+o2 = mch4q1qj 1.50E+12 0.0 0.0 ! mch4q1qj = mch4o1q+oh 5.20E+08 0.0 16050. ! 7-mem ring TST, correct above factor of 3 reduction in a-factor: !mch4q1qj = mch4o1q+oh 1.56E+09 0.0 21050.0 !Curran et al. Isooctane, CF2002, sec C-H, Ea+5.0kcal from Gulati & Walker, Ea - 3kcal for weak C-H mch4q1qj = mch4o1q+oh 5.4E+09 0.0 21400.0 !Curran et al. Isooctane, CF2002, sec C-H, A-factor x 3.7, Ea+3.2 (Handford-Styring & Walker) - 3 kcal for weak C-H !mch4o1q = mch4o1oj+oh 1.50E+16 0.0 42000. !mch4o1oj+oh = mch4o1q 1.0E+13 0.0 0.0 !CVN est !mch4o1q = mch4o1oj+oh 1.0E+16 0.0 39000. !Sarathy et al. rule, iso-alkanes, CF2011 !BWW: Change activation energy to 41600 per discussion with WJP on 06-MAR-2013 mch4o1q = mch4o1oj+oh 1.0E+16 0.0 41600. mch4o1oj => c2h4 + ch2co+ch3coch2 1.88E+10 0.620 20669. ch3+chx1o4o = mch4o1oj 8.0E+12 0.0 8500. !CVN est (A factor doubled for 2 C=O positions) ! ! Tertiary position, 1, has no weak H-atom to abstract. We have neglected ! the second addition of o2 and o2qooh isomerization here. ! The neglected alternative isomerizations may be important. !--- mch1qx --- !This channel is may not important if mch1q radicals tend to dissociate before adding 2nd o2 !--- mch1qj2 --- !--- mch1qj3 --- ! need thermo for mch1q3qj and c*ccqcc*o to try 2nd O2 addition. ! WJP: This is formed by a 6-membered ring isomerization and that normally leads to branching, but there is no weak H to abstract. ! Add alternative isomerization path: It leads to OH, not HO2 as is usual for acyclic hydrocarbons: ! mch1qj3+o2 = mch1q3qj 1.50E+12 0.0 0.0 ! 6-membered ring alternative isomerization (only one possibility) ! mch1q3qj = c*ccqcc*o + oh 2.88E+02 2.7 21637.0 ! WJP: Alt. RO2 isomerization. No weak C-H. 6-membered RO2 isomerization ! A-factor/2 because only one C-H to abstract (no C-H on tertiary site) !Fernandes et al. Zador, PCCP 2009 for chxo2j => chx1q3j, 50 bar rate ! c*ccqcc*o = c3h5-a + c*occ*o + oh 1.0E+16 0.0 39000. !Sarathy et al. rule, iso-alkanes, ketohydroperoxide decomp, CF2011 ! WJP: Analagy to formaldehyde, A-factor times 2. Rates from Saudi Aramco mech 1.3: ! c*occ*o + oh = ch2co + hco + h2o 3.91e+07 1.630 -1055.0 ! c*occ*o + h = ch2co + hco + h2 2.87e+07 1.900 2740.0 ! c*occ*o + ho2 = ch2co + hco + h2o2 9.4e+03 2.700 11520.0 ! c*occ*o + ch3 = ch2co + hco + ch4 1.69e+01 3.360 4312.0 ! c*occ*o + o = ch2co + hco + oh 3.13e+09 1.150 2260.0 ! WJP: 7-membered ring alternative isomerization: This will be slow or unimportant because the H atoms ! to be abstracted are pointing equilaterally away or axially down. ! 2 out of 3 alternative ro2 isomerizations lead to OH, one to HO2: !--- mch1qj4 --- ! ! Should rename the next two species to be consistent with naming convention above: !--- chxj3ch2q --- Add 7 membered ring?: !chxj3ch2q+o2=chxq3ch2q 1.56e9 0.0 19350.0 ! o2qooh, 7-membered ring, primary based on iso-octane, Curran et al. !chxq3ch2q = chx3q1cho + oh 1.50E+16 0.0 42000. !iOctane rule !chx3q1cho = ch2cho+c3h6cho-1 !chx3q1cho = c2h4+ch2chcho+ch2cho !--- chxj1ch2q --- chxj1ch2q+o2 = mchxq1qj 1.5E+12 0.0 0.0 ! mchxq1qj = chxcho1q+oh 6.67E+10 0.0 26400. ! 5-mem ring TST, primary C-H, correct above factor of 3 reduction in A-factor: mchxq1qj = chxcho1q+oh 2.00E+11 0.0 26400.0 !Curran et al. Isooctane, CF2002, prim C-H, Ea-3kcal for weak C-H, degen=2 !chxcho1q = oh + chx1*o+hco 1.0E+16 0.0 46000. !CVN est !chxcho1q = oh + chx1*o+hco 1.0E+16 0.0 39000. !Sarathy et al. rule, iso-alkanes, CF2011 !BWW: Change activation energy to 41600 per discussion with WJP on 06-MAR-2013 chxcho1q = oh + chx1*o+hco 1.0E+16 0.0 41600. !--- chxj2ch2q --- chxj2ch2q+o2 = mchxq2qj 3.0E+12 0.0 0.0 ! mchxq2qj = chxcho2q+oh 8.33E+09 0.0 21400. ! 6-mem ring TST: ! Reduce Ea by 7.6 kcal to account for difference between !Reduce Ea for abstraction by 7.6 kcal from methyl group compared to abstracting from a ring CH2 group, according Yang et al. CF2010 (WJP): mchxq2qj = chxcho2q+oh 7.5E+10 0.0 13500.0 !Curran et al. Isooctane, CF2002, prim C-H, Ea-3kcal for weak C-H, deg=2, factor of 3 for rotor not tied up !mchxq2qj = chxcho2q+oh 7.5E+10 0.0 21400.0 !Curran et al. Isooctane, CF2002, prim C-H, Ea-3kcal for weak C-H, deg=2, factor of 3 for rotor not tied up !chxcho2q = chxcho2oj+oh 1.50E+16 0.0 42000. !chxcho2oj+oh = chxcho2q 1.0E+13 0.0 0.0 !CVN est !chxcho2q = chxcho2oj+oh 1.0E+16 0.0 39000. !Sarathy et al. rule, iso-alkanes, CF2011 !BWW: Change activation energy to 41600 per discussion with WJP on 06-MAR-2013 chxcho2q = chxcho2oj+oh 1.0E+16 0.0 41600. hco+chxyo12 = chxcho2oj 1.0E+11 0.0 5500. !CVN est based on hco+c2h4 addition ! !4/9/05 CVN ----------- Additional cross reactions -------- ! Abstraction by primary fuel radical ic8h18 + c7h15-1 = nc7h16 + ac8h17 1.5E+11 0.0 13500. ic8h18 + c7h15-1 = nc7h16 + bc8h17 5.0E+10 0.0 11200. ic8h18 + c7h15-1 = nc7h16 + cc8h17 1.0E+11 0.0 9000. ic8h18 + c7h15-1 = nc7h16 + dc8h17 1.0E+11 0.0 13500. ic8h18 + c7h15-2 = nc7h16 + ac8h17 1.5E+11 0.0 14500. ic8h18 + c7h15-2 = nc7h16 + bc8h17 5.0E+10 0.0 11200. ic8h18 + c7h15-2 = nc7h16 + cc8h17 1.0E+11 0.0 10000. ic8h18 +c7h15-2 = nc7h16 +dc8h17 1.0E+11 0.0 14500. ic8h18 +c7h15-3 = nc7h16 +ac8h17 1.5E+11 0.0 14500. ic8h18 +c7h15-3 = nc7h16 +bc8h17 5.0E+10 0.0 11200. ic8h18 +c7h15-3 = nc7h16 +cc8h17 1.0E+11 0.0 10000. ic8h18 +c7h15-3 = nc7h16 +dc8h17 1.0E+11 0.0 14500. ic8h18 +c7h15-4 = nc7h16 +ac8h17 1.5E+11 0.0 14500. ic8h18 +c7h15-4 = nc7h16 +bc8h17 5.0E+10 0.0 11200. ic8h18 +c7h15-4 = nc7h16 +cc8h17 1.0E+11 0.0 10000. ic8h18 +c7h15-4 = nc7h16 +dc8h17 1.0E+11 0.0 14500. ic8h18 +xc7h15 = c7h162-4 + ac8h17 1.5E+11 0.0 13500. ic8h18 +xc7h15 = c7h162-4 + bc8h17 5.0E+10 0.0 11200. ic8h18 +xc7h15 = c7h162-4 + cc8h17 1.0E+11 0.0 9000. ic8h18 +xc7h15 = c7h162-4 + dc8h17 1.0E+11 0.0 13500. ic8h18 +yc7h15 = c7h162-4 + ac8h17 1.5E+11 0.0 14500. ic8h18 +yc7h15 = c7h162-4 + bc8h17 5.0E+10 0.0 11200. ic8h18 +yc7h15 = c7h162-4 + cc8h17 1.0E+11 0.0 10000. ic8h18 +yc7h15 = c7h162-4 + dc8h17 1.0E+11 0.0 14500. ic8h18 +zc7h15 = c7h162-4 + ac8h17 1.5E+11 0.0 14500. ic8h18 +zc7h15 = c7h162-4 + bc8h17 5.0E+10 0.0 11200. ic8h18 +zc7h15 = c7h162-4 + cc8h17 1.0E+11 0.0 10000. ic8h18 +zc7h15 = c7h162-4 + dc8h17 1.0E+11 0.0 14500. ic8h18 + nc7h15 = neoc7h16 +ac8h17 1.5E+11 0.0 13500. ic8h18 + nc7h15 = neoc7h16 +bc8h17 5.0E+10 0.0 11200. ic8h18 + nc7h15 = neoc7h16 +cc8h17 1.0E+11 0.0 9000. ic8h18 + nc7h15 = neoc7h16 +dc8h17 1.0E+11 0.0 13500. ic8h18 + oc7h15 = neoc7h16 +ac8h17 1.5E+11 0.0 14500. ic8h18 + oc7h15 = neoc7h16 +bc8h17 5.0E+10 0.0 11200. ic8h18 + oc7h15 = neoc7h16 +cc8h17 1.0E+11 0.0 10000. ic8h18 + oc7h15 = neoc7h16 +dc8h17 1.0E+11 0.0 14500. ic8h18 + pc7h15 = neoc7h16 +ac8h17 1.5E+11 0.0 14500. ic8h18 + pc7h15 = neoc7h16 +bc8h17 5.0E+10 0.0 11200. ic8h18 + pc7h15 = neoc7h16 +cc8h17 1.0E+11 0.0 10000. ic8h18 + pc7h15 = neoc7h16 +dc8h17 1.0E+11 0.0 14500. ic8h18 + qc7h15 = neoc7h16 +ac8h17 1.5E+11 0.0 14500. ic8h18 + qc7h15 = neoc7h16 +bc8h17 5.0E+10 0.0 11200. ic8h18 + qc7h15 = neoc7h16 +cc8h17 1.0E+11 0.0 10000. ic8h18 + qc7h15 = neoc7h16 +dc8h17 1.0E+11 0.0 14500. ! ! Abstraction by promary RO2 radical ac8h17o2 + nc7h16 = ac8h17o2h + c7h15-1 1.21E+13 0 20430 ac8h17o2 + nc7h16 = ac8h17o2h + c7h15-2 8.06E+12 0 17700 ac8h17o2 + nc7h16 = ac8h17o2h + c7h15-3 8.06E+12 0 17700 ac8h17o2 + nc7h16 = ac8h17o2h + c7h15-4 4.03E+12 0 17700 bc8h17o2 +nc7h16 = bc8h17o2h +c7h15-1 1.21E+13 0 20430 bc8h17o2 +nc7h16 = bc8h17o2h +c7h15-2 8.06E+12 0 17700 bc8h17o2 +nc7h16 = bc8h17o2h +c7h15-3 8.06E+12 0 17700 bc8h17o2 +nc7h16 = bc8h17o2h +c7h15-4 4.03E+12 0 17700 cc8h17o2 + nc7h16 = cc8h17o2h + c7h15-1 1.21E+13 0 20430 cc8h17o2 + nc7h16 = cc8h17o2h + c7h15-2 8.06E+12 0 17700 cc8h17o2 + nc7h16 = cc8h17o2h + c7h15-3 8.06E+12 0 17700 cc8h17o2 + nc7h16 = cc8h17o2h + c7h15-4 4.03E+12 0 17700 dc8h17o2 +nc7h16 = dc8h17o2h +c7h15-1 1.21E+13 0 20430 dc8h17o2 +nc7h16 = dc8h17o2h +c7h15-2 8.06E+12 0 17700 dc8h17o2 +nc7h16 = dc8h17o2h +c7h15-3 8.06E+12 0 17700 dc8h17o2 +nc7h16 = dc8h17o2h +c7h15-4 4.03E+12 0 17700 ! c7h15o2-1 + ic8h18 = ac8h17 +c7h15o2h-1 2.52E+13 0 20440 c7h15o2-2 + ic8h18 = ac8h17 +c7h15o2h-2 2.52E+13 0 20440 c7h15o2-3 + ic8h18 = ac8h17 +c7h15o2h-3 2.52E+13 0 20440 c7h15o2-4 + ic8h18 = ac8h17 +c7h15o2h-4 2.52E+13 0 20440 c7h15o2-1 + ic8h18 = bc8h17 +c7h15o2h-1 5.60E+12 0 17690 c7h15o2-2 + ic8h18 = bc8h17 +c7h15o2h-2 5.60E+12 0 17690 c7h15o2-3 + ic8h18 = bc8h17 +c7h15o2h-3 5.60E+12 0 17690 c7h15o2-4 + ic8h18 = bc8h17 +c7h15o2h-4 5.60E+12 0 17690 c7h15o2-1 + ic8h18 = cc8h17 +c7h15o2h-1 2.80E+12 0 16100 c7h15o2-2 + ic8h18 = cc8h17 +c7h15o2h-2 2.80E+12 0 16100 c7h15o2-3 + ic8h18 = cc8h17 +c7h15o2h-3 2.80E+12 0 16100 c7h15o2-4 + ic8h18 = cc8h17 +c7h15o2h-4 2.80E+12 0 16100 c7h15o2-1 + ic8h18 = dc8h17 +c7h15o2h-1 1.68E+13 0 20440 c7h15o2-2 + ic8h18 = dc8h17 +c7h15o2h-2 1.68E+13 0 20440 c7h15o2-3 + ic8h18 = dc8h17 +c7h15o2h-3 1.68E+13 0 20440 c7h15o2-4 + ic8h18 = dc8h17 +c7h15o2h-4 1.68E+13 0 20440 ic8h18 +xc7h15o2 = ac8h17+ xc7h15o2h 2.52E+13 0 20440 ic8h18 +yc7h15o2 = ac8h17+ yc7h15o2h 2.52E+13 