!W. J. Pitz, C. V. Naik, T. Ní Mhaoldúin, C. K. Westbrook, H. J. Curran, J. P. Orme, and J. M. Simmie, !“Modeling and Experimental Investigation of Methylcyclohexane Ignition in a Rapid Compression Machine”, ! Proc. Combust. Inst., Volume 31, pp. 267–275, 2007. !LLNL-MI-407571 ! MCH ver v1u2, 5-9-2006 WJP: Corrected comments. ! MCH ver v1u, 4-24-2006 WJP: Doubled rate mche+h=mchr2 (h can add to either side of double bond to make mchr2). ! MCH ver v1t, 4-24-2006 WJP: Eliminated duplicate mche+h=mchr3, mche + h = mchr2 rxns. ! MCH ver v1s, 4-10-2006, WJP: Added comments ! MCH ver v1r, 3-16-2006, WJP: removed unused species: x2c5h95, x1c5h95, x1c5h94, mchj2q4ene, c7h11j46*o, ic5h6oh, c*cjc*c ! Lumped all methylcyclohexene isomers into mche (High temperature mechanism had these isomers, low temperature ! mechanism has lumped species mche. The methylcyclohexene isomers in the high temperature mechanism were not being consumed. !MCH mech v1p, WJP 11/9/2005: Corrected typo in A factor of mch2q3qj = mch2o3q+oh (was 6.2e11 instead of 6.2e10) !MCH mech v1o, WJP 11/9/2005: Corrected typo in Ea of mch2oo = mch2qj3 (was 2750 instead of 27500)and in A-factor ! of mch3oo = mch3qj2 (4.5e11 instead of 2. e11). !MCH mech v1n, WJP 11/9/2005: Used Handford-Styring and Walker based ! cyclohexylperoxy isomerization rates for 2nd o2qooh isomerizations too. !MCH mech v1m, WJP 11/8/2005: Used Handford-Styring and Walker based ! cyclohexylperoxy isomerization rates. !MCH mech v1l, WJP 9/29/2005 ! Notes added on rxns and species ! Reduced QOOH beta scission paths to c7ene-one by a factor of 2 in order to speed up low ! temperature chemistry to get better agreement with RCM experiments. !MCH mech v1k, WJP 9/27/2005 ! Added 3 missing QOOH beta scission paths to c7ene-one (mch2qj6, mch2qx and mch1qj3 QOOHs) !MCH mech v1i, WJP 9/2005 ! corrected rate of mch2oo=mch2qj5 (still using old rate, changed to Gulati-Walker based rules) !MCH mech v1h, WJP 9/7/2005 ! added comment text !MCH mech v1g, WJP 9/7/2005 ! Continued adding ro2 isomer rates form Gulati and Walker 1989. ! Got rid tabs and replaced them with spaces. Added period to interger numbers to make ! them floating point. Added a lot of comments. !MCH mech v1f, WJP 9/1/2005 ! Continued adding ro2 isomer form Gulati and Walker 1989. ! got rid of a lot of tabs. Replaces with spaces. Added decimal point to ! interger numbers. ! MCH mech v1e, WJP 9/1/2005 ! Continued adding ro2 isomer form Gulati and Walker 1989. !MCH mech v1d, WJP 7/22/2005 ! Used ic8 Curran et al. C&F ro2 isomerization rates and adjust the Ea's ! according to Gulati and Walker 1989. ! added some comments !MCH mech v1c, WJP 7/18/2005 ! added some comments !MCH mech v1b2, WJP 7/18/2005 ! Reduce a-factor of mchr+o2=mche+ho2 by a factor of 100. This will bring the rate const at 800-1000K ! to be about 10 times lower than c3h7+o2=c3h6+ho2 from CST84, Pitz and Westbrook ! and about 10% of the mche production at 800K. !MCH mech v1a, WJP 7/5/2005 ! took surrogage mech v.9 and deleted uneeded species in order to model MCH rapid compression machine ! experiments. Removed all C7 and C8 species from the iso-octane and n-heptane mechanisms ! surrogate mech v.9 ! Naik, C., Pitz, W. J., Curran, H. J., Orme, J., and Westbrook, C.K., 2005. !4/9/05 v9: Added reactions from Andrae et al. Comb. Flame 140 (2005) 267-286 ! Corrected all A-factors for abstraction from ic8h18 !12/25/04 v8: Updated low T MCH kinetics from lowTmch_v3.mech !12/20/04 d: MCH high T mech updated from mch_highT_v4.mech only for MCH related rxn (not H2/O2 mech) ! surrogate_ver7b.mech ! 8/23/04 Changed A-factor for ring opening for mchoj to k=2.16E+07 T^0.86 e^-1.010E+04 kcal based on Matheu ref and Curran ref. !8/16/04 Thermo updated for low T MCH chemistry 'Surrogate_Ver4.therm' !8/16/04 Reactions for low T chemistry of MCH ! !7/26/04 Reactions added : ! Additional RO2+RH reactions ! Additional RO2+RO2 reactions ! C*CC*CC abstraction reactions !7/23/04 included c2h5o2+c2h5o2 = c2h5o+c2h5o+o2 2.49E+12 -0.5072 1098. !CVN ! c2h5o2+c2h5o2 = c2h5oh+ch3cho+o2 2.12E+11 -0.7785 -959. !CVN ! ch3o2+c2h5o2 = ch3o+c2h5o+o2 1.400E+16 -1.61 1.860E+03 !generic prf mech !Rate constant changed from generc to c2h5o2+ho2 = c2h5o2h+o2 1.63E+11 0.0 -8314. !97ATK/BAU !Rate constant changed from generc to ch3o2+ho2 = ch3o2h+o2 2.47E+11 0.0 -6568. !94BAU/CO !7/23/04 Removed duplicate from mch mech: c2h5+ho2 = ch3+ch2o+oh 2.400e+13 0.000 0.00 !86tsa/ham ! nc3h7+ho2 = c2h5+oh+ch2o ! c4h7+ho2 = ch2o+oh+c3h5-a ! ic3h7+ho2 = ch3cho+ch3+oh !Version 2 !7/16/04 Removed the reverse rate which is written as rev / 0.000E+00 0.00 0.000E+00 / - this could cause singularities !7/16/04 CVN added species c4h7c2h3, c5h9c2h3, (ic5h7)2, ic5h6oh, ic5h6oj, c*cjc*c, ebz !7/16/04 Additional reactions of important radicals: ic5h7, c6h5oj, c*ccjc*o, tc4h9 and c5h9(allylic) ! !7/14/04 Replace the name c*ccjc*o (toluene mech) to c2h3chcho, but use the thermo from toluene mech !7/14/04 ro2+ho2 rate coefficient updated from 1.750E+10 0.00 -3.275E+03 to 1.750E+11 0.00 -1.711E+03 ! for the species ch3o2, c2h5o2, ch3co3, nc3h7o2, ic3h7o2, ic4h9o2, tc4h9o2, sc4h9o2 ! pc4h9o2, ac5h11o2, bc5h11o2, cc5h11o2, dc5h11o2, c5h11o2-1 ! c5h11o2-2, c5h11o2-3, neoc5h11o2, ac6h13o2, bc6h13o2, cc6h13o2, dc6h13o2, ec6h13o2 ! fc6h13o2, gc6h13o2, hc6h13o2, xc7h15o2, yc7h15o2, zc7h15o2 ! nc7h15o2, oc7h15o2, pc7h15o2, qc7h15o2, ac8h17o2, bc8h17o2, cc8h17o2, dc8h17o2 ! c6h13o2-1, c6h13o2-2, c6h13o2-3, c7h15o2-1, c7h15o2-2, c7h15o2-3, c7h15o2-4, !7/13/04 Removed some b-scission rxns from MCH part that includes c3h4 as wrong products ! c3h4-a + ic4h7 = x15c7h113 4.86e05 1.8 5580 !prim allyl rad add to ext c=c ! c3h4-a + c4h7 = x16c7h113 4.86e05 1.8 5580 !c rad add to ext c=c ! c3h4-a + c3h5-a = x15c6h93 4.86e05 1.8 5580 !prim allyl rad add to ext c=c ! !Vers 1 !7/9/04 Removed species which did not have any rxn ! From PRF mech : o2c2h4o2h, ch2o2hcho, o2hc4h7cho, ch3choohcoch3, ic3h6chco, ! ac3h5chcho, ic8h14, ! From Toluene mech: ntsobenz, naphj, dicpden, indj, cpch2j, ! c#ccc, ic3h6oh, h2cjooh, cyc5odej, ptd2ooj, lc4o2jc*c, c6h3jo2, ! ojchdone, jc*cco2j !7/02/04 Combined MCH(ver.Jul1) mechanism and commented any duplicate rxns !PRF_2b !6/17/04: From tolune mech: corrected right hand side, missing + sign: ! c4h8oh-1o2 = c4h8oh-1o2 1.829E+18 0.15 4.747E+04 ! rev / 2.000E+12 0.00 0.000E+00 / !----- As in the PRF mechanism pfr_2b.mech ----- ! Curran, H. J., Pitz, W. J., and Westbrook, C. K., 2002 ! Reaction rate rules in this mechanism are based on the rules listed in: !Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. !"A Comprehensive Modeling Study of iso-Octane Oxidation" !Combustion and Flame, volume 129, pp. 253-280 (2002). ! The iso-octane portion of this mechanism are from the above paper. ! Version notes: ! prf_2b: 5/6/2004: Reduced the goggle numbers in Troe fits to 1.0e15 so that ! Collaboratory for Multiscale Sciences (CMCS) JAVA parsers can handle the numbers ! without having to use double precision. Rxns with google numbers: ! h+o2(+m) = ho2(+m) 1.475E+12 0.60 0.000E+00 ! troe/5.0000E-01 1.0000E-30 1.0000E+30 1.00E+100/ ! ch3oh(+m) = ch2oh+h(+m) 2.690E+16 -0.08 9.894E+04 ! troe/ 0.773 693. 5333. 1.00E+100/ ! ch3oh(+m) = ch3+oh(+m) 1.900E+16 0.00 9.173E+04 ! troe/0.414 279. 5459. 1.00E+100/ !prf_2 mechanism ! elements h c o n ar end ! species h h2 o o2 oh h2o n2 co hco co2 ch3 ch4 ho2 h2o2 ch2o ch3o c2h6 c2h4 c2h5 ch2 ch c2h c2h2 c2h3 ch3oh ch2oh ch2co hcco c2h5oh pc2h4oh sc2h4oh ch3co ch2cho ch3cho c3h4-a c3h4-p c3h6 c4h6 nc3h7 ic3h7 c3h8 ic4h7 ic4h8 c4h7 c4h8-2 c4h8-1 sc4h9 pc4h9 tc4h9 ic4h9 ic4h10 c4h10 ch3coch3 ch3coch2 c2h5cho c2h5co c2h5o ch3o2 c2h5o2 ch3o2h c2h5o2h c2h3o1-2 ch3co2 c2h4o1-2 c2h4o2h o2c2h4oh ch3co3 ch3co3h c2h3co c2h3cho c3h5o c3h6ooh1-2 c3h6ooh1-3 c3h6ooh2-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 nc3h7o ic3h7o nc3h7o2h ic3h7o2h nc3h7o2 ic3h7o2 c3h6o1-3 ic4h8o ic4h8oh io2c4h8oh ic4h7o c4h7o c4h8oh-1 c4h8oh-2 c4h8oh-1o2 c4h8oh-2o2 c4h8ooh1-2o2 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-1o2 c4h8ooh2-3o2 c4h8ooh2-4o2 tc4h8ooh-io2 ic4h8ooh-io2 ic4h8ooh-to2 c4h8ooh1-2 c4h8ooh1-3 c4h8ooh1-4 c4h8ooh2-1 c4h8ooh2-3 c4h8ooh2-4 ic4h8o2h-i ic4h8o2h-t tc4h8o2h-i c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 cc4h8o pc4h9o sc4h9o ic4h9o tc4h9o pc4h9o2h sc4h9o2h ic4h9o2h tc4h9o2h tc4h9o2 ic4h9o2 sc4h9o2 pc4h9o2 ch3coch2o2 ch3coch2o2h ch3coch2o c3h5-a c3h5-s c3h5-t c3h3 c3h2 c3h6o1-2 ho2cho o2cho ocho ch2(s) c3ket12 c3ket13 c3ket21 nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 ic4ketii ic4ketit !C5 species c5h9 c5h10-1 c5h10-2 ic5h12 ac5h11 bc5h11 cc5h11 dc5h11 ac5h10 bc5h10 cc5h10 ic5h9 nc5h12 c5h11-1 c5h11-2 c5h11-3 neoc5h12 neoc5h11 neoc5ketox neoc5kejol ac5h11o2 bc5h11o2 cc5h11o2 dc5h11o2 ac5h11o2h bc5h11o2h cc5h11o2h dc5h11o2h ac5h11o bc5h11o cc5h11o dc5h11o ac5h10ooh-a ac5h10ooh-b ac5h10ooh-c ac5h10ooh-d bc5h10ooh-a bc5h10ooh-c bc5h10ooh-d cc5h10ooh-a cc5h10ooh-b cc5h10ooh-d dc5h10ooh-a dc5h10ooh-b dc5h10ooh-c ac5h10ooh-ao2 ac5h10ooh-bo2 ac5h10ooh-co2 ac5h10ooh-do2 bc5h10ooh-ao2 bc5h10ooh-co2 bc5h10ooh-do2 cc5h10ooh-ao2 cc5h10ooh-bo2 cc5h10ooh-do2 dc5h10ooh-ao2 dc5h10ooh-bo2 dc5h10ooh-co2 a-ac5h10o a-bc5h10o a-cc5h10o a-dc5h10o b-cc5h10o b-dc5h10o c-dc5h10o c5h11o2-1 c5h11o2-2 c5h11o2-3 c5h11o2h-1 c5h11o2h-2 c5h11o2h-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 c5h10ooh1-2o2 c5h10ooh1-3o2 c5h10ooh1-4o2 c5h10ooh1-5o2 c5h10ooh2-1o2 c5h10ooh2-3o2 c5h10ooh2-4o2 c5h10ooh2-5o2 c5h10ooh3-1o2 c5h10ooh3-2o2 c5h10o1-2 c5h10o1-3 c5h10o1-4 c5h10o1-5 c5h10o2-3 c5h10o2-4 neoc5h11o2 neoc5h11o2h neoc5h11o neoc5h10ooh neoc5h10ooh-o2 neo-c5h10o neoc5ket nc5ket12 nc5ket13 nc5ket14 nc5ket15 nc5ket21 nc5ket23 nc5ket24 nc5ket25 nc5ket31 nc5ket32 ic5ketaa ic5ketab ic5ketac ic5ketad ic5ketca ic5ketcb ic5ketcd ic5ketda ic5ketdb ic5ketdc ! ic4h7-i1 c3h6oh hoc3h6o2 ic4h7ooh ic3h5cho tc3h6ocho tc3h6cho ic3h7cho ic4h7oh ic3h6co ic4h6oh ic3h5co ic3h7co tc3h6o2cho tc3h6o2hco ic3h5o2hcho tc3h6ohcho tc3h6oh ic3h5oh tc4h8cho o2c4h8cho o2hc4h8co c3h5oh ch2cch2oh nc3h7cho nc3h7co ch2ch2coch3 c2h5coch2 c2h5coch3 ch2choohcoch3 ch3choococh3 ch3chcoch3 c2h3coch3 ch3chco ch2ch2cho c3h6cho-3 c3h6cho-2 c2h5chco ic3h5coch3 ic3h5coch2 ac3h4coch3 sc3h5coch2 ch3chocho ch3chcho sc3h5cho sc3h5co ic3h6cho c3h6cho-1 c2h5coc2h5 c2h5coc2h4p c2h5coc2h4s c2h5coc2h3 pc2h4coc2h3 sc2h4coc2h3 ic3h6chcho 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 hoch2o hocho ac3h5co c2h3chcho c4h8cho-1 c4h8cho-2 c4h8cho-3 c4h8cho-4 neoc5h9q2 neoc5h9q2-n ic4h6q2-ii 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 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 ac3h5ooh neoc6h11-h cc6h11o-b ic4h7oh-i1 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 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 c4h71-4 !Add c7 olefins from MCH back in: c7h13 c7h14-1 c7h14-2 ar !------------- Toluene species -------------------------- ! species from c6h5+o2 c6h5o2 yoc6jdo rodc6jdo o*cc*ccj*o bicpd c6jyoo ! from NJIT toluene/benzene mech c6h5ch3 c6h6 cy13pd c6h5oh c6h5cho phch2oh cy13pd5j c6h5oj c*cc#c cyc5h8 ch2cy24pd cyc6h7 cpdjch3 ind naph styr dicypd cyc5h4ch3 cyc5h9 c6h5 bicpdj c#ccj c*cc*cj c*cc*ccj linc6h7 c*cc*cc ch3cy24pd cyc5h7_1 c*ccjc*c cpdc*c c*c*cc chdko chdjko cypdone ch3oco hcocj*o cyc5h5oj cyc5h5oh cyc5h4oh o*cjc*cc*c cc*ccjo cj*c*o cj*cc*o o*choj hcohco cpdooh c*occjc*o dhco2j c*ocjoh cpdjone c*cc*c*o cj*cc*c*o c*cccj*o o*cc*cc*cj c*occcjc*o c*occ*cj o*cjc*ccc*o c*occcj*o c*occc*o c*ocjc*o c*occ*o c*ccco2j o*cc*cc*o cyc4h5o21 o*cc*ccjc*o c*oc*ccj c5h5o1_1 !for toluene phch2ooj c6h5ch2j phch2oj c6h5cjo phch2ooh !Other soot precursor species: fulvene fulvenyl c*cc(c#c)*c ! !