0 20440 ic8h18 +zc7h15o2 = ac8h17 +zc7h15o2h 2.52E+13 0 20440 ic8h18 +xc7h15o2 = bc8h17 + xc7h15o2h 5.60E+12 0 17690 ic8h18 +yc7h15o2 = bc8h17 + yc7h15o2h 5.60E+12 0 17690 ic8h18 + zc7h15o2 = bc8h17 +zc7h15o2h 5.60E+12 0 17690 ic8h18 + xc7h15o2 = cc8h17 +xc7h15o2h 2.80E+12 0 16100 ic8h18 + yc7h15o2 = cc8h17 +yc7h15o2h 2.80E+12 0 16100 ic8h18 + zc7h15o2 = cc8h17 + zc7h15o2h 2.80E+12 0 16100 ic8h18 + xc7h15o2 = dc8h17 +xc7h15o2h 1.68E+13 0 20440 ic8h18 + yc7h15o2 = dc8h17 +yc7h15o2h 1.68E+13 0 20440 ic8h18 + zc7h15o2 = dc8h17 +zc7h15o2h 1.68E+13 0 20440 ic8h18 + nc7h15o2 = nc7h15o2h +ac8h17 2.52E+13 0 20440 ic8h18 + oc7h15o2 = oc7h15o2h +ac8h17 2.52E+13 0 20440 ic8h18 + pc7h15o2 = pc7h15o2h +ac8h17 2.52E+13 0 20440 ic8h18 + qc7h15o2 = qc7h15o2h +ac8h17 2.52E+13 0 20440 ic8h18 + nc7h15o2 = nc7h15o2h +bc8h17 5.60E+12 0 17690 ic8h18 + oc7h15o2 = oc7h15o2h +bc8h17 5.60E+12 0 17690 ic8h18 + pc7h15o2 = pc7h15o2h +bc8h17 5.60E+12 0 17690 ic8h18 +qc7h15o2 = qc7h15o2h + bc8h17 5.60E+12 0 17690 ic8h18 +nc7h15o2 = nc7h15o2h + cc8h17 2.80E+12 0 16100 ic8h18 +oc7h15o2 = oc7h15o2h + cc8h17 2.80E+12 0 16100 ic8h18 +pc7h15o2 = pc7h15o2h + cc8h17 2.80E+12 0 16100 ic8h18 +qc7h15o2 = qc7h15o2h + cc8h17 2.80E+12 0 16100 ic8h18 +nc7h15o2 = nc7h15o2h + dc8h17 1.68E+13 0 20440 ic8h18 +oc7h15o2 = oc7h15o2h + dc8h17 1.68E+13 0 20440 ic8h18 +pc7h15o2 = pc7h15o2h + dc8h17 1.68E+13 0 20440 ic8h18 +qc7h15o2 = qc7h15o2h + dc8h17 1.68E+13 0 20440 ! !--------- From Andrea et al. 2005 ------ ac8h17o2 +c7h162-4 = ac8h17o2h + xc7h15 6.30E+13 0.0 17500. ac8h17o2 +c7h162-4 = ac8h17o2h + yc7h15 6.30E+13 0.0 15500. ac8h17o2 +c7h162-4 = ac8h17o2h + zc7h15 6.30E+13 0.0 16500. bc8h17o2 + c7h162-4 = bc8h17o2h +xc7h15 6.30E+13 0.0 17500. bc8h17o2 + c7h162-4 = bc8h17o2h +yc7h15 6.30E+13 0.0 15500. bc8h17o2 + c7h162-4 = bc8h17o2h +zc7h15 6.30E+13 0.0 16500. cc8h17o2 +c7h162-4 = cc8h17o2h + xc7h15 6.30E+13 0.0 17500. cc8h17o2 +c7h162-4 = cc8h17o2h + yc7h15 6.30E+13 0.0 15500. cc8h17o2 +c7h162-4 = cc8h17o2h + zc7h15 6.30E+13 0.0 16500. dc8h17o2 + c7h162-4 = dc8h17o2h +xc7h15 6.30E+13 0.0 17500. dc8h17o2 + c7h162-4 = dc8h17o2h +yc7h15 6.30E+13 0.0 15500. dc8h17o2 + c7h162-4 = dc8h17o2h +zc7h15 6.30E+13 0.0 16500. neoc7h16 +ac8h17o2 = nc7h15 + ac8h17o2h 1.17E+14 0.0 17500. neoc7h16 +bc8h17o2 = nc7h15 +bc8h17o2h 1.17E+14 0.0 17500. neoc7h16 +cc8h17o2 = nc7h15 + cc8h17o2h 1.17E+14 0.0 17500. neoc7h16 +dc8h17o2 = nc7h15 +dc8h17o2h 1.17E+14 0.0 17500. neoc7h16 +ac8h17o2 = oc7h15 + ac8h17o2h 2.60E+13 0.0 15500. neoc7h16 +bc8h17o2 = oc7h15 +bc8h17o2h 2.60E+13 0.0 15500. neoc7h16 +cc8h17o2 = oc7h15 + cc8h17o2h 2.60E+13 0.0 15500. neoc7h16 +dc8h17o2 = oc7h15 +dc8h17o2h 2.60E+13 0.0 15500. neoc7h16 +ac8h17o2 = pc7h15 + ac8h17o2h 2.60E+13 0.0 15500. neoc7h16 +bc8h17o2 = pc7h15 +bc8h17o2h 2.60E+13 0.0 15500. neoc7h16 +cc8h17o2 = pc7h15 + cc8h17o2h 2.60E+13 0.0 15500. neoc7h16 +dc8h17o2 = pc7h15 +dc8h17o2h 2.60E+13 0.0 15500. neoc7h16 +ac8h17o2 = qc7h15 + ac8h17o2h 3.90E+13 0.0 17500. neoc7h16 +bc8h17o2 = qc7h15 +bc8h17o2h 3.90E+13 0.0 17500. neoc7h16 +cc8h17o2 = qc7h15 + cc8h17o2h 3.90E+13 0.0 17500. neoc7h16 +dc8h17o2 = qc7h15 +dc8h17o2h 3.90E+13 0.0 17500. !----------------------------------------- ! !--- Parent RO2 abstraction from Toluene --- c7h15o2-1 + c6h5ch3 = c6h5ch2 +c7h15o2h-1 1.02E+04 2.5 12339.3 c7h15o2-2 + c6h5ch3 = c6h5ch2 +c7h15o2h-2 1.02E+04 2.5 12339.3 c7h15o2-3 + c6h5ch3 = c6h5ch2 +c7h15o2h-3 1.02E+04 2.5 12339.3 c7h15o2-4 + c6h5ch3 = c6h5ch2 + c7h15o2h-4 1.02E+04 2.5 12339.3 ac8h17o2 + c6h5ch3 = c6h5ch2 + ac8h17o2h 1.02E+04 2.5 12339.3 bc8h17o2 + c6h5ch3 = c6h5ch2 + bc8h17o2h 1.02E+04 2.5 12339.3 cc8h17o2 + c6h5ch3 = c6h5ch2 + cc8h17o2h 1.02E+04 2.5 12339.3 dc8h17o2 + c6h5ch3 = c6h5ch2 + dc8h17o2h 1.02E+04 2.5 12339.3 ! ---- ! CHX ! -@-@-@-@-@-@-@-@-@-@-@- Cyclohexane (chx) chemistry begins here EJS May 2006 -@-@-@-@-@-@-@-@- ! chx Low Temperature ! R = beta scission products c6h11-16 = chxrad 1.00e+08 0.86 5900. ! Ring opening step in rev, based on Green's 1-6 endo addition ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) ! R + O2 = RO2 chxrad + o2 = chxo2j 3.00e+12 0.0 0.0 ! Analogy with MCH_ver1r.mech, by Pitz et al submitted ! to 31st Symposium (Aug 2006) ! Note: Wu and Bates give 8.4e+12 - maybe increase rate used here to this value. ! Direct elimination of HO2 and cychexene from ro2 added now 1jun06 - using Ranzi rate ! chxo2j = cychexene + ho2 7.7e+12 0.0 29000. ! Direct elimnation of HO2 ! Orig. rate by Ranzi et al. ! paper submitted to Symposium 2006 ! chxo2j = cychexene + ho2 2.96e+12 0.0 29000. ! Direct elimnation of HO2 ! A-factor reduced by 2.6 --- Ranzi et al. ! paper submitted to Symposium 2006 chxo2j = cychexene + ho2 3.85e+12 0.0 29000. ! Direct elimnation of HO2 ! A-factor reduced by 2.0 --- Ranzi et al. ! paper submitted to Symposium 2006 ! RO2 => QOOH chxo2j = chx1q2j 4.94e+11 0.0 31000. ! Ea reduced to 31kcal (from 33kcal) 5mem ! (A factor times 2 for expt agreement) ! Ea = Ea for ho2 elim + 4 kcal ! DeSain, Klippenstein, Miller and Taajtes JPCA, 2003. ! chxo2j = chx1q2j 2.47e+11 0.0 31000. ! Ea reduced to 31kcal (from 33kcal) 5mem ! Ea = Ea for ho2 elim + 4 kcal ! DeSain, Klippenstein, Miller and Taajtes JPCA, 2003. ! chxo2j = chx1q2j 2.47e+11 0.0 33000. ! Ea = Ea for ho2 elim + 4 kcal 5mem ! DeSain, Klippenstein, Miller and Taajtes JPCA, 2003. ! chxo2j = chx1q2j 2.47e+11 0.0 27495. ! Curran et al. Isooctane, CF(2002) sec C-H, A-factor times 0.6, Ea+0.6kcal ! from Handford-Styring and Walker. chxo2j = chx1q3j 1.86e+11 0.0 24077. ! Curran et al. Isooctane, CF(2002) sec C-H, A-factor times 3.7 & Ea+3.2kcal ! from Handford-String and Walker chxo2j = chx1q4j 1.08e+10 0.0 24356. ! Curran et al. Isooctane, CF(2002) sec C-H, A-factor times 3.5 & Ea+5.3kcal ! from Handford-String & Walker ! QOOH various decomposition routes ! For chx1q2j: cychexene + ho2 = chx1q2j 8.0e+10 0.0 6000. ! Average value from MCH_ver1r.mech, which was CVN estimate for ho2 ! addition to double bond ! chx1q2j = cychexene + ho2 5.0e+11 0.0 33000. ! Ea is Ranzi Ea for elimination plus 4kcal based on ! Miller & Klippenstein JPCA 2003 ! A-factor is an estimate - verify later hx1en3q6j = chx1q2j 2.00e+08 0.86 5900. ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition. hx1en1q6j = chx1q2j 1.00e+08 0.86 5900. ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition. ! Reduction of a-factor for above 2 rxns by factor of 20. ! Not enough qooh going to chain bracnhing routes - hence ring opening step above may be too fast. ! hx1en3q6j = chx1q2j 1.0e+7 0.86 5900. ! EJS - 16may06: Above Matheu A-factor reduced by factor of 20*degen ! hx1en1q6j = chx1q2j 5.0e+6 0.86 5900. ! EJS - 16may06: Above Matheu A-factor reduced by factor of 20*degen ! chx1q2j = chxyo12 + oh 2.9e+12 0.0 17000. ! Ranzi et al. rate for qooh = qo + oh below, but Ea further increased ! to 17kcal ! Increase is to match RCM expts of Lemaire et al. ! chx1q2j = chxyo12 + oh 2.9e+12 0.0 16000. ! Ranzi et al. rate for qooh = qo + oh below, but Ea increased to 16kcal ! Increase is to match RCM expts of Lemaire et al. ! chx1q2j = chxyo12 + oh 2.9e+12 0.0 15400. ! Rate used by Ranzi et al. for qooh = qo + oh ! paper submitted to Symposium 2006 ! chx1q2j = chxyo12 + oh 2.9e+12 0.0 14000. ! Ranzi et al. for qooh = qo + oh as above, but Ea decreased to 14kcal ! Decrease is to match RCM expts of Lemaire et al. ! chx1q2j = chxyo12 + oh 2.9e+12 0.0 13400. ! Rate used by Ranzi et al. for qooh = qo + oh, Ea reduced to 13.4kcal ! paper submitted to Symposium 2006 chx1q2j = chxyo12 + oh 5.8e+12 0.0 13400. ! Rate used by Ranzi et al. for qooh = qo + oh, Ea reduced to 13.4kcal ! A factor times 2 ! paper submitted to Symposium 2006 ! chx1q2j = chxyo12 + oh 2.9e+12 0.0 12500. ! Ranzi et al. for qooh = qo + oh as above, but Ea further decreased to 12.5kcal ! Decrease is to match RCM expts of Lemaire et al ! chx1q2j = chxyo12 + oh 2.9e+12 0.0 10000. ! Ranzi et al. for qooh = qo + oh as above, but Ea further decreased to 10kcal ! Decrease is to match RCM expts of Lemaire et al ! Original rate ver1h: ! chx1q2j = chxyo12 + oh 6.21e+12 0.0 15900. ! Table 11 Green et al. JPCA 107: 4908-4920 (2003); ! Adjusted A-factors for 1 rotor not lost. ! From cc.cooh = cCycco + oh ! chx1q2j = chxyo12 + oh 1.24e+12 0.0 15900. ! EJS - 16may06: Above Green A-factor reduced by factor of 5 ! to improve reactivity. Above didn't have enough going to ! branching + hence was unreactive ! Decomposition of subsequent prod/radicals c2h4 + bt1en3q4j = hx1en3q6j 1.32e+4 2.48 6130. ! c2h4 + c2h5 = pc4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) c4h6 + ho2 = bt1en3q4j 2.0e+11 0.0 7600. ! Addition of ho2 to internal C atom in C=C double bond. ! A factor x 2 for twice possible addition sites ! Rxn Type 20, page 263 H.J. Curran C&F 129:253–280 (2002) bt1en1q4j + c2h4 = hx1en1q6j 1.32e+4 2.48 6130. ! c2h4 + c2h5 = pc4h9, from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) c2h4 + c2h2ooh = bt1en1q4j 2.00e+11 0.0 2010. ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit chxyo12 + oh = chx1*o2j + h2o 3.4e+6 1.90 -1451. ! H abs of tertiary-type H, 2 available ! Table 1, H.J. Curran C&F 129:253–280 (2002) chxyo12 + h = chx1*o2j + h2 1.20e+6 2.4 2583. ! H abs of tertiary-type H, 2 available ! Table 1, H.J. Curran C&F 129:253–280 (2002) chxyo12 + ch3 = chx1*o2j + ch4 1.79e+4 2.33 6147. ! H abs of tertiary-type H, 2 available ! Table 1, H.J. Curran C&F 129:253–280 (2002) chxyo12 + ho2 = chx1*o2j + h2o2 3.0e+4 2.5 12260. ! H abs of tertiary-type H, 2 available ! ho2 + ic4h10, A factor for 2 tertiary C-H sites ! No n available from Curran data, hence use of Walker data here ! Table 7, Scott and Walker C&F 129:365–377 (2002) hx1n3*o6j = chx1*o2j 1.0e+08 0.86 5900. ! Ring opening step, based on Green's 1,6 endo addition ! Only approx. as ring strain may be diff due to c=o ! Matheu et al. IJCK 35: 95–119 (2003) c2h4 + bt1n3*o4j = hx1n3*o6j 1.76e+4 2.48 6130. ! c2h4 + ch3 = nc3h7 Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) ch2co + c2h3 = bt1n3*o4j 2.0e+11 0.0 2010. ! Analogy with c2h4 + c2h3, Weissman and Benson, IJCK (1989) ! Benson says Ea is lower limit ! For chx1q3j: hx1en6q6j = chx1q3j 5.0e+07 0.86 5900. ! 75% reduction of Matheu et al. A-factor below. ! Rate adjusted to match RCM expts of Lemaire et al. ! hx1en6q6j = chx1q3j 2.00e+08 0.86 5900. ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition. ! Actually chx1q3j = hex5enal + oh (straight away) ! Get rate from reverse of above reaction, and then comment out this rxn ! and just have this qooh going straight to hex5enal + oh hx1en4q6j = chx1q3j 2.00e+08 0.86 5900. ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition. ! Reduction of a-factor for above 2 rxns by factor of 20. ! Not enough qooh going to chain bracnhing routes - hence ring opening step above may be too fast. ! hx1en6q6j = chx1q3j 1.0e+07 0.86 5900. ! EJS - 16may06: Above Matheu A-factor reduced by factor of 20*degen ! hx1en4q6j = chx1q3j 1.0e+07 0.86 5900. ! EJS - 16may06: Above Matheu A-factor reduced by factor of 20*degen chx1q3j = chxyo13 + oh 1.4e+12 0.0 20000. ! Ranzi et al. rate for qooh = qo + oh below, but Ea reduced to 20kcal ! Reduction to match RCM expts of Lemaire et al. ! chx1q3j = chxyo13 + oh 1.4e+12 0.0 23400. ! Rate used by Ranzi et al. for qooh = qo + oh ! paper submitted to Symposium 2006 ! Original rate ver1h: ! chx1q3j = chxyo13 + oh 6.71e+12 0.0 17400. ! Table 11 Green et al. JPCA 107: 4908-4920 (2003); ! Adjusted A-factors for 2 rotors not lost. ! From CCC.CCOOH=CCcyCCCO + OH ! chx1q3j = chxyo13 + oh 1.34e+12 0.0 17400. ! EJS - 16may06: Above Green A-factor reduced by factor of 5 ! to improve reactivity. Above didn't have enough going to ! branching + hence was unreactive ! Decomposition of subsequent prod/radicals hex5enal + oh = hx1en6q6j 4.76e+7 1.54 34700. ! Addition of oh to o of c=o ! Analogy with the reverse rate of rxn ch3oco = ch3 + co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors c2h3ooh + c4h71-4 = hx1en6q6j 1.32e+4 2.48 6130. ! Analogy with c2h4 + c2h5 = pc4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) hex5enal + oh = hx5enal1j + h2o 2.0e+6 1.8 1300. ! H abs by oh of h on c=o ! Analogy with ch3cho + oh ! Taylor et al, Proc. Comb. Inst. 26: 497-504 (1996) hex5enal + oh = hx5enal4j + h2o 3.17e+06 2.0 -1434. ! Rate rule for secondary Allylic H, Heyberger et al ! IJCK 34:666-677 (2002) ! hex5enal + oh = hx5enal4j + h2o 1.8e+6 2.0 -1133. ! H abs by oh from ch2 ! ic8 by Curran C&F 129: 253-280 (2002) hex5enal + h = hx5enal1j + h2 1.34e+13 0.0 3300. ! H abs by oh of h on c=o ! Assume rate rule for aldehydic H from nc7_38 LLNL mech ! ch3cho + h from Whytock et al J.Chem.Phys 65 (1976) hex5enal + h = hx5enal4j + h2 5.02e+04 2.5 -1912. ! Rate rule for secondary Allylic H, Heyberger et al ! IJCK 34:666-677 (2002) ! hex5enal + h = hx5enal4j + h2 1.15e+6 2.49 4124. ! H abs by h from ch2 ! ic8 by Curran C&F 129: 253-280 (2002) hex5enal + ch3 = hx5enal1j + ch4 1.34e+13 0.0 3300. ! H abs by ch3 of h on c=o ! Assume rate rule for aldehydic H from nc7_38 LLNL mech hex5enal + ch3 = hx5enal4j + ch4 1.00e-01 3.50 4046. ! Used primary rate rule for Allylic H, Heyberger et al ! IJCK 34:666-677 (2002) ! Lowered Ea by 0.65(BD primary allyllic - secondary allyllic). ! .65 is for ch3 abs rxns Dean&Bozz Comb. Chem. of N2 (1997) ! hex5enal + ch3 = hx5enal4j + ch4 5.42e+4 2.26 7287. ! H abs by ch3 from ch2 ! ic8 by Curran C&F 129: 253-280 (2002) hex5enal + ho2 = hx5enal1j + h2o2 2.06e+4 2.5 10205.23 ! H abs by ho2 of h on c=o ! Analogy with ch2o + ho2 ! Eiteneer & Frenklach JPCA 102: 5196-5205 (1998) ! hex5enal + ho2 = hx5enal1j + h2o2 4.82e+3 2.6 13910. ! H abs by ho2 of h on c=o ! Analogy with ch3cho + ho2 ! Curran et al, C3_31 mech (2004) hex5enal + ho2 = hx5enal4j + h2o2 6.80e+03 2.50 10113.8 ! Rate rule for secondary allylic H, ! Scott and Walker C&F 129:365–377 (2002). ! Estimate based on ethylbenzene+ho2 ! hex5enal + ho2 = hx5enal4j + h2o2 1.12e+13 0.0 17686. ! H abs by ho2 from ch2 ! ic8 by Curran C&F 129: 253-280 (2002) ch2co + c4h71-4 = hx5enal1j 1.32e+4 2.48 6130. ! Addition of c2h5 type radical to c of c=c ! Analogy with c2h4 + c2h5 = pc4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) c4h6 + ch2cho = hx5enal4j 3.52e+4 2.48 6130. ! Analogy with c3h6 + ch3 = sc4h9, Table 3 from H.J. Curran ! A factor x 2 for 2 possible addition sites ! Int J Chem Kinet 38:250–275, (2006) c2h3ooh + oh = c2h2ooh + h2o 1.8e+6 2.0 -1133. ! H abstrac by oh, analogy with rates by Curran et al ! Table 1, ic8 by Curran C&F 129: 253-280 (2002) c2h3ooh + h = c2h2ooh + h2 1.15e+6 2.49 4124. ! H abstrac by h, analogy with rates by Curran et al ! Table 1, ic8 by Curran C&F 129: 253-280 (2002) c2h3ooh + ch3 = c2h2ooh + ch4 5.42e+4 2.26 7287. ! H abstrac by ch3, analogy with rates by Curran et al ! Table 1, ic8 by Curran C&F 129: 253-280 (2002) c2h3ooh + ho2 = c2h2ooh + h2o2 1.12e+13 0.0 17686. ! H abstrac by ho2, analogy with rates by Curran et al ! Table 1, ic8 by Curran C&F 129: 253-280 (2002) c2h2 + ho2 = c2h2ooh 2.0e+11 0.0 12500. ! Addition of ho2 to c ! A factor x 2 for 2 terminal H's/addition sites ! Rxn Type 20, page 263 H.J. Curran C&F 129:253–280 (2002) c2h4 + bt1en4q4j = hx1en4q6j 1.32e+4 2.48 6130. ! Analogy with c2h4 + c2h5 = pc4h9, table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) ac3h5cho + oh = bt1en4q4j 4.76e+7 1.54 34700. ! Addition of oh to o of c=o ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors chxyo13 + oh = chx1*o3j + h2o 3.4e+6 1.90 -1451. ! H abs of tertiary-type H, 2 available ! Table 1, H.J. Curran C&F 129:253–280 (2002) chxyo13 + h = chx1*o3j + h2 1.20e+6 2.4 2583. ! H abs of tertiary-type H, 2 available ! Table 1, H.J. Curran C&F 129:253–280 (2002) chxyo13 + ch3 = chx1*o3j + ch4 1.79e+4 2.33 6147. ! H abs of tertiary-type H, 2 available ! Table 1, H.J. Curran C&F 129:253–280 (2002) chxyo13 + ho2 = chx1*o3j + h2o2 3.0e+4 2.5 12260. ! H abs of tertiary-type H, 2 available ! ho2 + ic4h10, A factor for 2 tertiary C-H sites ! No n available from Curran data, hence use of Walker data here ! Table 7, Scott and Walker C&F 129:365–377 (2002) hx5enal1j = chx1*o3j 1.0e+08 0.86 5900. ! Ring opening step, based on Green's 1,6 endo addition ! Only approx. as ring strain may be diff due to c=o ! Matheu et al. IJCK 35: 95–119 (2003) hxen4al6j = chx1*o3j 1.0e+08 0.86 5900. ! Ring opening step, based on Green's 1,6 endo addition ! Only approx. as ring strain may be diff due to c=o ! Matheu et al. IJCK 35: 95–119 (2003) c2h4 + ac3h5c*o4 = hxen4al6j 1.32e+4 2.48 6130. ! Analogy with c2h4 + c2h5 = pc4h9, table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) ch2co + c2h3 = ac3h5c*o4 2.0e+11 0.0 2010. ! Analogy with c2h4 + c2h3, Weissman and Benson, IJCK (1989) ! Benson says Ea is lower limit ! For chx1q4j: hx1en5q6j = chx1q4j 2.00e+08 0.86 5900. ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition. ! Reduction of a-factor for above rxn by factor of 20. ! Not enough qooh going to chain bracnhing routes - hence ring opening step above may be too fast. ! hx1en5q6j = chx1q4j 1.0e+07 0.86 5900. ! EJS - 16may06: Above Matheu A-factor reduced by factor of 20*degen chx1q4j = chxyo14 + oh 8.6e+12 0.0 18500. ! Ranzi et al. rate for qooh = qo + oh below, but Ea further reduced ! to 18.5kcal ! Reduced to match RCM expts of Lemaire et al. ! chx1q4j = chxyo14 + oh 8.6e+12 0.0 19000. ! Ranzi et al. rate for qooh = qo + oh below, but Ea reduced to 19kcal ! Reduced to match RCM expts of Lemaire et al. ! chx1q4j = chxyo14 + oh 8.6e+12 0.0 20700. ! Rate used by Ranzi et al. for qooh = qo + oh ! paper submitted to Symposium 2006 ! Original rate ver1h: ! chx1q4j = chxyo14 + oh 3.31e+12 0.0 13000. ! Table 11 Green et al. JPCA 107: 4908-4920 (2003); ! Adjusted A-factors for 3 rotors not lost. ! Analogy from MCH mech where 5-mem CCCCO ring across MCH was used ! chx1q4j = chxyo14 + oh 6.62e+11 0.0 13000. ! EJS - 16may06: Above Green A-factor reduced by factor of 5 ! to improve reactivity. Above didn't have enough going to ! branching + hence was unreactive ! Decomposition of subsequent prod/radicals x15c6h10 + ho2 = hx1en5q6j 2.0e+11 0.0 12500. ! Addition of ho2 to terminal c of c=c ! A factor x 2 for 2 H's/addition sites ! Rxn Type 20, page 263 H.J. Curran C&F 129:253–280 (2002) c2h3ooh + c4h71-4 = hx1en5q6j 1.89e+3 2.67 6850. ! Analogy with c3h6 + ch3 = ic4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) chxyo14 + oh = chx1*o4j + h2o 3.4e+6 1.90 -1451. ! H abs of tertiary-type H, 2 available ! Table 1, H.J. Curran C&F 129:253–280 (2002) chxyo14 + h = chx1*o4j + h2 1.20e+6 2.4 2583. ! H abs of tertiary-type H, 2 available ! Table 1, H.J. Curran C&F 129:253–280 (2002) chxyo14 + ch3 = chx1*o4j + ch4 1.79e+4 2.33 6147. ! H abs of tertiary-type H, 2 available ! Table 1, H.J. Curran C&F 129:253–280 (2002) chxyo14 + ho2 = chx1*o4j + h2o2 3.0e+4 2.5 12260. ! H abs of tertiary-type H, 2 available ! ho2 + ic4h10, A factor for 2 tertiary C-H sites ! No n available from Curran data, hence use of Walker data here ! Table 7, Scott and Walker C&F 129:365–377 (2002) hx1n5al6j = chx1*o4j 1.0E+08 0.86 5900. ! Ring opening step, based on Green's 1,6 endo addition ! Only approx. as ring strain may be diff due to c=o ! Matheu et al. IJCK 35: 95–119 (2003) ch2co + c4h71-4 = hx1n5al6j 1.32e+4 2.48 6130. ! Addition of c2h5 type radical to c of c=c ! Analogy with c2h4 + c2h5 = pc4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) ! QOOH + O2 = O2QOOH chx1q2j + o2 = chx1q2qj 3.00e+12 0.0 0.0 ! Analogy with MCH_ver1r.mech by Pitz et al submitted ! to 31st Symposium (Aug 2006) chx1q3j + o2 = chx1q3qj 3.00e+12 0.0 0.0 ! Analogy with MCH_ver1r.mech by Pitz et al submitted ! to 31st Symposium (Aug 2006) chx1q4j + o2 = chx1q4qj 3.00e+12 0.0 0.0 ! Analogy with MCH_ver1r.mech by Pitz et al submitted ! to 31st Symposium (Aug 2006) ! O2QOOH = ketohyroperoxide + oh ! chx1q2qj = chx1*o2q + oh 2.0e+11 0.0 26850. ! 5-membered ring, secondary type h ! Recommended rate from Curran et al ! C&F 129:253–280 (2002) chx1q2qj = chx1*o2q + oh 6.17e+10 0.0 24495.3 ! Curran ic8, C&F 129:253–280 (2002) ! 5 mem sec C-H, A-factor x 0.6,(Handford & Walker) ! Ea +0.6 kcal - 3kcal for weak c-h ! chx1q3qj = chx1*o3q + oh 2.5e+10 0.0 20850. ! 6-membered ring, secondary type h abs ! Recommended rate from Curran et al ! C&F 129:253–280 (2002) chx1q3qj = chx1*o3q + oh 4.64e+10 0.0 21076.6 ! Curran ic8, C&F 129:253–280 (2002) ! 6 mem sec C-H, A-factor x 3.72,(Handford & Walker) ! Ea +3.23 kcal - 3kcal for weak c-h ! chx1q4qj = chx1*o4q + oh 3.13e+9 0.0 19050. ! 7-membered ring, secondary type h abs ! Recommended rate from Curran et al ! C&F 129:253–280 (2002) chx1q4qj = chx1*o4q + oh 5.41e+09 0.0 21355.9 ! Curran ic8, C&F 129:253–280 (2002) ! 7 mem sec C-H, A-factor x 3.5,(Handford & Walker) ! Ea +5.3 kcal - 3kcal for weak c-h ! Decomposition of the ketohydroperoxides ! chx1*o2oj + oh = chx1*o2q 4.76e+7 1.54 34700. ! Addition of oh to o of c-o. ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors ! chx1*o2oj + oh = chx1*o2q 1.81e+13 0. 0. ! Addition of oh to o of c-o. ! Analogy with ch3o + oh in NIST ! W. Tsang Methane Review, J. Physc. Chem Chem Phys. (1986) chx1*o2q = chx1*o2oj + oh 1.5e+16 0.0 42000. ! Rxn type 24 Carbonylhydroperoxide decomposition ! Curran ic8, C&F 129:253–280 (2002) hx16al1j = chx1*o2oj 1.00e+08 0.86 5900. ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition. ! Ring opening step. ch2co + c3h6cho-1 = hx16al1j 1.32e+4 2.48 6130. ! Addition of c2h5 type radical to c of c=c ! Analogy with c2h4 + c2h5 = pc4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) hx12al6j = chx1*o2oj 1.00e+08 0.86 5900. ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition. ! Ring opening step. c2h4 + but12al4j = hx12al6j 1.32e+4 2.48 6130. ! Addition of ch3 type rad to c=c ! Analogy with rxn c2h4 + c2h5 = pc4h9, Table 3 ! H.J. Curran, Int J Chem Kinet 38:250–275, (2006) c2h4 + hcocj*o = but12al4j 1.32e+4 2.48 6130. ! Addition of '.c=o' type radical to c=c ! Analogy with c2h4 + c2h5 = pc4h9 ! H.J. Curran, Int J Chem Kinet 38:250–275, (2006) ! chx1*o3oj + oh = chx1*o3q 4.76e+7 1.54 34700. ! Addition of oh to o of c-o. ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors ! chx1*o3oj + oh = chx1*o3q 1.81e+13 0. 0. ! Addition of oh to o of c-o. ! Analogy with ch3o + oh in NIST ! W. Tsang Methane Review, J. Physc. Chem Chem Phys. (1986) chx1*o3q = chx1*o3oj + oh 1.5e+16 0.0 42000. ! Rxn type 24 Carbonylhydroperoxide decomposition ! Curran ic8, C&F 129:253–280 (2002) hx13al6j = chx1*o3oj 1.00e+08 0.86 5900. ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition. ! Ring opening step. c2h4 + but13al4j = hx13al6j 1.32e+4 2.48 6130. ! Addition of ch3 type rad to c=c ! Analogy with rxn c2h4 + c2h5 = pc4h9, Table 3 ! H.J. Curran, Int J Chem Kinet 38:250–275, (2006) ch2co + ch2cho = but13al4j 1.76e+4 2.48 6130. ! Addition of "ch3" to internal c in ketene (c=c=o) ! Analogy of c2h4 + ch3 = pc4h9, Table 3 ! H.J. Curran, Int J Chem Kinet 38:250–275, (2006) hx15al6j = chx1*o3oj 1.00e+08 0.86 5900. ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition. ! Ring opening step. ch2co + c3h6cho-1 = hx15al6j 1.32e+4 2.48 6130. ! Addition of c2h5 to internal c of c=c=o ! Analogy with c2h4 + c2h5 = pc4h9, Table 3 ! H.J. Curran, Int J Chem Kinet 38:250–275, (2006) ! chx1*o4oj + oh = chx1*o4q 4.76e+7 1.54 34700. ! Addition of oh to o of c-o. ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors ! chx1*o4oj + oh = chx1*o4q 1.81e+13 0. 0. ! Addition of oh to o of c-o. ! Analogy with ch3o + oh in NIST ! W. Tsang Methane Review, J. Physc. Chem Chem Phys. (1986) chx1*o4q = chx1*o4oj + oh 1.5e+16 0.0 42000. ! Rxn type 24 Carbonylhydroperoxide decomposition ! Curran ic8, C&F 129:253–280 (2002) hx14al6j = chx1*o4oj 1.00e+08 0.86 5900. ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition. ! Ring opening step. c2h4 + bt14al1j = hx14al6j 1.32e+4 2.48 6130. ! Addition of '.c=o' type radical to c=c ! Analogy with c2h4 + c2h5 = pc4h9 ! H.J. Curran, Int J Chem Kinet 38:250–275, (2006) ch2co + ch2cho = bt14al1j 1.32e+4 2.48 6130. ! Addition of ch3 to c=c ! Analogy with rxn c2h4 + c2h5 = pc4h9, Table 3 ! H.J. Curran, Int J Chem Kinet 38:250–275, (2006) ! O2QOOH = Alternative isomerisations ! chx1q2qj = chx1q2q3j 2.0e+11 0.0 26850. ! Isomerization via 5 member ring, secondary h ! Curran et al, C&F 129:253–280 (2002) ! chx1q2qj = chx1q2q3j 6.17e+10 0.0 24495.3 ! Curran ic8, C&F 129:253–280 (2002) ! 5 mem sec H, A-factor x 0.6,(Handford & Walker) ! Ea +0.6 kcal - 3kcal for weak c-h chx1q2qj = chx1q2q3j 1.23e+11 0.0 24495.3 ! Curran ic8, C&F 129:253–280 (2002) ! 5 mem sec H, A-factor *2 for degeneracy ! A-factor x 0.6,(Handford & Walker) ! Ea +0.6 kcal - 3kcal for weak c-h DUPLICATE ! chx1q2qj = chx1q2q4j 2.5e+10 0.0 20850. ! Isomerization via 6 member ring, secondary h ! Curran et al, C&F 129:253–280 (2002) ! chx1q2qj = chx1q2q4j 4.64e+10 0.0 21076.6 ! Curran ic8, C&F 129:253–280 (2002) ! 6 mem sec H, A-factor x 3.72,(Handford & Walker) ! Ea +3.23 kcal - 3kcal for weak c-h chx1q2qj = chx1q2q4j 9.28e+10 0.0 21076.6 ! Curran ic8, C&F 129:253–280 (2002) ! 6 mem sec H, A-factor *2 for degeneracy ! A-factor x 3.72,(Handford & Walker) ! Ea +3.23 kcal - 3kcal for weak c-h DUPLICATE ! chx1q2qj = chx1q2q4j 3.13e+9 0.0 19050. ! Isomerization via 7 member ring, secondary h ! Curran et al, C&F 129:253–280 (2002) ! chx1q2qj = chx1q2q4j 5.41e+09 0.0 21355.9 ! Curran ic8, C&F 129:253–280 (2002) ! 7 mem sec H, A-factor x 3.5,(Handford & Walker) ! Ea +5.3 kcal - 3kcal for weak c-h chx1q2qj = chx1q2q4j 1.08e+10 0.0 21355.9 ! Curran ic8, C&F 129:253–280 (2002) ! 7 mem sec H, A-factor *2 for degeneracy ! A-factor x 3.5,(Handford & Walker) ! Ea +5.3 kcal - 3kcal for weak c-h DUPLICATE ! chx1q2qj = chx1q2q3j 2.5e+10 0.0 20850. ! Isomerization via 6 member ring, secondary h ! Curran et al, C&F 129:253–280 (2002) ! chx1q2qj = chx1q2q3j 4.64e+10 0.0 21076.6 ! Curran ic8, C&F 129:253–280 (2002) ! 6 mem sec H, A-factor x 3.72,(Handford & Walker) ! Ea +3.23 kcal - 3kcal for weak c-h chx1q2qj = chx1q2q3j 9.28e+10 0.0 21076.6 ! Curran ic8, C&F 129:253–280 (2002) ! 6 mem sec H, A-factor *2 for degeneracy ! A-factor x 3.72,(Handford & Walker) ! Ea +3.23 kcal - 3kcal for weak c-h DUPLICATE ! chx1q3qj = chx1q3q4j 2.0e+11 0.0 26850. ! Isomerization via 5 member ring, secondary h ! Curran et al, C&F 129:253–280 (2002) ! chx1q3qj = chx1q3q4j 6.17e+10 0.0 24495.3 ! Curran ic8, C&F 129:253–280 (2002) ! 5 mem sec H, A-factor x 0.6,(Handford & Walker) ! Ea +0.6 kcal - 3kcal for weak c-h chx1q3qj = chx1q3q4j 1.23e+11 0.0 24495.3 ! Curran ic8, C&F 129:253–280 (2002) ! 5 mem sec H, A-factor *2 for degeneracy ! A-factor x 0.6,(Handford & Walker) ! Ea +0.6 kcal - 3kcal for weak c-h DUPLICATE ! chx1q3qj = chx1q3q2j 2.0e+11 0.0 26850. ! Isomerization via 5 member ring, secondary h ! Curran et al, C&F 129:253–280 (2002) ! chx1q3qj = chx1q3q2j 6.17e+10 0.0 24495.3 ! Curran ic8, C&F 129:253–280 (2002) ! 