----------------- MCH species ----------------------- c h2cc hccoh c2o cc3h4 c4h2 h2c4o n-c4h3 i-c4h3 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 x13cychex x14cychex x125c6h8 cycc6h91 x13c6h96 x14c6h96 x15c6h93 cycc6h92 x15c6h10 cychexene x3c6h1016 x2c6h1016 x13c6h10 cychexrad x136c7h10 x135c7h10 gkmc7h10 gikc7h10 acec7h10 x16c7h113 x16c7h114 x15c7h113 x15c7h114 x15c7h117 aec7h11g aec7h11c aec7h11d gkc7h11m gkc7h11i gkc7h11j x16c7h12 x15c7h12 aec7h12 gkc7h12 metcychex ! lump methyl cyclcohexene species into mche: !mch1ene mch2ene mch3ene 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 c7h14gl !Diradical c7h14af !Diradical c7h1416 !Diradical c4h814 !Diradical 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 ! species to calculate gamma scission of mch2qj4: ! mchj2q4ene !Lumped species mche mchyo23 mcho mchyo24 mchyo25 ! mchyo24 includes mchyo13, mchyo35 ! mchyo14 (written as mchyo25 to avoid additional reactions) ! (mche is a lumped species representing the 3 isomers of methyl cyclohexene) ! (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 chxyco-2 c6h11cho1 chxdo !Alkyl radical with carboxyl group: ccoccccc. cc.ccccco ic6h12cho5 ic6h12cho2 ic6h12cho3 ic6h12cho4 ! mchje mchde mchjde c*ccc*cc.c cc.c*cccco !species for 2nd o2 addition mch2q3qj mch2o3q mch2o3oj mch2o3o mch2q1qj mch2o1q mch2o1oj chx1o2o mch2qxqj mch2oxq mch2oxoj chx1o2j 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 chxo12 ! 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 c*cc*cj to avoid extra species, so remove this species from list: ! c*cjc*c ebz ! end reactions cal/mole ch3+h(+m) = ch4(+m) 2.138e+15 -0.40 0.000E+00 ! rev / 1.054E+21 -1.40 1.079E+05 / low / 3.310E+30 -4.00 2108. / troe/0.0 1.E-15 1.E-15 40./ h2/2/ h2o/5/ co/2/ co2/3/ ch4+h = ch3+h2 1.727E+04 3.00 8.224E+03 rev / 6.610E+02 3.00 7.744E+03 / ch4+oh = ch3+h2o 1.930E+05 2.40 2.106E+03 rev / 4.820E+02 2.90 1.486E+04 / ch4+o = ch3+oh 2.130E+06 2.21 6.480E+03 rev / 3.557E+04 2.21 3.920E+03 / c2h6+ch3 = c2h5+ch4 1.510E-07 6.00 6.047E+03 rev / 9.649E-10 6.56 1.022E+04 / hco+oh = co+h2o 1.020E+14 0.00 0.000E+00 rev / 2.896E+15 0.00 1.052E+05 / co+oh = co2+h 1.400E+05 1.95 -1.347E+03 rev / 1.568E+07 1.95 2.099E+04 / h+o2 = o+oh 1.970E+14 0.00 1.654E+04 rev / 1.555E+13 0.00 4.250E+02 / o+h2 = h+oh 5.080E+04 2.67 6.292E+03 rev / 2.231E+04 2.67 4.197E+03 / o+h2o = oh+oh 2.970E+06 2.02 1.340E+04 rev / 3.013E+05 2.02 -3.850E+03 / oh+h2 = h+h2o 2.160E+08 1.51 3.430E+03 rev / 9.352E+08 1.51 1.858E+04 / hco+m = h+co+m 1.860E+17 -1.00 1.700E+04 rev / 6.467E+13 0.00 -4.420E+02 / h2o2+oh = h2o+ho2 1.000E+12 0.00 0.000E+00 rev / 1.685E+11 0.33 3.146E+04 / DUPLICATE c2h4+o = ch3+hco 1.020E+07 1.88 1.790E+02 rev / 2.851E+08 1.05 3.177E+04 / h+c2h4(+m) = c2h5(+m) 1.081E+12 0.45 1.822E+03 ! rev / 3.587E+14 -0.34 3.957E+04 / low / 1.112E+34 -5.00 4.448E+03 / troe/1.0 1.000E-15 9.500E+01 2.000E+02/ h2/2/ h2o/5/ co/2/ co2/3/ ch3oh(+m) = ch3+oh(+m) 1.900E+16 0.00 9.173E+04 ! rev / 9.181E+10 1.00 7.450E+02 / low / 2.95E+44 -7.35 9.546E+04 / troe/0.414 279. 5459. 1.00E+15/ h2/2/ h2o/16/ co/2/ co2/3/ c2h6+h = c2h5+h2 5.540E+02 3.50 5.167E+03 rev / 1.355E-01 4.06 8.857E+03 / ch3oh+ho2 = ch2oh+h2o2 3.980E+13 0.00 1.940E+04 rev / 3.130E+15 -0.90 1.075E+04 / c2h5+o2 = c2h4+ho2 1.220E+30 -5.76 1.010E+04 rev / 1.259E+30 -5.63 2.231E+04 / c2h6+oh = c2h5+h2o 5.125E+06 2.06 8.550E+02 rev / 1.010E+07 2.06 2.298E+04 / c2h6+o = c2h5+oh 1.130E+14 0.00 7.850E+03 rev / 2.080E+13 0.00 1.272E+04 / ch3+ho2 = ch3o+oh 1.100E+13 0.00 0.000E+00 rev / 4.780E+14 -0.35 2.455E+04 / co+ho2 = co2+oh 3.010E+13 0.00 2.300E+04 rev / 6.435E+15 -0.33 8.461E+04 / ch3+ch3(+m) = c2h6(+m) 9.214E+16 -1.17 6.358E+02 ! rev / 4.709E+21 -1.70 8.741E+04 / low / 1.135E+36 -5.246 1.705E+03 / troe/0.405 1120. 69.6 1.e+15/ h2/2/ h2o/5/ co/2/ co2/3/ h2o+m = h+oh+m 1.837E+27 -3.00 1.226E+05 rev/ 2.250E+22 -2.00 0.000E+00 / h2/2.5/ h2o/12/ co/1.9/ co2/3.8/ h+o2(+m) = ho2(+m) 1.475E+12 0.60 0.000E+00 ! rev/ 5.053E+14 -0.07 4.996E+04 / low/ 3.500E+16 -0.41 -1.1160E+03 / troe/5.0000E-01 1.0000E-30 1.0000E+30 1.00E+15/ h2/2.5/ h2o/12/ co/1.9/ co2/3.8/ co+o(+m) = co2(+m) 1.800E+10 0.00 2.384E+03 ! rev/ 1.670E+16 -1.00 1.301E+05 / low/ 1.350E+24 -2.788 4191. / h2/2.5/ h2o/12/ co/1.9/ co2/3.8/ co+o2 = co2+o 1.068E-15 7.13 1.332E+04 rev / 9.444E-15 7.13 1.954E+04 / hco+h = co+h2 7.340E+13 0.00 0.000E+00 rev / 4.813E+14 0.00 9.000E+04 / hco+o = co+oh 3.020E+13 0.00 0.000E+00 rev / 8.697E+13 0.00 8.790E+04 / ch2o+m = hco+h+m 6.283E+29 -3.57 9.320E+04 rev / 2.660E+24 -2.57 4.270E+02 / ch2o+oh = hco+h2o 3.430E+09 1.18 -4.470E+02 rev / 1.186E+09 1.18 2.938E+04 / ch2o+h = hco+h2 9.334E+08 1.50 2.976E+03 rev / 7.453E+07 1.50 1.765E+04 / ch2o+o = hco+oh 4.160E+11 0.57 2.762E+03 rev / 1.459E+10 0.57 1.534E+04 / ch3+oh = ch2o+h2 2.250E+13 0.00 4.300E+03 rev / 6.756E+14 0.00 7.603E+04 / ch3+o = ch2o+h 8.000E+13 0.00 0.000E+00 rev / 1.055E+15 0.00 6.963E+04 / ch3+o2 = ch3o+o 1.995E+18 -1.57 2.921E+04 rev / 3.585E+18 -1.59 -1.631E+03 / ch2o+ch3 = hco+ch4 3.636E-06 5.42 9.980E+02 rev / 7.584E-06 5.42 1.615E+04 / hco+ch3 = ch4+co 1.210E+14 0.00 0.000E+00 rev / 2.073E+16 0.00 9.048E+04 / ch3o(+m) = ch2o+h(+m) 5.450E+13 0.00 1.350E+04 ! rev / 3.812E+09 1.02 -7.489E+03 / low / 2.344E+25 -2.7 3.060E+04 / c2h4(+m) = c2h2+h2(+m) 1.800E+13 0.00 7.600E+04 ! rev / 1.877E+11 0.17 3.478E+04 / low / 1.500E+15 0.00 5.5443E+04 / ho2+o = oh+o2 3.250E+13 0.00 0.000E+00 rev / 7.857E+14 -0.33 5.539E+04 / hco+ho2 = ch2o+o2 2.974E+10 0.33 -3.861E+03 rev / 2.050E+13 0.00 3.895E+04 / ch3o+o2 = ch2o+ho2 5.500E+10 0.00 2.424E+03 rev / 1.318E+09 0.35 3.139E+04 / ch3+ho2 = ch4+o2 3.600E+12 0.00 0.000E+00 rev / 5.177E+15 -0.33 5.796E+04 / hco+o2 = co+ho2 7.580E+12 0.00 4.100E+02 rev / 9.029E+11 0.33 3.293E+04 / ho2+h = oh+oh 7.080E+13 0.00 3.000E+02 rev / 1.352E+14 -0.33 3.957E+04 / ho2+h = h2+o2 1.660E+13 0.00 8.200E+02 rev / 9.138E+14 -0.33 5.830E+04 / ho2+oh = h2o+o2 2.890E+13 0.00 -5.000E+02 rev / 6.888E+15 -0.33 7.214E+04 / h2o2+o2 = ho2+ho2 5.942E+17 -0.66 5.315E+04 rev / 4.200E+14 0.00 1.198E+04 / DUPLICATE oh+oh(+m) = h2o2(+m) 1.236E+14 -.37 0.000E+00 ! rev / 3.138E+19 -1.37 5.186E+04 / low / 3.041E+30 -4.63 2049. / troe /0.47 100. 2000. 1.0e+15/ h2/2.5/ h2o/12/ co/1.9/ co2/3.8/ h2o2+h = h2o+oh 2.410E+13 0.00 3.970E+03 rev / 7.750E+12 0.00 7.471E+04 / ch4+ho2 = ch3+h2o2 3.420E+11 0.00 1.929E+04 rev / 3.365E+11 -0.33 2.502E+03 / ch2o+ho2 = hco+h2o2 5.820E-03 4.53 6.557E+03 rev / 1.194E-02 4.20 4.921E+03 / oh+m = o+h+m 3.909E+22 -2.00 1.053E+05 rev / 4.720E+18 -1.00 0.000E+00 / h2/2.5/ h2o/12/ co/1.9/ co2/3.8/ o2+m = o+o+m 6.473E+20 -1.50 1.215E+05 rev / 6.170E+15 -0.50 0.000E+00 / h2/2.5/ h2o/12/ co/1.9/ co2/3.8/ h2+m = h+h+m 4.570E+19 -1.40 1.044E+05 rev/ 2.423E+15 -0.40 -3.040E+03 / h2/2.5/ h2o/12/ co/1.9/ co2/3.8/ c2h3+h(+m) = c2h4(+m) 6.100E+12 0.27 2.800E+02 ! rev/ 1.692E+15 0.10 1.071E+05 / low / 9.800E+29 -3.86 3.320E+03 / troe /0.782 208. 2663. 6095./ c2h5+c2h3 = c2h4+c2h4 3.000E+12 0.00 0.000E+00 rev/ 4.820E+14 0.00 7.153E+04 / c2h2+h(+m) = c2h3(+m) 3.110E+11 0.58 2.589E+03 ! rev/ 2.028E+15 -0.42 4.446E+04 / low/ 2.254E+40 -7.269 6577. / troe/ 1.0 1.e-15 675. 1.e+15/ h2/2/ h2o/5/ co/2/ co2/3/ c2h4+h = c2h3+h2 8.420E-03 4.62 2.583E+03 rev / 5.723E-01 3.79 3.233E+03 / c2h4+oh = c2h3+h2o 2.020E+13 0.00 5.955E+03 rev / 1.015E+13 0.00 2.022E+04 / c2h3+o2 = c2h2+ho2 5.190E-15 -1.26 3.310E+03 rev / 2.727E-16 -0.93 1.140E+04 / DUPLICATE c2h2+m = c2h+h+m 4.200E+16 0.00 1.070E+05 rev / 7.130E+07 2.08 -2.891E+04 / c2h2+o2 = hcco+oh 2.000E+08 1.50 3.010E+04 rev / 2.232E+05 1.50 2.540E+04 / ch2+o2 = co+h2o 7.280E+19 -2.54 1.809E+03 rev / 8.508E+20 -2.54 1.798E+05 / c2h2+oh = c2h+h2o 3.370E+07 2.00 1.400E+04 rev / 4.671E+03 3.08 6.850E+02 / o+c2h2 = c2h+oh 3.160E+15 -0.60 1.500E+04 rev / 4.443E+10 0.48 -1.557E+04 / c2h2+o = ch2+co 6.120E+06 2.00 1.900E+03 rev / 1.152E+06 2.00 5.257E+04 / c2h+o2 = hco+co 2.410E+12 0.00 0.000E+00 rev / 1.328E+16 -1.08 1.541E+05 / c2h+o = co+ch 1.810E+13 0.00 0.000E+00 rev / 7.478E+16 -1.08 8.213E+04 / ch2+o2 = hco+oh 1.290E+20 -3.30 2.840E+02 rev / 5.310E+19 -3.30 7.317E+04 / ch2+o = co+h+h 5.000E+13 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / ch2+h = ch+h2 1.000E+18 -1.56 0.000E+00 rev / 7.026E+17 -1.56 2.990E+03 / ch2+oh = ch+h2o 1.130E+07 2.00 3.000E+03 rev / 3.437E+07 2.00 2.115E+04 / ch2+o2 = co2+h+h 3.290E+21 -3.30 2.868E+03 !rev / 0.000E+00 0.00 0.000E+00 / ch+o2 = hco+o 3.300E+13 0.00 0.000E+00 rev / 4.402E+13 0.00 7.199E+04 / ch3oh+oh = ch2oh+h2o 7.100E+06 1.80 -5.960E+02 rev / 3.293E+01 3.46 2.272E+04 / ch3oh+h = ch3o+h2 3.600E+12 0.00 6.095E+03 rev / 7.467E+12 -0.02 7.825E+03 / ch3oh+h = ch2oh+h2 1.440E+13 0.00 6.095E+03 rev / 1.543E+07 1.66 1.425E+04 / ch3oh+ch3 = ch2oh+ch4 3.190E+01 3.17 7.172E+03 rev / 8.927E-04 4.83 1.581E+04 / ch3oh+o = ch2oh+oh 3.880E+05 2.50 3.080E+03 rev / 4.960E+03 2.50 8.781E+03 / ch2oh+o2 = ch2o+ho2 3.810E+06 2.00 1.641E+03 rev / 1.768E+11 0.67 2.418E+04 / ch2oh(+m) = ch2o+h(+m) 2.800E+14 -0.73 3.282E+04 ! rev / 3.792E+16 -1.39 5.402E+03 / low / 6.010E+33 -5.39 3.620E+04 / troe/ 0.96 67.6 1855. 7543./ c2h3+o2 = c2h2+ho2 2.120E-06 6.00 9.484E+03 rev / 1.114E-07 6.33 1.757E+04 / DUPLICATE h2o2+o = oh+ho2 9.550E+06 2.00 3.970E+03 rev / 2.541E+07 1.68 1.985E+04 / c2h2+o = hcco+h 1.430E+07 2.00 1.900E+03 rev / 2.021E+05 2.00 1.331E+04 / c2h2+oh = ch2co+h 2.190E-04 4.50 -1.000E+03 rev / 2.161E-03 4.50 1.967E+04 / ch2co+h = ch3+co 1.100E+13 0.00 3.400E+03 rev / 2.400E+12 0.00 4.020E+04 / ch2co+o = ch2+co2 1.750E+12 0.00 1.350E+03 rev / 3.739E+12 0.00 5.369E+04 / ch2+o2 = ch2o+o 3.290E+21 -3.30 2.868E+03 rev / 3.862E+22 -3.30 6.318E+04 / ch2co(+m) = ch2+co(+m) 3.000E+14 0.00 7.098E+04 ! rev / 6.909E+08 1.00 -4.360E+03 / low / 3.600E+15 0.00 5.927E+04 / ch2co+o = hcco+oh 1.000E+13 0.00 8.000E+03 rev / 1.432E+10 0.00 -1.255E+03 / ch2co+oh = hcco+h2o 1.000E+13 0.00 2.000E+03 rev / 1.412E+11 0.00 9.995E+03 / ch2co+h = hcco+h2 2.000E+14 0.00 8.000E+03 rev / 6.522E+11 0.00 8.400E+02 / hcco+oh = hco+hco 1.000E+13 0.00 0.000E+00 rev / 4.820E+13 0.00 4.036E+04 / hcco+h = ch2(s)+co 1.100E+14 0.00 0.000E+00 rev / 6.660E+13 0.00 3.926E+04 / hcco+o = h+co+co 8.000E+13 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c2h6+o2 = c2h5+ho2 4.000E+13 0.00 5.090E+04 rev / 3.000E+11 0.00 0.000E+00 / c2h6+ho2 = c2h5+h2o2 1.700E+13 0.00 2.046E+04 rev / 1.069E+11 0.24 7.842E+03 / ch2+o2 = co2+h2 1.010E+21 -3.30 1.508E+03 rev / 3.054E+23 -3.30 1.867E+05 / ch3+c2h3 = ch4+c2h2 3.920E+11 0.00 0.000E+00 rev / 2.962E+13 0.00 6.605E+04 / ch3+c2h5 = ch4+c2h4 1.950E+13 -0.50 0.000E+00 rev / 2.895E+16 -0.70 7.017E+04 / ch3oh+ch2o = ch3o+ch3o 3.835E+13 0.05 8.472E+04 rev / 6.030E+13 0.00 0.000E+00 / ch2o+ch3o = ch3oh+hco 1.150E+11 0.00 1.280E+03 rev / 3.020E+11 0.00 1.816E+04 / ch4+ch3o = ch3+ch3oh 1.570E+11 0.00 8.842E+03 rev / 1.046E+09 0.00 5.000E+04 / c2h6+ch3o = c2h5+ch3oh 3.000E+11 0.00 7.000E+03 rev / 1.714E+10 0.00 5.000E+04 / c2h3+h = c2h2+h2 2.000E+13 0.00 2.500E+03 rev / 1.331E+13 0.00 6.808E+04 / ch3o+ch3oh = ch2oh+ch3oh 3.000E+11 0.00 4.074E+03 rev / 1.549E+05 1.68 1.050E+04 / ch3oh+oh = ch3o+h2o 1.000E+06 2.10 4.967E+02 rev / 8.981E+06 2.08 1.738E+04 / c2h5+h = ch3+ch3 3.610E+13 0.00 0.000E+00 rev / 5.446E+16 -1.03 1.698E+04 / c2h3+o2 = ch2o+hco 1.700E+29 -5.31 6.500E+03 rev / 1.657E+29 -5.31 9.305E+04 / c2h6 = c2h5+h 2.783E+21 -1.56 1.038E+05 rev / 3.610E+13 0.00 0.000E+00 / c2h5oh(+m) = ch2oh+ch3(+m) 5.710E+23 -1.68 9.441E+04 ! rev / 1.307E+17 -0.49 9.163E+03 / low / 3.110E+85 -18.84 1.1310E+05 / troe/ 0.5 550. 