5 mem sec H, A-factor x 0.6,(Handford & Walker) ! Ea +0.6 kcal - 3kcal for weak c-h chx1q3qj = chx1q3q2j 1.23e+11 0.0 24495.3 ! Curran ic8, C&F 129:253–280 (2002) ! 5 mem sec H, A-factor *2 for degeneracy ! A-factor x 0.6,(Handford & Walker) ! Ea +0.6 kcal - 3kcal for weak c-h ! chx1q3qj = chx1q3q5j 2.5e+10 0.0 20850. ! Isomerization via 6 member ring, secondary h ! Curran et al, C&F 129:253–280 (2002) ! chx1q3qj = chx1q3q5j 4.64e+10 0.0 21076.6 ! Curran ic8, C&F 129:253–280 (2002) ! 6 mem sec H, A-factor x 3.72,(Handford & Walker) ! Ea +3.23 kcal - 3kcal for weak c-h chx1q3qj = chx1q3q5j 9.28e+10 0.0 21076.6 ! Curran ic8, C&F 129:253–280 (2002) ! 6 mem sec H, A-factor *2 for degeneracy ! A-factor x 3.72,(Handford & Walker) ! Ea +3.23 kcal - 3kcal for weak c-h ! chx1q3qj = chx1q3q4j 3.13e+9 0.0 19050. ! Isomerization via 7 member ring, secondary h ! Curran et al, C&F 129:253–280 (2002) ! chx1q3qj = chx1q3q4j 5.41e+09 0.0 21355.9 ! Curran ic8, C&F 129:253–280 (2002) ! 7 mem sec H, A-factor x 3.5,(Handford & Walker) ! Ea +5.3 kcal - 3kcal for weak c-h chx1q3qj = chx1q3q4j 1.08e+10 0.0 21355.9 ! Curran ic8, C&F 129:253–280 (2002) ! 7 mem sec H, A-factor *2 for degeneracy ! A-factor x 3.5,(Handford & Walker) ! Ea +5.3 kcal - 3kcal for weak c-h DUPLICATE ! chx1q4qj = chx1q4q2j 2.5e+10 0.0 20850. ! Isomerization via 6 member ring, secondary h ! Curran et al, C&F 129:253–280 (2002) ! chx1q4qj = chx1q4q2j 4.64e+10 0.0 21076.6 ! Curran ic8, C&F 129:253–280 (2002) ! 6 mem sec C-H, A-factor x 3.72,(Handford & Walker) ! Ea +3.23 kcal - 3kcal for weak c-h chx1q4qj = chx1q4q2j 1.86e+11 0.0 21076.6 ! Curran ic8, C&F 129:253–280 (2002) ! 6 mem sec H, A-factor *4 for degeneracy ! A-factor x 3.72,(Handford & Walker) ! Ea +3.23 kcal - 3kcal for weak c-h DUPLICATE ! chx1q4qj = chx1q4q2j 2.0e+11 0.0 26850. ! Isomerization via 5 member ring, secondary h ! Curran et al, C&F 129:253–280 (2002) ! chx1q4qj = chx1q4q2j 6.17e+10 0.0 24495.3 ! Curran ic8, C&F 129:253–280 (2002) ! 5 mem sec C-H, A-factor x 0.6,(Handford & Walker) ! Ea +0.6 kcal - 3kcal for weak c-h chx1q4qj = chx1q4q2j 2.47e+11 0.0 24495.3 ! Curran ic8, C&F 129:253–280 (2002) ! 5 mem sec C-H, A-factor *4 for degeneracy ! A-factor x 0.6,(Handford & Walker) ! Ea +0.6 kcal - 3kcal for weak c-h DUPLICATE ! Decomposition of o2qooh alternatives ! chx1q2q3j cyhx1en3q + ho2 = chx1q2q3j 8.0e+10 0.0 6000. ! Addition of ho2 to ch (double bond) in cyc6 ring ! Average value from MCH_ver1r.mech which was CVN estimate for ho2 ! addition to double bond ! cyhx1n3oj + oh = cyhx1en3q 4.76e+7 1.54 34700. ! Addition of oh to o of c-o. ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors cyhx1n3oj + oh = cyhx1en3q 1.81e+13 0. 0. ! Addition of oh to o of c-o. ! Analogy with ch3o + oh in NIST ! W. Tsang Methane Review, J. Physc. Chem Chem Phys. (1986) ! cyhx1en3q = cyhx1n3oj + oh 1.5e+16 0.0 42000. ! Rxn type 24 Carbonylhydroperoxide decomposition ! Curran ic8, C&F 129:253–280 (2002) hx2n1al6j = cyhx1n3oj 1.00e+08 0.86 5900. ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition (no exo rate) ! Ring opening step. c2h4 + c2h3chcho = hx2n1al6j 8.5e+10 0.0 11300. ! add. of allylp type rad to terminal c of c=c ! analogy with addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) hxen6al1j = cyhx1n3oj 1.00e+08 0.86 5900. ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition (no exo rate) ! Ring opening step. c2h2 + c3h6cho-1 = hxen6al1j 7.77e6 1.41 7755. ! Addition of ch3 to c2h2 ! Analogy with c2h2+ch3 Kislitsyn, Slagle & Knyazev, 29th Symp (2002) hx1n1q6al + oh = chx1q2q3j 4.76e+7 1.54 34700. ! Addition of oh to o of c=o ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors ! hx1noj6al + oh = hx1n1q6al 4.76e+7 1.54 34700. ! Addition of oh to o of c-o. ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors hx1noj6al + oh = hx1n1q6al 1.81e+13 0. 0. ! Addition of oh to o of c-o. ! Analogy with ch3o + oh in NIST ! W. Tsang Methane Review, J. Physc. Chem Chem Phys. (1986) ! hx1n1q6al = hx1noj6al + oh 1.5e+16 0.0 42000. ! Rxn type 24 Carbonylhydroperoxide decomposition ! Curran ic8, C&F 129:253–280 (2002) c2h3cho + ch2ch2cho = hx1noj6al 1.32e+4 2.48 6130. ! Addition of ch3 to c=c ! Analogy with rxn c2h4 + c2h5 = pc4h9, Table 3 ! H.J. Curran, Int J Chem Kinet 38:250–275, (2006) ! chx1q2q4j hex15en3q + ho2 = chx1q2q4j 8.0e+10 0.0 6000. ! Addition of ho2 to internal c of c-c=c ! Average value from MCH_ver1r.mech which was CVN estimate for ho2 ! addition to double bond (nothing specific for ho2 add to internal c=c) ! hx15en3oj + oh = hex15en3q 4.76e+7 1.54 34700. ! Addition of oh to o of c-o. ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors hx15en3oj + oh = hex15en3q 1.81e+13 0. 0. ! Addition of oh to o of c-o. ! Analogy with ch3o + oh in NIST ! W. Tsang Methane Review, J. Physc. Chem Chem Phys. (1986) ! hex15en3q = hx15en3oj + oh 1.5e+16 0.0 42000. ! Rxn type 24 Carbonylhydroperoxide decomposition ! Curran ic8, C&F 129:253–280 (2002) ac3h5cho + c2h3 = hx15en3oj 3.39e+8 0.0 2490. ! Addition of vinyl radical to c of c=o ! Analogy with the rxn ch2o + c2h3 = ch2=chch2o ! From NIST database, Radom et al ! Can J. Chem 81: 431-442 (2003) c2h3cho + c3h5-a = hx15en3oj 1.0e+11 0.0 11900. ! Addition of allylic rad (a, primary position) to c of c=o ! Based on analogy with c4h7o1-4 = ch2o +c3h5-a ! Used reverse rate of this, obtained in MCH_ver1r.mech ! Pitz et al submitted to 31st Symposium (Aug 2006) ! Analogy with ch2o + nc3h7 = pc4h9o, Table XII ! H.J. Curran, Int J Chem Kinet 38:250–275, (2006) hx1n5q6al + oh = chx1q2q4j 4.76e+7 1.54 34700. ! Addition of oh to o of c=o ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors ! h1n5oj6al + oh = hx1n5q6al 4.76e+7 1.54 34700. ! Addition of oh to o of c-o. ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors h1n5oj6al + oh = hx1n5q6al 1.81e+13 0. 0. ! Addition of oh to o of c-o. ! Analogy with ch3o + oh in NIST ! W. Tsang Methane Review, J. Physc. Chem Chem Phys. (1986) ! hx1n5q6al = h1n5oj6al + oh 1.5e+16 0.0 42000. ! Rxn type 24 Carbonylhydroperoxide decomposition ! Curran ic8, C&F 129:253–280 (2002) c4h7cho1-4 + hco = h1n5oj6al 1.32e+4 2.48 6130. ! Addition of hco to c of c=o ! Analogy with c2h4 + c2h5 = pc4h9 ! H.J. Curran, Int J Chem Kinet 38:250–275, (2006) hcohco + c4h71-4 = h1n5oj6al 5.0e+10 0.0 3457. ! Addition of ch3 to c of c=o ! Analogy with ch2o + nc3h7 = pc4h9o, Table XII ! H.J. Curran, Int J Chem Kinet 38:250–275, (2006) ! WJP: dup rxns with toluene mech: !hcohco + h = hcocj*o + h2 6.02e+5 2.40 2583. ! Abstraction of tertiary h by h ! Table 1, H.J. Curran C&F 129:253–280 (2002) !hcohco + oh = hcocj*o + h2o 1.70e+6 1.90 -1451. ! Abstraction of tertiary h by oh ! Table 1, H.J. Curran C&F 129:253–280 (2002) hcohco + ch3 = hcocj*o + ch4 8.96e+3 2.33 6147. ! Abstraction of tertiary h by ch3 ! Table 1, H.J. Curran C&F 129:253–280 (2002) hcohco + ho2 = hcocj*o + h2o2 2.80e+12 0.0 16013. ! Abstraction of tertiary h by ho2 ! Table 1, H.J. Curran C&F 129:253–280 (2002) ! duplicate with toluene mech: ! co + hco = hcocj*o 1.5e+11 0.0 4810. ! Analogy with c2h5 + co = c2h5co, addition of c2h5 to c side of co ! NIST database, but also used in MCH mechanism ! Tsang & Hampson (Methane review) J.Phys.Chem Ref Data 1986 ! REV/ 3.52E+19 -2.003 3056.34 !Trange(K) = [ 300 - 5000] ; S= 4.4E-02 From Chemrev, mch v8a: ! choco2j + oh = hcocj*o + ho2 4.76e+7 1.54 34700. ! Addition of oh to o of c-o. ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors choco2j + oh = hcocj*o + ho2 1.81e+13 0. 0. ! Addition of oh to o of c-o. ! Analogy with ch3o + oh in NIST ! W. Tsang Methane Review, J. Physc. Chem Chem Phys. (1986) co2 + hco = choco2j 4.76e+7 1.54 34700. ! Addition of c (of hco radical) to c of co2 ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! However the ch3 is adding to the o of co2 - assume adding to c will similar rate ! Glaude 2003, cbsQ + isodesmic + rotors ! chx1q3q4j cyhx1en4q + ho2 = chx1q3q4j 8.0e+10 0.0 6000. ! Addition of ho2 to internal c of c-c=c ! Average value from MCH_ver1r.mech which was CVN estimate for ho2 ! addition to double bond (nothing specific for ho2 add to internal c=c) ! cyhx1n4oj + oh = cyhx1en4q 4.76e+7 1.54 34700. ! Addition of oh to o of c-o. ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors cyhx1n4oj + oh = cyhx1en4q 1.81e+13 0. 0. ! Addition of oh to o of c-o. ! Analogy with ch3o + oh in NIST ! W. Tsang Methane Review, J. Physc. Chem Chem Phys. (1986) ! cyhx1en4q = cyhx1n4oj + oh 1.5e+16 0.0 42000. ! Rxn type 24 Carbonylhydroperoxide decomposition ! Curran ic8, C&F 129:253–280 (2002) c4h6 + ch2cho = cyhx1n4oj 1.32e+4 2.48 6130. ! Addition of "ch3" to c=c ! Analogy with rxn c2h4 + c2h5 = pc4h9, Table 3 ! H.J. Curran, Int J Chem Kinet 38:250–275, (2006) c2h4 + ac3h4cho1 = cyhx1n4oj 2.00e+11 0.0 2010.0 ! Addition of vinyl rad to terminal c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit c2h2 + ch2cho = ac3h4cho1 7.77e6 1.41 7755. ! Addition of ch3 to c2h2 ! Analogy with c2h2+ch3 Kislitsyn, Slagle & Knyazev, 29th Symp (2002) hex15en3q + ho2 = chx1q3q4j 8.0e+10 0.0 6000. ! Addition of ho2 to internal c of c-c=c ! Average value from MCH_ver1r.mech which was CVN estimate for ho2 ! addition to double bond (nothing specific for ho2 add to internal c=c) hex15en1q + ho2 = chx1q3q4j 8.0e+10 0.0 6000. ! Addition of ho2 to internal c of c-c=c ! Average value from MCH_ver1r.mech which was CVN estimate for ho2 ! addition to double bond (nothing specific for ho2 add to internal c=c) ! hx15en1oj + oh = hex15en1q 4.76e+7 1.54 34700. ! Addition of oh to o of c-o. ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors hx15en1oj + oh = hex15en1q 1.81e+13 0. 0. ! Addition of oh to o of c-o. ! Analogy with ch3o + oh in NIST ! W. Tsang Methane Review, J. Physc. Chem Chem Phys. (1986) ! hex15en1q = hx15en1oj + oh 1.5e+16 0.0 42000. ! Rxn type 24 Carbonylhydroperoxide decomposition ! Curran ic8, C&F 129:253–280 (2002) c2h3cho + c3h5-a = hx15en1oj 8.5e+10 0.0 11300. ! Addition of allylic rad to terminal c in c=c-c ! Sumathi CBS-Q, cited in Matheu et al. IJCK 35: 95-110 (2003) ! chx1q3q2j cyhx1en3q + ho2 = chx1q3q2j 8.0e+10 0.0 6000. ! Addition of ho2 to internal c of c-c=c ! Average value from MCH_ver1r.mech which was CVN estimate for ho2 ! addition to double bond (nothing specific for ho2 add to internal c=c) ! chx1q3q5j hx1n4q6al + oh = chx1q3q5j 4.76e+7 1.54 34700. ! Addition of oh to o of c=o ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors ! h1n4oj6al + oh = hx1n4q6al 4.76e+7 1.54 34700. ! Addition of oh to o of c-o. ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors h1n4oj6al + oh = hx1n4q6al 1.81e+13 0. 0. ! Addition of oh to o of c-o. ! Analogy with ch3o + oh in NIST ! W. Tsang Methane Review, J. Physc. Chem Chem Phys. (1986) ! hx1n4q6al = h1n4oj6al + oh 1.5e+16 0.0 42000. ! Rxn type 24 Carbonylhydroperoxide decomposition ! Curran ic8, C&F 129:253–280 (2002) ac3h5cho + ch2cho = h1n4oj6al 1.0e+11 0.0 3496. ! Addition of ch3 to c of c=o ! Analogy with ch2o + c2h5 = nc3h7o, Table XII ! H.J. Curran, Int J Chem Kinet 38:250–275, (2006) pro13dial + c3h5-a = h1n4oj6al 1.0e+11 0.0 11900. ! Addition of allylic rad (a, primary position) to c of c=o ! Based on analogy with c4h7o1-4 = ch2o +c3h5-a ! Used reverse rate of this, obtained in MCH_ver1r.mech ! Pitz et al submitted to 31st Symposium (Aug 2006) pro13dial + h = pro13al1j + h2 1.34e+13 0.0 3300. ! H abs by oh of h on c=o ! Assume rate rule for aldehydic H from nc7_38 LLNL mech ! ch3cho + h from Whytock et al J.Chem.Phys 65 (1976) ! pro13dial + h = pro13al1j + h2 6.02e+5 2.40 2583. ! Abstraction of tertiary h by h ! Table 1, H.J. Curran C&F 129:253–280 (2002) pro13dial + oh = pro13al1j + h2o 2.0e+6 1.8 1300. ! H abs by oh of h on c=o ! Analogy with ch3cho + oh ! Taylor et al, Proc. Comb. Inst. 26: 497-504 (1996) ! pro13dial + oh = pro13al1j + h2o 1.70e+6 1.9 -1451. ! Abstraction of tertiary h by oh ! Table 1, H.J. Curran C&F 129:253–280 (2002) pro13dial + ch3 = pro13al1j + ch4 1.34e+13 0.0 3300. ! H abs by ch3 of h on c=o ! Assume rate rule for aldehydic H from nc7_38 LLNL mech ! pro13dial + ch3 = pro13al1j + ch4 8.96e+3 2.33 6147. ! Abstraction of tertiary h by ch3 ! Table 1, H.J. Curran C&F 129:253–280 (2002) pro13dial + ho2 = pro13al1j + h2o2 2.06e+4 2.5 10205.23 ! H abs by ho2 of h on c=o ! Analogy with ch2o + ho2 ! Eiteneer & Frenklach JPCA 102: 5196-5205 (1998) ! pro13dial + ho2 = pro13al1j + h2o2 4.82e+3 2.6 13910. ! H abs by ho2 of h on c=o ! Analogy with ch3cho + ho2 ! Curran et al, C3_31 mech (2004) ! pro13dial + ho2 = pro13al1j + h2o2 2.80e+12 0.0 16013. ! Abstraction of tertiary h by ho2 ! Table 1, H.J. Curran C&F 129:253–280 (2002) ch2co + hco = pro13al1j 1.32e+4 2.48 6130. ! Addition of "hco" to c of c=c ! Analogy with c2h4 + c2h5 = pc4h9, Table 3 ! H.J. Curran, Int J Chem Kinet 38:250–275, (2006) ! chx1q4q2j cyhx1en4q + ho2 = chx1q4q2j 8.0e+10 0.0 6000. ! Addition of ho2 to internal c of c-c=c ! Average value from MCH_ver1r.mech which was CVN estimate for ho2 ! addition to double bond (nothing specific for ho2 add to internal c=c) hx1n3q6al + oh = chx1q4q2j 4.76e+7 1.54 34700. ! Addition of oh to o of c=o ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors ! h1n3oj6al + oh = hx1n3q6al 4.76e+7 1.54 34700. ! Addition of oh to o of c-o. ! Analogy with the reverse rate of rxn ch3oco = ch3 +co2 ! the ch3 is adding to one of o of co2 (correct side for our rxn) ! Glaude 2003, cbsQ + isodesmic + rotors h1n3oj6al + oh = hx1n3q6al 1.81e+13 0. 0. ! Addition of oh to o of c-o. ! Analogy with ch3o + oh in NIST ! W. Tsang Methane Review, J. Physc. Chem Chem Phys. (1986) ! hx1n3q6al = h1n3oj6al + oh 1.5e+16 0.0 42000. ! Rxn type 24 Carbonylhydroperoxide decomposition ! Curran ic8, C&F 129:253–280 (2002) but14dial + c2h3 = h1n3oj6al 3.39e+8 0.0 2490. ! Addition of vinyl radical to c of c=o ! Analogy with the rxn ch2o + c2h3 = ch2=chch2o ! From NIST database, Radom et al ! Can J. Chem 81: 431-442 (2003) but14dial + h = bt14al1j + h2 1.2e+6 2.40 2583. ! Abstraction of tertiary type h by h ! A factor x2, symmetrical molecule, 2x h available for abs ! Table 1, H.J. Curran C&F 129:253–280 (2002) but14dial + oh = bt14al1j + h2o 3.4e+6 1.90 -1451. ! Abstraction of tertiary type h by oh ! A factor x2, symmetrical molecule, 2x h available for abs ! Table 1, H.J. Curran C&F 129:253–280 (2002) but14dial + ch3 = bt14al1j + ch4 1.79e+4 2.33 6147. ! Abstraction of tertiary type h by ch3 ! A factor x2, symmetrical molecule, 2x h available for abs ! Table 1, H.J. Curran C&F 129:253–280 (2002) but14dial + ho2 = bt14al1j + h2o2 5.6e+12 0.0 16013. ! Abstraction of tertiary type h by ho2 ! A factor x2, symmetrical molecule, 2x h available for abs ! Table 1, H.J. Curran C&F 129:253–280 (2002) c2h3cho + ch2ch2cho = h1n3oj6al 5.0e+10 0.0 3457. ! Addition of ch3 to c of c=o ! Analogy with ch2o + nc3h7 = pc4h9o, Table XII ! H.J. Curran, Int J Chem Kinet 38:250–275, (2006) ! hex1en3q + ho2 = chx1q4q2j 8.0e+10 0.0 6000. ! Addition of ho2 to internal c of c-c=c ! Average value from MCH_ver1r.mech which was CVN estimate for ho2 ! addition to double bond (nothing specific for ho2 add to internal c=c) ! hex1en3q + h = hx1en3q6j + h2 7.34e+5 2.77 8147. ! Primary h abs by h ! Table 1, H.J. Curran C&F 129:253–280 (2002) ! hex1en3q + oh = hx1en3q6j + h2o 2.63e+7 1.80 278. ! Primary h abs by oh ! Table 1, H.J. Curran C&F 129:253–280 (2002) ! hex1en3q + ch3 = hx1en3q6j + ch4 4.26e-14 8.06 4154. ! Primary h abs by ch3 ! Table 1, H.J. Curran C&F 129:253–280 (2002) ! hex1en3q + ho2 = hx1en3q6j + h2o2 2.52e+13 0.0 20435. ! Primary h abs by ho2 ! Table 1, H.J. Curran C&F 129:253–280 (2002) ! c2h4 + bt1en3q4j = hx1en3q6j 1.32e+4 2.48 6130. ! Addition of ch3 to c=c ! Analogy with rxn c2h4 + c2h5 = pc4h9, Table 3 ! H.J. Curran, Int J Chem Kinet 38:250–275, (2006) ! c2h3ooh + c2h3 = bt1en3q4j 2.00e+11 0.0 2010.0 ! Addition of vinyl rad to internal c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit ! c4h6 + ho2 = bt1en3q4j 1.6e+11 0.0 6000. ! Addition of ho2 to internal c of c-c=c ! Average value from MCH_ver1r.mech which was CVN estimate for ho2 ! addition to double bond (nothing specific for ho2 add to internal c=c) ! A factor x 2 for 2 possible addition sites - 1,3-Butadiene ! @-@-@-@-@-@-@ chx High Temp chemistry begins here @-@-@-@-@-@ ! Molecular Elimination ! Initiation rxns chx = c2h4 + c2h4 + c2h4 4.00e+12 0. 57400. ! Assume analogous to rxn of 1-hexene = propene+propene ! Tsang IJCK 20 (1978) Thermal Stability of Cyclohexane and 1-Hexene chx = c3h6 + c3h6 4.00e+12 0. 57400. ! Tsang IJCK 20 (1978) Thermal Stability of Cyclohexane and 1-Hexene ! chx bond breaking ! Initiation rxns c6h12-16 = chx 1.00e+08 0.86 0.0 ! From MCH. Their ref says !calculated ! Using this value here since the same is applied in MCH ! when have diradical recombining to RING structure chxrad + h = chx 6.63E+14 -0.57 0. ! EJS July 07 : Same as in MCH - henrys value for radical recombination ! chxrad + h = chx 1.00e+14 0. 0.0 ! addition of h to radical site of chxrad ! consider as "radical-radical" recombination ! Tsang, W., Propene, J Phys. Chem. Ref. Data, 20, p. 221-273 (1991) ! decomp of diradical c6h12-16 = c6h12-1 3.67e+12 -0.6 12800. ! From MCH - no particular ref specified ! Analogy with c7h14gl = gc7h14 in MCH ! "gl" structure is substituted hexane - with radical sites also on ! 1 and 6, same as c6h12-16 in this mech ! chx + o2 ! Initiation rxn chx + o2 = chxrad + ho2 1.20E+14 0. 49640. ! EJS july 07: 2o H atom abs by o2 as per JPCA mch [Table 5 v110: 114-131 2006] ! chx + o2 = chxrad + ho2 1.68e+14 0. 