825. 6100./ h2/2/ h2o/5/ co/2/ co2/3/ c2h5oh(+m) = c2h5+oh(+m) 2.400E+23 -1.62 9.954E+04 ! rev / 3.097E+18 -1.06 5.610E+03 / low / 5.110E+85 -18.80 1.1877E+05 / troe/ 0.5 650. 800. 1.0E+15/ h2/2/ h2o/5/ co/2/ co2/3/ c2h5oh(+m) = c2h4+h2o(+m) 2.790E+13 0.09 6.614E+04 ! rev / 8.858E+10 0.45 5.706E+04 / low / 2.570E+83 -18.85 8.6453E+04 / troe/ 0.7 350. 800. 3800./ h2o/5/ c2h5oh(+m) = ch3cho+h2(+m) 7.240E+11 0.10 9.101E+04 ! rev / 2.342E+08 0.77 7.357E+04 / low / 4.460E+87 -19.42 1.1559E+05 / troe/ 0.9 900. 1100. 3500./ h2o/5/ c2h5oh+o2 = pc2h4oh+ho2 2.000E+13 0.00 5.280E+04 rev / 3.470E+08 0.32 -1.105E+03 / c2h5oh+o2 = sc2h4oh+ho2 1.500E+13 0.00 5.015E+04 rev / 1.870E+11 0.09 3.856E+03 / c2h5oh+oh = pc2h4oh+h2o 1.740E+11 0.27 6.000E+02 rev / 7.196E+08 0.26 1.933E+04 / c2h5oh+oh = sc2h4oh+h2o 4.640E+11 0.15 0.000E+00 rev / 1.378E+12 -0.08 2.635E+04 / c2h5oh+h = pc2h4oh+h2 1.230E+07 1.80 5.098E+03 rev / 1.175E+04 1.79 8.677E+03 / c2h5oh+h = sc2h4oh+h2 2.580E+07 1.65 2.827E+03 rev / 1.770E+07 1.42 1.402E+04 / c2h5oh+ho2 = pc2h4oh+h2o2 1.230E+04 2.55 1.575E+04 rev / 3.019E+02 2.21 3.021E+03 / c2h5oh+ho2 = sc2h4oh+h2o2 8.200E+03 2.55 1.075E+04 rev / 1.446E+05 1.99 5.632E+03 / c2h5oh+ho2 = c2h5o+h2o2 2.500E+12 0.00 2.400E+04 rev / 1.514E+14 -1.80 3.800E+04 / c2h5oh+o = pc2h4oh+oh 9.410E+07 1.70 5.459E+03 rev / 3.947E+04 1.69 6.943E+03 / c2h5oh+o = sc2h4oh+oh 1.880E+07 1.85 1.824E+03 rev / 5.665E+06 1.62 1.092E+04 / c2h5oh+ch3 = pc2h4oh+ch4 1.330E+02 3.18 9.362E+03 rev / 3.319E+00 3.17 1.342E+04 / c2h5oh+ch3 = sc2h4oh+ch4 4.440E+02 2.90 7.690E+03 rev / 7.958E+03 2.67 1.936E+04 / c2h5oh+c2h5 = pc2h4oh+c2h6 5.000E+10 0.00 1.340E+04 rev / 6.995E+10 0.00 2.699E+04 / c2h5oh+c2h5 = sc2h4oh+c2h6 5.000E+10 0.00 1.040E+04 rev / 6.995E+10 0.00 2.399E+00 / pc2h4oh = c2h4+oh 1.293E+12 -0.37 2.685E+04 rev / 9.930E+11 0.00 -9.600E+02 / sc2h4oh+m = ch3cho+h+m 1.000E+14 0.00 2.500E+04 rev / 4.714E+10 0.91 -3.630E+03 / c2h4+ch3 = c2h3+ch4 6.620E+00 3.70 9.500E+03 rev / 1.440E+00 4.02 5.472E+03 / ch3co(+m) = ch3+co(+m) 3.000E+12 0.00 1.672E+04 ! rev / 9.623E+11 -0.13 9.778E+03 / low / 1.200E+15 0.00 1.2518E+04 / ch3cho = ch3+hco 2.614E+15 0.15 8.055E+04 rev / 2.000E+13 0.00 0.000E+00 / ch3cho+o2 = ch3co+ho2 3.010E+13 0.00 3.915E+04 rev / 8.552E+10 0.32 -1.940E+03 / ch3cho+oh = ch3co+h2o 2.000E+06 1.80 1.300E+03 rev / 1.354E+06 1.79 3.285E+04 / ch3cho+h = ch3co+h2 1.340E+13 0.00 3.300E+03 rev / 2.096E+12 -0.01 1.969E+04 / ch3cho+o = ch3co+oh 5.940E+12 0.00 1.868E+03 rev / 4.080E+11 -0.01 1.617E+04 / ch3cho+ho2 = ch3co+h2o2 3.010E+12 0.00 1.193E+04 rev / 1.210E+13 -0.34 1.201E+04 / ch3cho+ch3 = ch3co+ch4 2.608E+06 1.78 5.911E+03 rev / 1.066E+07 1.77 2.279E+04 / c3h5-s = c2h2+ch3 9.598E+39 -8.17 4.203E+04 rev / 1.610E+40 -8.58 2.033E+04 / c2h2+ch3 = c3h4-p+h 1.211E+17 -1.20 1.668E+04 rev / 1.000E+14 0.00 4.000E+03 / c3h5-a = c2h2+ch3 2.397E+48 -9.90 8.208E+04 rev / 2.610E+46 -9.82 3.695E+04 / c3h6 = c2h3+ch3 2.730E+62 -13.28 1.232E+05 rev / 4.712E+59 -13.19 2.954E+04 / c2h2+ch3 = c3h4-a+h 6.740E+19 -2.08 3.159E+04 rev / 1.149E+16 -0.70 1.579E+04 / ic4h8+c3h5-t = ic4h7+c3h6 7.940E+11 0.00 2.050E+04 rev / 5.592E+20 -1.27 8.017E+04 / ic4h8+c3h5-s = ic4h7+c3h6 7.940E+11 0.00 2.050E+04 rev / 5.592E+20 -1.27 8.217E+04 / c3h6 = c3h5-a+h 2.010E+61 -13.26 1.185E+05 rev / 4.887E+56 -12.25 2.808E+04 / c3h6+o = ch2co+ch3+h 2.500E+07 1.76 7.600E+01 rev / 1.000E+00 0.00 0.000E+00 / c3h6+o = c2h5+hco 1.580E+07 1.76 -1.216E+03 rev / 1.402E+05 1.88 2.651E+04 / c3h6+o = ch3chco+h+h 2.500E+07 1.76 7.600E+01 !rev / 0.000E+00 0.00 0.000E+00 / c3h6 = c3h5-s+h 7.710E+69 -16.09 1.400E+05 rev / 1.217E+63 -14.60 2.616E+04 / c3h6+ho2 = c3h5-a+h2o2 1.500E+11 0.00 1.419E+04 rev / 5.867E+05 1.33 9.759E+03 / c3h6+ho2 = c3h5-s+h2o2 7.500E+09 0.00 1.257E+04 rev / 2.308E+04 1.27 -1.342E+04 / c3h6+ho2 = c3h5-t+h2o2 3.000E+09 0.00 9.930E+03 rev / 9.234E+03 1.27 -1.406E+04 / c3h6+oh = c3h5-a+h2o 3.120E+06 2.00 -2.980E+02 rev / 6.194E+06 2.01 3.188E+04 / c3h6+oh = c3h5-s+h2o 2.110E+06 2.00 2.778E+03 rev / 2.719E+04 2.49 1.153E+04 / c4h6 = c2h3+c2h3 4.027E+19 -1.00 9.815E+04 rev / 1.260E+13 0.00 0.000E+00 / c4h6+oh = c2h5+ch2co 1.000E+12 0.00 0.000E+00 rev / 3.730E+12 0.00 3.002E+04 / c4h6+oh = ch2o+c3h5-a 1.000E+12 0.00 0.000E+00 rev / 3.501E+06 0.00 7.106E+04 / c4h6+oh = c2h3+ch3cho 1.000E+12 0.00 0.000E+00 rev / 5.437E+11 0.00 1.855E+04 / c4h6+o = c2h4+ch2co 1.000E+12 0.00 0.000E+00 rev / 6.377E+11 0.00 9.434E+04 / c4h6+o = ch2o+c3h4-a 1.000E+12 0.00 0.000E+00 rev / 1.075E+12 0.00 7.905E+04 / c2h4+o2 = c2h3+ho2 4.000E+13 0.00 5.820E+04 rev / 4.939E+13 -0.50 1.368E+03 / ch2o+m = co+h2+m 1.826E+32 -4.42 8.712E+04 rev / 5.070E+27 -3.42 8.435E+04 / nc3h7 = ch3+c2h4 2.284E+14 -0.55 2.840E+04 rev / 4.100E+11 0.00 7.204E+03 / nc3h7 = h+c3h6 2.667E+15 -0.64 3.682E+04 rev / 1.000E+13 0.00 2.500E+03 / nc3h7+o2 = c3h6+ho2 3.000E+11 0.00 3.000E+03 rev / 2.000E+11 0.00 1.750E+04 / c2h4+ch3o = c2h3+ch3oh 1.200E+11 0.00 6.750E+03 rev / 1.000E+10 0.00 9.000E+03 / c3h6+oh = c3h5-t+h2o 1.110E+06 2.00 1.451E+03 rev / 3.276E+03 2.69 1.231E+04 / c3h6+o = c3h5-a+oh 5.240E+11 0.70 5.884E+03 rev / 1.055E+11 0.71 2.082E+04 / c3h6+o = c3h5-s+oh 1.200E+11 0.70 8.959E+03 rev / 1.569E+08 1.19 4.600E+02 / c3h6+o = c3h5-t+oh 6.030E+10 0.70 7.632E+03 rev / 1.805E+07 1.39 1.243E+03 / c3h6+h = c3h5-a+h2 1.730E+05 2.50 2.492E+03 rev / 7.933E+04 2.51 1.952E+04 / c3h6+o2 = c3h5-s+ho2 2.000E+12 0.00 6.290E+04 rev / 1.081E+08 0.82 -9.840E+02 / c3h6+h = c2h4+ch3 4.830E+33 -5.81 1.850E+04 rev / 2.313E+33 -5.90 3.162E+04 / ic3h7 = h+c3h6 8.569E+18 -1.57 4.034E+04 rev / 1.300E+13 0.00 1.560E+03 / ic3h7+h = c2h5+ch3 2.000E+13 0.00 0.000E+00 rev / 4.822E+09 0.69 1.209E+04 / ic3h7+o2 = c3h6+ho2 4.500E+11 