48210. ! Curran et al ic8 C&F 129:253–280 (2002) ! degen = 12, therefore a factor times 12 ! H-atom Abstraction chx + h = chxrad + h2 7.80E+06 2.4 4471. ! EJS july 07: 2o H atom abs by h as per JPCA mch [Table 5 v110: 114-131 2006] ! chx + h = chxrad + h2 6.89e+06 2.49 4124. ! Sec h atom abs by h ! Curran et al ic8 C&F 129:253–280 (2002) ! rate per H atom, degen = 12 chx + ch3 = chxrad + ch4 9.06E+00 3.46 5481. ! EJS july 07: 2o H atom abs by ch3 as per JPCA mch [Table 5 v110: 114-131 2006] ! chx + ch3 = chxrad + ch4 3.25e+05 2.26 7287. ! Sec h atom abs by ch3 ! Curran et al ic8 C&F 129:253–280 (2002) ! rate per H atom, degen = 12 ! chx + ho2 = chxrad + h2o2 1.47e+05 2.5 14862.76 ! Sec h atom abs by ho2 ! TABLE 7 Scott and Walker, C&F 129:365–377 (2002) ! rate per C-H site, times 6 chx + ho2 = chxrad + h2o2 1.12e+05 2.5 14147.44 ! reaction of HO2 radicals with secondary C-H bonds. ! Handford-Styring and Walker, PCCP 3:2043-2052 (2001) ! chx specific rate chx + oh = chxrad + h2o 2.81E+08 1.61 -35. !EJS july 07: 2o H atom abs by oh as per JPCA mch [Table 5 v110: 114-131 2006] ! chx + oh = chxrad + h2o 1.08e+07 2. -1133. ! Sec h atom abs by oh ! Curran et al ic8 C&F 129:253–280 (2002) ! rate per H atom, degen = 12 ! WJP: Could increase rate constant by 20% to agree with Sivaramkrishnan 2009 at high T chx + ch3o = chxrad + ch3oh 8.70E+11 0. 4571. !EJS july 07: 2o H atom abs by ch3o as per JPCA mch [Table 5 v110: 114-131 2006] ! chx + ch3o = chxrad + ch3oh 1.32e+12 0. 5000. ! Sec h atom abs by ch3o ! Curran et al ic8 C&F 129:253–280 (2002) ! rate per H atom, degen = 12 chx + o = chxrad + oh 3.31E+06 2.45 2830. !EJS july 07: 2o H atom abs by o as per JPCA mch [Table 5 v110: 114-131 2006] ! chx + o = chxrad + oh 5.72e+05 2.71 2106. ! Sec h atom abs by o ! Curran et al ic8 C&F 129:253–280 (2002) ! rate per H atom, degen = 12 chx + c2h3 = chxrad + c2h4 2.4e+12 0. 16800. ! EJS July 07: new base chem still uses this rate - found in ic8 and nc7 ! chx + c2h3 = chxrad + c2h4 4.80e+12 0. 16800. ! Sec h atom abs by c2h3 ! Curran et al ic8 C&F 129:253–280 (2002) ! rate per H atom, degen = 12 chx + c2h5 = chxrad + c2h6 3.00E+11 0. 10400. ! EJS July 07: new base chem still uses this rate - found in ic8 and nc7 !chx + c2h5 = chxrad + c2h6 6.00e+11 0. 10400. ! Sec h atom abs by c2h5 ! Curran et al ic8 C&F 129:253–280 (2002) ! rate per H atom, degen = 12 ! H abs from R radical to give olefin + h2 chxrad + h = cychexene + h2 1.30E+06 2.4 4471. ! EJS july 07: 2o H atom abs by h as per JPCA mch [Table 5 v110: 114-131 2006] ! !----------------------Disproportionation Rxns---------------------- ! RH + R'O2 = R + R'O2H reaction chx + ch3o2 = chxrad + ch3o2h 1.47e+05 2.5 14862.76 ! Analogy with rate for Sec h atom abs by ho2 ! TABLE 7 Scott and Walker, C&F 129:365–377 (2002) ! rate per C-H site, times 6 chx + chxo2j = chxrad + chxo2h 1.47e+5 2.5 14862.76 ! Analogy with rate for Sec h atom abs by ho2 ! TABLE 7 Scott and Walker, C&F 129:365–377 (2002) ! rate per C-H site, times 6 !----- RO2 + HO2 = RO2H + O2 ----- chxo2j + ho2 = chxo2h + o2 1.75e+10 0. -3275. ! Rxn type 13 in ic8 paper ! chxo2j + ho2 = chxo2h + o2 5.83e+10 0. -1711. ! Orig. A-factor/3 - to decrease k for this rxn ! Trying to increase reactivity at low T ! chxo2j + ho2 = chxo2h + o2 5.25e+11 0. -1711. ! A-factor x 3 - to boost this rxn and increase ! formation of OH - thus increase reactivity at low T ! chxo2j + ho2 = chxo2h + o2 1.75e+11 0. -1711. ! Based on (Rxn type 13 in ic8 paper? Or Lightfoot) ! This rate is same as that used in MCH mech ! ref is ic8 C&F 129:253–280 (2002) !----- ROOH dissocation ----- ! chxo2h = chxoj + oh write in reverse direction ! Rxn type 17 in ic8 paper chxoj + oh = chxo2h 1.81e+13 0. 0. ! Addition of oh to o of c-o. ! Analogy with ch3o + oh in NIST ! W. Tsang Methane Review, J. Physc. Chem Chem Phys. (1986) ! chxrad paths !----- R + HO2 = RO + OH ----- chxrad + ho2 = chxoj + oh 7.00e+12 0. -1000 ! Rxn type 11 in ic8 paper ! Curran et al ic8 C&F 129:253–280 (2002) ! Reaction Type 11: R + R'O2 = RO R'O !----- RO2 + CH3O2 = RO + CH3O + O2 ----- chxo2j + ch3o2 = chxoj + ch3o + o2 1.40e+16 -1.61 1860. ! Rxn type 15 in ic8 paper ! Rate same as that used in MCH ! Curran recommendation, ic8 C&F 129:253–280 (2002) !----- RO2 + R'O2 = RO + R'O + O2 ----- chxo2j + chxo2j = chxoj + chxoj + o2 1.40e+16 -1.61 1860. ! Rxn type 16 in ic8 paper ! As used in MCH ! Curran recommendation, ic8 C&F 129:253-280 (2002) chxo2j + c2h5o2 = chxoj + c2h5o + o2 1.40e+16 -1.61 1860. ! Rxn type 16 in ic8 paper ! As used in MCH ! Curran recommendation, ic8 C&F 129:253-280 (2002) chxo2j + nc3h7o2 = chxoj + nc3h7o + o2 1.40e+16 -1.61 1860. ! Rxn type 16 in ic8 paper ! As used in MCH ! Curran recommendation, ic8 C&F 129:253-280 (2002) chxo2j + ic3h7o2 = chxoj + ic3h7o + o2 1.40e+16 -1.61 1860. ! Rxn type 16 in ic8 paper ! As used in MCH ! Curran recommendation, ic8 C&F 129:253-280 (2002) chxo2j + ic4h9o2 = chxoj + ic4h9o + o2 1.40e+16 -1.61 1860. ! Rxn type 16 in ic8 paper ! As used in MCH ! Curran recommendation, ic8 C&F 129:253-280 (2002) chxo2j + pc4h9o2 = chxoj + pc4h9o + o2 1.40e+16 -1.61 1860. ! Rxn type 16 in ic8 paper ! As used in MCH ! Curran recommendation, ic8 C&F 129:253-280 (2002) chxo2j + tc4h9o2 = chxoj + tc4h9o + o2 1.40e+16 -1.61 1860. ! Rxn type 16 in ic8 paper ! As used in MCH ! Curran recommendation, ic8 C&F 129:253-280 (2002) ! RO2 + H2O2 = RO2H + HO2 ! Rxn type 14 from ic8 papar ! Commented out as not used in MCH and to check if i should include or not ! chxo2j + h2o2 = chxo2h + ho2 2.4e+12 0. 10000. ! Rxn type 16 in ic8 paper ! Rate is Curran recommendation, ic8 C&F 129:253-280 (2002) ! Radical Decomposition ! c6h11-16 = chxrad 1.00e+08 0.86 5900.! Ring closing step LISTED in LOW T section ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition. cychexene + h = chxrad 6.25e+11 0.51 2620. ! Addition of h atom across internal c of c=c !Table 3 Int J Chem Kinet 38: 250–275 (2006) ! isomerisation ! allyic form of c6h11 was named c6h11-13 here. Now just called c6h11 as lumped in c6 section c6h11-16 = c6h11 3.67e+12 -0.6 15300. ! 1,4 H shift - p->a values (5 mem t.s.) ! Matheu, Green & Grenda Table 2 35: 95–119 IJCK (2003) c2h4 + c4h71-4 = c6h11-16 1.32e+04 2.48 6130. ! Additon of c2h5 type radical to c2h4 ! Analogy with c2h4 + c2h5 = pc4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275 (2006) c4h6 + c2h5 = c6h11 1.32e+04 2.48 6130. ! Addition of c2h5 to c=c in c4h6. ! Analogy with c2h4 + c2h5 = pc4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275 (2006) !c4h6 + c2h5 = c6h11-13 2.64e+04 2.48 6130. ! Addition of c2h5 to c=c in c4h6. ! Symmetrical molecule with twice no. of sites for add. so double A factor. ! Analogy with c2h4 + c2h5 = pc4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275 (2006) ! Decomp of above hex1al6j = chxoj 1.00e+08 0.86 5900. !Ring opening step - but write in reverse, therefore defining ring closing here ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition. c2h4 + c3h6cho-1 = hex1al6j 1.32e+04 2.48 6130. ! Additon of c2h5 type radical to c2h4 ! Analogy with c2h4 + c2h5 = pc4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) ! Cyclohexene reactions: ! Initiation: ! Ring opening to form diradical: ! WJP assume ring openning forms molecular products. Formation of H does not occur: !X2C6H1016 = CYCHEXENE 2.75E08 1.0 0.0 !CALCULATED !X3C6H1016 = CYCHEXENE 2.75E08 1.0 0.0 !CALCULATED cychexene = c4h6 + c2h4 1.0e16 0.0 71200.0 !Diels-Alder rxn. From Dayma et al. IJCK 2003 ! Rxn of the stable intermediates cychexene + h = cyhx1n3j + h2 1.00e+05 2.50 -1912. ! Rate rule for secondary Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cychexene + h = cyhx1n4j + h2 2.60e+06 2.4 4471. ! EJS july 07: 2o H atom abs by h as per JPCA mch [Table 5 v110: 114-131 2006] !cychexene + h = cyhx1n4j + h2 2.30e+06 2.49 4124. ! Rate rule for regular secondary H ! Curran et al ic8 C&F 129:253–280 (2002), degen = 4 cychexene + ch3 = cyhx1n3j + ch4 3.18e+12 0. 6931. ! EJS july 07 Used SEC rate rule from Allylic H ! Heyberger et al. Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) ! cychexene + ch3 = cyhx1n3j + ch4 2.00e-01 3.50 4046.1 ! WJP: Used primary rate rule from Allylic H ! Heyberger et al. Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cychexene + ch3 = cyhx1n4j + ch4 3.02e+0 3.46 5481. ! EJS july 07: 2o H atom abs by ch3 as per JPCA mch [Table 5 v110: 114-131 2006] ! cychexene + ch3 = cyhx1n4j + ch4 1.08e+05 2.26 7287 ! Rate rule for regular secondary H ! Curran et al ic8 C&F 129:253–280 (2002), degen = 4 cychexene + o = cyhx1n3j + oh 1.592e+11 0.7 3107.07 ! Rate rule for secondary Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cychexene + o = cyhx1n4j + oh 1.1e+06 2.45 2830. ! EJS july 07: 2o H atom abs by o as per JPCA mch [Table 5 v110: 114-131 2006] ! cychexene + o = cyhx1n4j + oh 1.91e+05 2.71 2106. ! Rate rule for regular secondary H ! Curran et al ic8 C&F 129:253–280 (2002), degen = 4 cychexene + oh = cyhx1n3j + h2o 6.34e+06 2.0 -1434. ! Rate rule for secondary Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cychexene + oh = cyhx1n4j + h2o 9.36e+7 1.61 -35. ! EJS july 07: 2o H atom abs by oh as per JPCA mch [Table 5 v110: 114-131 2006] ! cychexene + oh = cyhx1n4j + h2o 3.60e+06 2.0 -1133. ! Rate rule for regular secondary H ! Curran et al ic8 C&F 129:253–280 (2002), degen = 4 cychexene + ho2 = cyhx1n3j + h2o2 1.36e+04 2.50 10113.8 ! Rate rule for secondary allylic H ! Scott & Walker C&F 129:365–377 (2002) ! Estimate based on ethylbenzene+ho2 cychexene + ho2 = cyhx1n4j + h2o2 1.93e+04 2.6 13910. ! EJS july 07: 2o H atom abs by oh as per JPCA mch [Table 5 v110: 114-131 2006] ! cychexene + ho2 = cyhx1n4j + h2o2 2.24e+13 0. 