0.00 5.020E+03 rev / 2.000E+11 0.00 1.750E+04 / c3h8+m = ch3+c2h5+m 7.900E+22 -1.80 8.863E+04 rev / 3.659E+14 -0.36 9.890E+02 / c3h8+o2 = ic3h7+ho2 4.000E+13 0.00 4.750E+04 rev / 2.080E+12 0.00 0.000E+00 / c3h8+o2 = nc3h7+ho2 4.000E+13 0.00 4.750E+04 rev / 2.080E+12 0.00 0.000E+00 / h+c3h8 = h2+ic3h7 1.300E+06 2.40 4.471E+03 rev / 4.709E+05 2.15 1.218E+04 / h+c3h8 = h2+nc3h7 1.880E+05 2.75 6.280E+03 rev / 2.756E+01 3.44 9.530E+03 / c3h8+o = ic3h7+oh 2.810E+13 0.00 5.200E+03 rev / 1.870E+12 0.00 9.607E+03 / c3h8+o = nc3h7+oh 1.130E+14 0.00 7.850E+03 rev / 7.530E+12 0.00 1.226E+04 / c3h8+oh = nc3h7+h2o 1.054E+10 0.97 1.586E+03 rev / 6.931E+09 0.97 2.325E+04 / c3h8+oh = ic3h7+h2o 4.670E+07 1.61 -3.500E+01 rev / 3.071E+07 1.61 2.163E+04 / c3h8+ho2 = ic3h7+h2o2 5.600E+12 0.00 1.770E+04 rev / 4.160E+11 0.00 7.426E+03 / c3h8+ho2 = nc3h7+h2o2 1.680E+13 0.00 2.043E+04 rev / 2.330E+12 0.00 9.826E+03 / ch3+c3h8 = ch4+ic3h7 3.980E+11 0.00 9.500E+03 rev / 1.585E+12 0.00 1.648E+04 / ch3+c3h8 = ch4+nc3h7 1.290E+12 0.00 1.160E+04 rev / 5.129E+12 0.00 1.858E+04 / ic3h7+c3h8 = nc3h7+c3h8 3.000E+10 0.00 1.290E+04 rev / 3.000E+10 0.00 1.290E+04 / c2h3+c3h8 = c2h4+ic3h7 1.000E+11 0.00 1.040E+04 rev / 1.310E+11 0.00 1.780E+04 / c2h3+c3h8 = c2h4+nc3h7 1.000E+11 0.00 1.040E+04 rev / 1.310E+11 0.00 1.780E+04 / c2h5+c3h8 = c2h6+ic3h7 1.000E+11 0.00 1.040E+04 rev / 3.630E+10 0.00 9.934E+03 / c2h5+c3h8 = c2h6+nc3h7 1.000E+11 0.00 1.040E+04 rev / 3.630E+10 0.00 9.934E+03 / c3h8+c3h5-a = ic3h7+c3h6 2.000E+11 0.00 1.610E+04 rev / 3.980E+10 0.00 9.700E+03 / c3h8+c3h5-a = nc3h7+c3h6 7.940E+11 0.00 2.050E+04 rev / 1.000E+11 0.00 9.800E+03 / c3h8+ch3o = nc3h7+ch3oh 3.000E+11 0.00 7.000E+03 rev / 1.220E+10 0.00 9.182E+03 / c3h8+ch3o = ic3h7+ch3oh 3.000E+11 0.00 7.000E+03 rev / 1.220E+10 0.00 9.182E+03 / ic4h7 = c3h4-a+ch3 1.230E+47 -9.74 7.426E+04 rev / 3.017E+41 -8.70 2.662E+04 / ic4h8 = c3h5-t+ch3 1.920E+66 -14.22 1.281E+05 rev / 2.089E+59 -13.23 2.953E+04 / ic4h8 = ic4h7+h 3.070E+55 -11.49 1.143E+05 rev / 3.300E+52 -11.10 2.446E+04 / bc5h10 = ch3+c4h7 1.000E+16 0.00 7.100E+04 rev / 1.000E+13 0.00 0.000E+00 / cc5h10 = ch3+c4h7 1.000E+16 0.00 7.100E+04 rev / 1.000E+13 0.00 0.000E+00 / ic4h8+o = ch2co+ch3+ch3 3.330E+07 1.76 7.600E+01 !rev / 0.000E+00 0.00 0.000E+00 / ic4h8+h = ic4h7+h2 3.400E+05 2.50 2.492E+03 rev / 6.891E+06 1.89 2.010E+04 / ic4h8+o = ic4h7+oh 1.206E+11 0.70 7.633E+03 rev / 1.074E+12 0.09 2.315E+04 / ic4h8+oh = ic4h7+h2o 5.200E+06 2.00 -2.980E+02 rev / 4.563E+08 1.39 3.247E+04 / ic4h8+o = ic3h7+hco 1.580E+07 1.76 -1.216E+03 rev / 1.750E+09 0.49 2.758E+04 / ic4h8+ch3o2 = ic4h7+ch3o2h 1.928E+04 2.60 1.391E+04 rev / 2.091E+07 1.49 1.219E+04 / ic4h8+ch3 = ic4h7+ch4 4.420E+00 3.50 5.675E+03 rev / 2.340E+03 2.89 2.377E+04 / ic4h8+ho2 = ic4h7+h2o2 1.928E+04 2.60 1.391E+04 rev / 1.004E+07 1.66 1.521E+04 / c5h9 = c3h5-a+c2h4 2.500E+13 0.00 4.500E+04 !rev / 0.000E+00 0.00 0.000E+00 / c5h9 = c4h6+ch3 1.339E+15 -0.52 3.832E+04 rev / 1.750E+11 0.00 7.600E+03 / c4h7 = c4h6+h 1.200E+14 0.00 4.930E+04 rev / 4.000E+13 0.00 1.300E+03 / c4h7 = c2h4+c2h3 1.000E+11 0.00 3.700E+04 rev / 5.000E+10 0.00 7.000E+03 / c4h7+c3h6 = c4h8-2+c3h5-a 1.000E+11 0.00 1.590E+04 rev / 1.000E+11 0.00 1.500E+04 / c4h8-1+c4h6 = c4h7+c4h7 2.350E+12 0.00 4.672E+04 rev / 1.600E+12 0.00 0.000E+00 / c4h8-2+c4h6 = c4h7+c4h7 2.350E+12 0.00 4.672E+04 rev / 1.600E+12 0.00 0.000E+00 / c4h7+ch3 = c4h6+ch4 8.000E+12 0.00 0.000E+00 rev / 7.050E+13 0.00 5.728E+04 / c3h5-a+c4h7 = c3h6+c4h6 6.310E+12 0.00 0.000E+00 rev / 1.000E+10 0.00 5.000E+04 / c4h7+o2 = c4h6+ho2 1.000E+09 0.00 0.000E+00 rev / 1.000E+11 0.00 1.700E+04 / h+c4h7 = c4h6+h2 3.160E+13 0.00 0.000E+00 rev / 1.066E+13 0.00 5.681E+04 / c2h5+c4h7 = c4h6+c2h6 3.980E+12 0.00 0.000E+00 rev / 3.211E+12 0.00 4.984E+04 / c2h5+c4h7 = c2h4+c4h8-1 9.240E+06 1.50 -9.620E+02 rev / 7.807E+02 2.91 5.096E+04 / c2h5+c4h7 = c2h4+c4h8-2 5.000E+11 0.00 0.000E+00 rev / 8.478E+11 0.00 5.633E+04 / c2h3+c4h7 = c2h4+c4h6 3.980E+12 0.00 0.000E+00 rev / 1.157E+13 0.00 5.771E+04 / c4h8-2 = h+c4h7 4.107E+18 -1.00 9.735E+04 rev / 5.000E+13 0.00 0.000E+00 / c4h8-2+ch3 = c4h7+ch4 1.000E+11 0.00 8.200E+03 rev / 6.000E+11 0.00 1.876E+04 / c4h8-2+h = c4h7+h2 5.000E+13 0.00 3.800E+03 rev / 3.160E+13 0.00 2.230E+04 / c4h8-2+oh = c2h5+ch3cho 2.600E+13 0.00 0.000E+00 rev / 2.430E+13 0.00 1.993E+04 / c4h8-2+o = ic3h7+hco 2.790E+06 2.12 -1.775E+03 rev / 1.050E+05 2.12 2.404E+04 / c4h8-2+oh = c4h7+h2o 3.900E+13 0.00 2.217E+03 rev / 4.772E+12 0.00 2.647E+04 / c4h8-2+o = c2h4+ch3cho 4.640E+05 2.12 -1.775E+03 rev / 7.400E+04 2.12 8.248E+04 / c4h8-2+ho2 = c4h7+h2o2 3.200E+12 0.00 1.490E+04 rev / 1.585E+11 0.00 1.470E+04 / c4h8-2+o2 = c4h7+ho2 8.000E+13 0.00 3.540E+04 rev / 3.000E+11 0.00 0.000E+00 / c4h8-1 = c3h5-a+ch3 5.000E+15 0.00 7.100E+04 rev / 5.000E+12 0.00 0.000E+00 / c4h8-1 = c2h3+c2h5 1.000E+19 -1.00 9.677E+04 rev / 9.000E+12 0.00 0.000E+00 / c4h8-1 = h+c4h7 4.107E+18 -1.00 9.735E+04 rev / 5.000E+13 0.00 0.000E+00 / c4h8-1+ch3 = c4h7+ch4 1.000E+11 0.00 7.300E+03 rev / 6.000E+11 0.00 1.786E+04 / c4h8-1+h = c4h7+h2 5.000E+13 0.00 3.900E+03 rev / 4.000E+13 0.00 2.520E+04 / c4h8-1+oh = c4h7+h2o 2.250E+13 0.00 2.217E+03 rev / 4.772E+12 0.00 2.647E+04 / c4h8-1+c3h5-a = c4h7+c3h6 7.900E+10 0.00 1.240E+04 rev / 1.000E+11 0.00 1.750E+04 / c4h8-1+ho2 = c4h7+h2o2 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / c4h8-1+o2 = c4h7+ho2 2.700E+13 0.00 3.320E+04 rev / 3.000E+11 0.00 0.000E+00 / sc4h9 = c3h6+ch3 7.367E+17 -1.40 3.023E+04 rev / 3.300E+11 0.00 7.200E+03 / sc4h9 = c4h8-2+h 5.202E+20 -2.35 3.972E+04 rev / 1.000E+13 0.00 2.900E+03 / sc4h9 = c4h8-1+h 3.586E+20 -2.10 4.097E+04 rev / 1.000E+13 0.00 1.200E+03 / sc4h9+o2 = c4h8-1+ho2 4.500E-19 0.00 5.020E+03 rev / 2.000E-19 0.00 1.750E+04 / sc4h9+o2 = c4h8-2+ho2 3.000E-19 0.00 