17686. ! Rate rule for regular secondary H ! Curran et al ic8 C&F 129:253–280 (2002), degen = 4 cychexene + c2h5 = cyhx1n3j + c2h6 3.18e+12 0. 6931. ! Rate rule for sec Allylic H abs by ch3. Assuming c2h5 is same ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cychexene + c2h5 = cyhx1n4j + c2h6 3.02e+0 3.46 5481. ! EJS july 07: 2o H atom abs by ch3 (assuming same) as per JPCA mch [Table 5 v110: 114-131 2006] cychexene + o2 = cyhx1n3j + ho2 1.24e+9 1.301 38339. ! 4/3 of isobut+o2 (Chen&Boz JPC A 2000,104,p9715). ! Ea reduced by 2.6 kcal (difference between allylic primary and allylic secondary, cychexene + o2 = cyhx1n4j + ho2 4.0e+13 0. 49640. ! EJS july 07: 2o H atom abs by o2 as per JPCA mch [Table 5 v110: 114-131 2006] ! ! EJS july 07 Additonal path added: H abstraction from ene radical to give diene ! cyhx1n3j + h = cyhx13ene + h2 1.30E+06 2.4 4471. ! EJS july 07: 2o H atom abs by h as per JPCA mch [Table 5 v110: 114-131 2006] cyhx1n4j + h = cyhx13ene + h2 5.02E+04 2.5 -1912. ! Heyberger et al., Oxidation of Small Alkenes IJCK 34:666-677 (2002) cyhx1n4j + h = cyhx14ene + h2 1.30E+06 2.4 4471. ! EJS july 07: 2o H atom abs by h as per JPCA mch [Table 5 v110: 114-131 2006] ! cyhx1n3j + oh = cyhx13ene + h2o 4.68E+07 1.61 -35. ! EJS july 07: 2o H atom abs by oh as per JPCA mch [Table 5 v110: 114-131 2006] cyhx1n4j + oh = cyhx13ene + h2o 3.17E+06 2. -1434. ! Heyberger et al., Oxidation of Small Alkenes IJCK 34:666-677 (2002) cyhx1n4j + oh = cyhx14ene + h2o 4.68E+07 1.61 -35. ! EJS july 07: 2o H atom abs by oh as per JPCA mch [Table 5 v110: 114-131 2006] ! ! Decomposition routes of above formed radicals hx13en6j = cyhx1n3j 1.00e+08 0.86 5900. ! Beta route leading to ring opening ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition. c2h4 + c4h5-n = hx13en6j 2.00e+11 0.0 2010.0 ! Addition of c2h3 (vinylic type rad) to c of c=c ! Analogy with c2h4+c2h3 from Weissman and Benson IJCK (1989), ! Benson says Ea is lower limit ! Reaction of 'ene' radical with o2 to give diene + ho2 cyhx1n3j + o2 = cyhx13ene + ho2 2E+13 0. 49640. ! mch -hjc latest recommnendation - from orme paper (see RC 2) cyhx1n4j + o2 = cyhx13ene + ho2 6.20E+08 1.301 38339. ! 2/3 of isobut+o2 (Chen&Boz JPC A 2000,104,p9715). Ea reduced by 2.6 kcal (difference between allylic primary and allylic secondary, cyhx1n4j + o2 = cyhx14ene + ho2 2E+13 0. 49640. ! mch -hjc latest recommnendation - from orme paper (see RC 2) ! cyhx1n3j + o2 = cyhx13ene + ho2 2.1e+9 0. 0. ! Baldwin and Walker 'elementary rxns in the ox. of alkenes' ! Proc Comb. Inst 18 (1981) ! cyhx1n3j + o2 = cyhx13ene + ho2 2.06e+4 2.19 17590. ! Bozzelli and Lee ! Proc Comb. Inst 30 1015-1022 (2005) - note: rate for p = 1 atm ! Reaction of resonantly stabilized cyhx1n3j with ho2 ! RC 11: R + HO2 = RO + OH cyhx1n3j + ho2 = cyhx1n3oj + oh 7.00e+12 0. -1000. ! C3_31 mech Curran et al. 2004 ! Curran et al ic8 C&F 129:253–280 (2002) ! Reaction Type 11: R + R'O2 = RO R'O ! hxen6al1j = cyhx1n3oj 1.00e+08 0.86 5900. ! Rxn already included in mech ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition. ! Ring opening step. hx2enal6j = cyhx1n3oj 1.00e+08 0.86 5900. ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition. ! Ring opening step. c2h4 + sc3h5co = hx2enal6j 1.32e+4 2.48 6130. ! Addition of "c2h5" type radical to c of c=c ! Analogy with c2h4 + c2h5 = pc4h9, Table 3 from H.J. Curran ! Int J Chem Kinet 38:250–275, (2006) ! bt2n4*o1j = sc3h5co ..... mch_ver1u.mech ! co + c3h5-s = bt2n4*o1j 3.39e+8 0.0 2490. ! Addition of vinyl radical to c of co (CarbonMonoxide) ! Analogy with the rxn ch2o + c2h3 = ch2=chch2o ! From NIST database, Radom et al ! Can J. Chem 81: 431-442 (2003) ! Beta scission of h to form diene ! Rules from HJC Table 3 IJCK 38: 250–275 (2006). Allylic Ea reduced by 1000 cal cyhx13ene + h = cyhx1n3j 1.25E+12 0.51 2620. cyhx13ene + h = cyhx1n4j 1.25E+12 0.51 1620. cyhx14ene + h = cyhx1n4j 1.25E+12 0.51 2620. ! ! cyhx13ene + h = cyhx1n3j 1.25e+12 0.51 1500. ! Addition of h atom across internal c of c=c ! 4oct06 A factor times 2 to account for degeneracy ! Ea reduced from 2620 to 1500 cal (allylic rad + Ea should be less) ! Table 3 Int J Chem Kinet 38: 250–275 (2006) cyhx13ene = c6h6 + h2 4.00e+12 0. 57400. ! Molecular elimination from the above formed diene ! Tsang IJCK 20 (1978) Thermal Stability of Cyclohexane and 1-Hexene cyhx13n5j + h = cyhx13ene 1.0e+14 0. 0. ! Addition of h to radical site of cyhx13n5j ! consider as a rad-rad recombination ! Tsang, W., Propene, J Phys. Chem. Ref. Data, 20, p. 221-273 (1991) c2h2 + c4h5-n = cyhx13n5j 3.16e+11 0. 6000. ! Addition of c2h3 (vinylic type rad) to c c2h2 (ethyne) ! c2h2+c2h3 = c4h5 from Benson, IJCK (1989) hx14en6j = cyhx1n4j 1.00e+08 0.86 5900. ! Matheu et al. Table 1 IJCK 35: 95–119 (2003) for 1,6 endo addition. ! Ring opening step. c4h6 + c2h3 = hx14en6j 1.48e+12 -0.17 -3240. ! Addition of c2h3 (vinyl rad) to c of c=c in butadiene ! Westmoreland & Dean J. Phys. Chem. 93 (1989) ! CH2=CHCH=CH2 + C2H3 = Adduct ! Beta scission of h to form diene - 2 forms, depending on the h ! cyhx13ene + h = cyhx1n4j 1.25e+12 0.51 2620. ! Addition of h atom across internal c of c=c ! 6.25e+11 * 2 since d = 2 = use 1.25e+12 ! Table 3 Int J Chem Kinet 38: 250–275 (2006) ! cyhx14ene + h = cyhx1n4j 2.5e+12 0.51 2620. ! Addition of h atom across internal c of c=c ! 3.25e+11 *4 since d = 4, = use 2.5e+12 ! Table 3 Int J Chem Kinet 38: 250–275 (2006) ! Reaction of the formed dienes with various radicals. ! EJS july 07 Reactions of chx-dienes - h abstraction cyhx13ene + h = cyhx13n5j + h2 1.00e+05 2.50 -1912. ! Rate rule for secondary Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cyhx14ene + h = cyhx14n3j + h2 1.00e+05 2.50 -1912. ! Rate rule for secondary Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cyhx13ene + o = cyhx13n5j + oh 1.592e+11 0.7 3107.07 ! Rate rule for secondary Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cyhx14ene + o = cyhx14n3j + oh 1.592e+11 0.7 3107.07 ! Rate rule for secondary Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cyhx13ene + oh = cyhx13n5j + h2o 6.34e+06 2.0 -1434.0 ! Rate rule for secondary Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cyhx14ene + oh = cyhx14n3j + h2o 6.34e+06 2.0 -1434.0 ! Rate rule for secondary Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cyhx13ene + ch3 = cyhx13n5j + ch4 3.18E+12 0. 6931. ! EJS july 07 Used SEC rate rule from Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) ! cyhx13ene + ch3 = cyhx13n5j + ch4 2.00e-01 3.5 4046.1 ! WJP: Used primary rate rule from Allylic H, ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cyhx14ene + ch3 = cyhx14n3j + ch4 3.18E+12 0. 6931. ! EJS july 07 Used SEC rate rule from Allylic H ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) ! cyhx14ene + ch3 = cyhx14n3j + ch4 2.00e-01 3.5 4046.1 ! WJP: Used primary rate rule from Allylic H, ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) cyhx13ene + ho2 = cyhx13n5j + h2o2 1.36e+04 2.50 10113.8 ! Rate rule for seconary allylic H ! Scott & Walker,C&F 129:365–377 (2002) ! Estimated based on ethylbenzene+ho2 cyhx14ene + ho2 = cyhx14n3j + h2o2 1.36e+04 2.50 10113.8 ! Rate rule for seconary allylic H ! Scott & Walker,C&F 129:365–377 (2002) ! Estimated based on ethylbenzene+ho2 cyhx13ene + c2h5 = cyhx13n5j + c2h6 3.18E+12 0. 6931. ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) ! assumed same as abstraction by ch3 cyhx14ene + c2h5 = cyhx14n3j + c2h6 3.18E+12 0. 6931. ! Heyberger et al., Oxidation of Small Alkenes ! IJCK 34:666-677 (2002) ! assumed same as abstraction by ch3 cyhx13ene + o2 = cyhx13n5j + ho2 1.24E+09 1.301 38339. ! 4/3 of isobut+o2 (Chen&Boz JPC A 2000,104,p9715). ! Ea reduced by 2.6 kcal (difference between allylic primary and allylic secondary, cyhx14ene + o2 = cyhx14n3j + ho2 1.24E+09 1.301 38339. ! 4/3 of isobut+o2 (Chen&Boz JPC A 2000,104,p9715). ! Ea reduced by 2.6 kcal (difference between allylic primary and allylic secondary, ! Decomp of radicals formed from above step c6h6 + h = cyhx13n5j 1.25E+12 0.51 1620. ! Addition of h atom across internal c of c=c ! hjc ijck 2006 table 3 Ea - 1000 cal for allylic H ! c6h6 + h = cyhx13n5j 5.36e+11 -0.329 -6000. ! CVN determined rate ! Taken from MCH mech cyhx13n5j + ho2 = co + oh + pent13n1j 7.00e+12 0. -1000. ! Curran et al ic8 C&F 129:253–280 (2002) ! Reaction Type 11: R + R'O2 = RO R'O c2h2 + c3h5-s = pent13n1j 3.16e+11 0. 6000. ! Addition of vinylic type rad to c c2h2 (ethyne) ! c2h2+c2h3 = c4h5 from Benson, IJCK (1989) cyhx14n3j = cyhx13n5j 3.80e+10 0.67 38700. ! 1,3 H Shift - radical site just changing location around the ring. ! Matheu, Green & Grenda, Table 2 35: 95–119, IJCK (2003) end