3.000E+03 rev / 2.000E-19 0.00 1.750E+04 / pc4h9 = c2h5+c2h4 7.497E+17 -1.41 2.958E+04 rev / 3.300E+11 0.00 7.200E+03 / pc4h9 = c4h8-1+h 1.159E+17 -1.17 3.816E+04 rev / 1.000E+13 0.00 2.900E+03 / pc4h9+o2 = c4h8-1+ho2 3.000E-19 0.00 3.000E+03 rev / 2.000E-19 0.00 1.750E+04 / tc4h9 = h+ic4h8 4.650E+46 -9.83 5.508E+04 rev / 5.889E+44 -9.42 1.698E+04 / ic4h8+h = c3h6+ch3 5.680E+33 -5.72 2.000E+04 rev / 1.710E+34 -6.42 3.316E+04 / tc4h9+o2 = ic4h8+ho2 7.500E-19 0.00 5.020E+03 rev / 2.000E-19 0.00 1.750E+04 / ic4h9 = c3h6+ch3 1.640E+37 -7.40 3.867E+04 rev / 1.592E+34 -7.11 1.803E+04 / ic4h9 = ic4h8+h 4.980E+32 -6.23 4.007E+04 rev / 1.606E+29 -5.24 6.265E+03 / ic4h9+o2 = ic4h8+ho2 1.500E-19 0.00 2.000E+03 rev / 2.000E-19 0.00 1.750E+04 / ic4h10 = ch3+ic3h7 3.640E+87 -20.20 1.304E+05 rev / 1.910E+84 -20.49 4.537E+04 / ic4h10 = tc4h9+h 2.510E+98 -23.81 1.453E+05 rev / 5.242E+90 -22.24 4.644E+04 / ic4h10 = ic4h9+h 9.850E+95 -23.11 1.476E+05 rev / 8.077E+89 -22.12 4.441E+04 / ic4h10+h = tc4h9+h2 1.260E+14 0.00 7.300E+03 rev / 1.000E+12 0.00 1.600E+04 / ic4h10+h = ic4h9+h2 1.000E+14 0.00 8.400E+03 rev / 3.200E+12 0.00 1.570E+04 / ic4h10+ch3 = tc4h9+ch4 1.000E+11 0.00 7.900E+03 rev / 2.000E+11 0.00 2.100E+04 / ic4h10+ch3 = ic4h9+ch4 8.200E+12 0.00 1.420E+04 rev / 2.000E+11 0.00 1.500E+04 / ic4h10+oh = tc4h9+h2o 5.730E+10 0.51 6.300E+01 rev / 1.170E+11 0.51 2.160E+04 / ic4h10+oh = ic4h9+h2o 2.290E+08 1.53 7.760E+02 rev / 4.000E+08 1.53 2.227E+04 / ic4h10+c2h5 = ic4h9+c2h6 1.510E+12 0.00 1.040E+04 rev / 3.200E+11 0.00 1.230E+04 / ic4h10+c2h5 = tc4h9+c2h6 1.000E+11 0.00 7.900E+03 rev / 3.000E+11 0.00 2.100E+04 / ic4h10+ho2 = ic4h9+h2o2 2.550E+13 0.00 2.046E+04 rev / 3.000E+12 0.00 7.400E+03 / ic4h10+ho2 = tc4h9+h2o2 2.800E+12 0.00 1.600E+04 rev / 3.000E+12 0.00 7.400E+03 / ic4h10+o = tc4h9+oh 1.100E+13 0.00 3.280E+03 rev / 2.000E+12 0.00 9.600E+03 / ic4h10+o = ic4h9+oh 3.200E+13 0.00 5.760E+03 rev / 2.000E+12 0.00 9.600E+03 / ic4h10+ch3o = ic4h9+ch3oh 4.800E+11 0.00 7.000E+03 rev / 8.160E+13 0.00 5.642E+04 / ic4h10+ch3o = tc4h9+ch3oh 1.900E+10 0.00 2.800E+03 rev / 1.000E+10 0.00 5.200E+03 / ic4h10+o2 = ic4h9+ho2 1.800E+14 0.00 4.600E+04 rev / 2.000E+12 0.00 2.000E+03 / ic4h10+o2 = tc4h9+ho2 2.040E+13 0.00 4.135E+04 rev / 2.000E+12 0.00 2.000E+03 / c4h10 = c2h5+c2h5 3.458E+24 -2.30 8.775E+04 rev / 4.000E+12 0.00 -5.960E+02 / c4h10 = nc3h7+ch3 1.366E+21 -1.52 8.732E+04 rev / 4.000E+12 0.00 -5.960E+02 / c4h10 = pc4h9+h 4.559E+21 -1.69 1.037E+05 rev / 3.610E+13 0.00 0.000E+00 / c4h10 = sc4h9+h 1.473E+18 -0.75 9.921E+04 rev / 3.610E+13 0.00 0.000E+00 / c4h10+o2 = pc4h9+ho2 2.500E+13 0.00 4.900E+04 rev / 2.500E+12 0.00 -2.200E+03 / c4h10+o2 = sc4h9+ho2 4.000E+13 0.00 4.760E+04 rev / 4.070E+12 0.00 -3.622E+03 / c4h10+c3h5-a = pc4h9+c3h6 7.940E+11 0.00 2.050E+04 rev / 1.000E+12 0.00 2.000E+04 / c4h10+c3h5-a = sc4h9+c3h6 3.160E+11 0.00 1.640E+04 rev / 1.000E+12 0.00 2.000E+04 / c4h10+c2h5 = pc4h9+c2h6 1.580E+11 0.00 1.230E+04 rev / 3.560E+10 0.00 1.292E+04 / c4h10+c2h5 = sc4h9+c2h6 1.000E+11 0.00 1.040E+04 rev / 7.120E+10 0.00 9.917E+03 / c4h10+c2h3 = pc4h9+c2h4 1.000E+12 0.00 1.800E+04 rev / 2.570E+12 0.00 2.538E+04 / c4h10+c2h3 = sc4h9+c2h4 8.000E+11 0.00 1.680E+04 rev / 2.050E+12 0.00 2.418E+04 / c4h10+ch3 = pc4h9+ch4 2.189E+11 0.00 1.140E+04 rev / 5.555E+12 0.00 1.856E+04 / c4h10+ch3 = sc4h9+ch4 2.189E+11 0.00 9.600E+03 rev / 3.432E+12 0.00 1.646E+04 / c4h10+h = pc4h9+h2 1.880E+05 2.75 6.280E+03 rev / 2.808E+01 3.44 1.000E+04 / c4h10+h = sc4h9+h2 2.600E+06 2.40 4.471E+03 rev / 1.202E+06 2.15 1.270E+04 / c4h10+oh = pc4h9+h2o 1.054E+10 0.97 1.586E+03 rev / 6.815E+06 1.66 2.046E+04 / c4h10+oh = sc4h9+h2o 9.340E+07 1.61 -3.500E+01 rev / 1.869E+08 1.36 2.335E+04 / c4h10+o = pc4h9+oh 1.130E+14 0.00 7.850E+03 rev / 1.480E+13 0.00 1.224E+04 / c4h10+o = sc4h9+oh 5.620E+13 0.00 5.200E+03 rev / 7.350E+12 0.00 9.590E+03 / c4h10+ho2 = pc4h9+h2o2 1.700E+13 0.00 2.046E+04 rev / 4.580E+12 0.00 9.809E+03 / c4h10+ho2 = sc4h9+h2o2 1.120E+13 0.00 1.770E+04 rev / 1.630E+12 0.00 7.409E+03 / c4h10+ch3o = pc4h9+ch3oh 3.000E+11 0.00 7.000E+03 rev / 1.220E+10 0.00 5.000E+04 / c4h10+ch3o = sc4h9+ch3oh 6.000E+11 0.00 7.000E+03 rev / 2.441E+10 0.00 5.000E+04 / ch3coch3 = ch3co+ch3 1.219E+23 -1.99 8.395E+04 rev / 1.000E+13 0.00 0.000E+00 / ch3coch3+oh = ch3coch2+h2o 1.054E+10 0.97 1.586E+03 rev / 6.931E+09 0.97 2.325E+04 / ch3coch3+h = ch3coch2+h2 5.628E+07 2.00 7.700E+03 rev / 9.000E+12 0.00 1.450E+05 / ch3coch3+o = ch3coch2+oh 1.130E+14 0.00 7.850E+03 rev / 7.500E+12 0.00 1.230E+04 / ch3coch3+ch3 = ch3coch2+ch4 3.960E+11 0.00 9.784E+03 rev / 5.378E+08 0.86 1.754E+04 / ch3coch3+ch3o = ch3coch2+ch3oh 1.000E+11 0.00 7.000E+03 rev / 1.000E+10 0.00 9.000E+03 / ch3coch2 = ch2co+ch3 1.000E+14 0.00 3.100E+04 rev / 1.000E+11 0.00 6.000E+03 / ch3coch3+o2 = ch3coch2+ho2 1.200E+14 0.00 4.600E+04 rev / 2.000E+12 0.00 2.000E+03 / ch3coch3+ho2 = ch3coch2+h2o2 1.700E+13 0.00 2.046E+04 rev / 1.000E+11 0.00 8.000E+03 / c2h5co = c2h5+co 1.834E+15 -0.73 1.291E+04 rev / 1.510E+11 0.00 4.810E+03 / c2h5cho+h = c2h5co+h2 3.980E+13 0.00 4.200E+03 rev / 1.778E+13 0.00 2.367E+04 / c2h5cho+o = c2h5co+oh 5.010E+12 0.00 1.790E+03 rev / 1.000E+12 0.00 1.916E+04 / c2h5cho+oh = c2h5co+h2o 2.690E+10 0.76 -3.400E+02 rev / 1.705E+10 0.76 3.120E+04 / c2h5cho+ch3 = c2h5co+ch4 2.608E+06 1.78 5.911E+03 rev / 9.972E+06 1.78 2.278E+04 / c2h5cho+ho2 = c2h5co+h2o2 1.000E+12 0.00 1.100E+04 rev / 1.000E+12 0.00 1.400E+04 / c2h5cho+ch3o = c2h5co+ch3oh 1.000E+12 0.00 3.300E+03 rev / 3.160E+11 0.00 1.800E+04 / c2h5cho+c2h5 = c2h5co+c2h6 1.000E+12 0.00 8.000E+03 rev / 1.585E+13 0.00 2.800E+04 / c2h5cho = c2h5+hco 9.850E+18 -0.73 8.171E+04 rev / 1.810E+13 0.00 0.000E+00 / c2h5cho+o2 = c2h5co+ho2 2.000E+13 0.50 4.220E+04 rev / 1.909E+14 0.50 3.090E+03 / c2h5cho+nc3h7 = c2h5co+c3h8 1.700E+12 0.00 8.440E+03 rev / 1.900E+14 0.00 1.879E+04 / c2h5cho+ic3h7 = c2h5co+c3h8 1.700E+12 0.00 8.440E+03 rev / 1.900E+14 0.00 1.879E+04 / c2h5cho+c2h3 = c2h5co+c2h4 1.700E+12 0.00 8.440E+03 rev / 2.488E+14 0.00 2.619E+04 / c2h5cho+c3h5-a = c2h5co+c3h6 1.700E+12 0.00 8.440E+03 rev / 1.000E+13 0.00 2.800E+04 / c5h10-1 = c2h5+c3h5-a 9.173E+20 -1.63 7.399E+04 rev / 4.000E+12 0.00 -5.960E+02 / c5h10-1+h = c5h9+h2 2.800E+13 0.00 4.000E+03 rev / 1.000E+12 0.00 1.400E+04 / c5h10-1+o = c5h9+oh 2.540E+05 2.56 -1.130E+03 rev / 7.000E+11 0.00 2.990E+04 / c5h10-1+o = pc4h9+hco 1.000E+11 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c5h10-1+o = nc3h7+ch3co 1.000E+11 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c5h10-1+oh = c5h9+h2o 5.120E+06 2.00 -2.980E+02 rev / 2.060E+07 2.16 3.497E+04 / c5h10-1+oh = pc4h9+ch2o 1.000E+11 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c5h10-1+oh = nc3h7+ch3cho 1.000E+11 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c5h10-1+ch3 = c5h9+ch4 1.000E+11 0.00 7.300E+03 rev / 6.000E+11 0.00 1.790E+04 / h2o2+h = h2+ho2 4.820E+13 0.00 7.950E+03 rev / 1.875E+12 0.33 2.426E+04 / hco+o = co2+h 3.000E+13 0.00 0.000E+00 rev / 9.677E+15 0.00 1.102E+05 / ch3+m = ch2+h+m 1.968E+16 0.00 9.252E+04 rev / 2.107E+11 1.00 -1.962E+04 / ch3+h = ch2+h2 9.000E+13 0.00 1.510E+04 rev / 1.818E+13 0.00 1.040E+04 / ch3+oh = ch2+h2o 3.000E+06 2.00 2.500E+03 rev / 2.623E+06 2.00 1.296E+04 / ch+ch4 = c2h4+h 6.000E+13 0.00 0.000E+00 rev / 3.573E+14 0.00 5.548E+04 / ch3oh(+m) = ch2oh+h(+m) 2.690E+16 -0.08 9.894E+04 ! rev / 1.528E+06 2.58 -3.420E+02 / low / 2.34E+40 -6.33 1.031E+05 / troe/ 0.773 693. 5333. 1.00E+15/ ch3co+h = ch2co+h2 2.000E+13 0.00 1.000E-10 rev / 7.270E+09 0.00 8.304E+04 / ch3co+o = ch2co+oh 2.000E+13 0.00 1.000E-10 rev / 7.270E+09 0.00 8.304E+04 / ch3co+ch3 = ch2co+ch4 5.000E+13 0.00 1.000E-10 rev / 7.270E+09 0.00 8.304E+04 / c2h4+o = ch2cho+h 3.390E+06 1.88 1.790E+02 rev / 9.481E+06 1.79 1.605E+04 / c2h5+o = ch3cho+h 5.000E+13 0.00 0.000E+00 rev / 9.000E+13 0.00 7.268E+04 / c2h6+ch = c2h5+ch2 1.100E+14 0.00 -2.600E+02 rev / 3.829E+10 0.56 4.400E+02 / ch2oh+ch2o = ch3oh+hco 1.292E-01 4.56 6.596E+03 rev / 9.630E+03 2.90 1.311E+04 / c3h6+o2 = c3h5-t+ho2 1.400E+12 0.00 6.070E+04 rev / 1.734E+07 1.01 -1.074E+03 / ac5h10 = ic4h7+ch3 7.127E+16 -0.65 7.354E+04 rev / 2.550E+13 -0.32 -1.310E+02 / c2h3+c2h4 = c4h6+h 5.000E+11 0.00 7.300E+03 rev / 1.000E+13 0.00 4.700E+03 / ic5h12 = ic3h7+c2h5 1.691E+19 -0.61 8.462E+04 rev / 4.000E+12 0.00 -5.960E+02 / ic5h12 = sc4h9+ch3 3.310E+15 0.24 8.339E+04 rev / 4.000E+12 0.00 -5.960E+02 / ic5h12 = ic4h9+ch3 7.174E+18 -0.86 8.577E+04 rev / 4.000E+12 0.00 -5.960E+02 / ic5h12 = ac5h11+h 1.469E+19 -0.99 1.032E+05 rev / 3.610E+13 0.00 0.000E+00 / ic5h12 = bc5h11+h 6.411E+20 -1.53 9.884E+04 rev / 3.610E+13 0.00 0.000E+00 / ic5h12 = cc5h11+h 2.185E+20 -1.34 1.006E+05 rev / 3.610E+13 0.00 0.000E+00 / ic5h12 = dc5h11+h 1.469E+19 -0.99 1.032E+05 rev / 3.610E+13 0.00 0.000E+00 / ic5h12+h = ac5h11+h2 1.207E+06 2.54 6.756E+03 rev / 5.595E+04 2.54 1.104E+04 / ic5h12+h = bc5h11+h2 6.020E+05 2.40 2.583E+03 rev / 6.393E+02 2.93 1.119E+04 / ic5h12+h = cc5h11+h2 1.300E+06 2.40 4.471E+03 rev / 4.050E+03 2.74 1.127E+04 / ic5h12+h = dc5h11+h2 9.400E+04 2.75 6.280E+03 rev / 4.357E+03 2.75 1.056E+04 / ic5h12+o = ac5h11+oh 2.697E+07 2.03 5.136E+03 rev / 5.491E+05 2.03 7.321E+03 / ic5h12+o = bc5h11+oh 3.968E+05 2.40 1.150E+03 rev / 1.851E+02 2.93 7.660E+03 / ic5h12+o = cc5h11+oh 5.946E+05 2.44 2.846E+03 rev / 8.137E+02 2.78 7.546E+03 / ic5h12+o = dc5h11+oh 1.046E+06 2.42 4.766E+03 rev / 2.130E+04 2.42 6.951E+03 / ic5h12+oh = ac5h11+h2o 1.054E+10 0.97 1.590E+03 rev / 2.115E+09 0.96 2.103E+04 / ic5h12+oh = bc5h11+h2o 5.730E+10 0.51 6.300E+01 rev / 2.635E+08 1.04 2.382E+04 / ic5h12+oh = cc5h11+h2o 4.680E+07 1.61 -3.500E+01 rev / 6.313E+05 1.95 2.192E+04 / ic5h12+oh = dc5h11+h2o 5.240E+09 0.97 1.590E+03 rev / 1.052E+09 0.96 2.103E+04 / ic5h12+ch3 = ac5h11+ch4 9.067E-01 3.65 7.154E+03 rev / 1.098E+00 3.65 1.191E+04 / ic5h12+ch3 = bc5h11+ch4 6.010E-10 6.36 8.930E+02 rev / 1.667E-11 6.89 9.978E+03 / ic5h12+ch3 = cc5h11+ch4 8.400E+04 2.13 7.574E+03 rev / 6.837E+03 2.47 1.485E+04 / ic5h12+ch3 = dc5h11+ch4 4.520E-01 3.65 7.154E+03 rev / 5.474E-01 3.65 1.191E+04 / ic5h12+ho2 = ac5h11+h2o2 1.680E+13 0.00 2.044E+04 rev / 2.002E+13 -0.33 8.415E+03 / ic5h12+ho2 = bc5h11+h2o2 2.800E+12 0.00 1.601E+04 rev / 7.643E+10 0.21 8.307E+03 / ic5h12+ho2 = cc5h11+h2o2 5.600E+12 0.00 1.769E+04 rev / 4.484E+11 0.01 8.177E+03 / ic5h12+ho2 = dc5h11+h2o2 8.400E+12 0.00 2.044E+04 rev / 1.001E+13 -0.33 8.415E+03 / ic5h12+ch3o = ac5h11+ch3oh 3.200E+11 0.00 7.000E+03 rev / 1.200E+10 0.00 9.200E+03 / ic5h12+ch3o = bc5h11+ch3oh 1.900E+10 0.00 2.800E+03 rev / 1.000E+10 0.00 5.200E+03 / ic5h12+ch3o = cc5h11+ch3oh 1.100E+11 0.00 5.000E+03 rev / 8.910E+09 0.00 7.200E+03 / ic5h12+ch3o = dc5h11+ch3oh 1.580E+11 0.00 7.000E+03 rev / 1.200E+10 0.00 9.200E+03 / ic5h12+o2 = ac5h11+ho2 4.200E+13 0.00 5.281E+04 rev / 3.537E+10 0.32 -3.970E+02 / ic5h12+o2 = bc5h11+ho2 7.000E+12 0.00 4.801E+04 rev / 1.350E+08 0.86 -8.720E+02 / ic5h12+o2 = cc5h11+ho2 1.400E+13 0.00 5.016E+04 rev / 7.924E+08 0.66 -5.320E+02 / ic5h12+o2 = dc5h11+ho2 2.100E+13 0.00 5.281E+04 rev / 1.768E+10 0.32 -3.970E+02 / ic5h12+c2h5 = ac5h11+c2h6 1.000E+11 0.00 1.340E+04 rev / 3.200E+11 0.00 1.230E+04 / ic5h12+c2h5 = bc5h11+c2h6 1.000E+11 0.00 7.900E+03 rev / 3.000E+11 0.00 2.100E+04 / ic5h12+c2h5 = cc5h11+c2h6 5.000E+10 0.00 1.040E+04 rev / 1.000E+11 0.00 1.290E+04 / ic5h12+c2h5 = dc5h11+c2h6 5.000E+10 0.00 1.340E+04 rev / 3.240E+11 0.00 1.230E+04 / ic5h12+c2h3 = ac5h11+c2h4 1.000E+12 0.00 1.800E+04 rev / 2.600E+12 0.00 2.540E+04 / ic5h12+c2h3 = bc5h11+c2h4 2.000E+11 0.00 1.430E+04 rev / 2.500E+12 0.00 2.300E+04 / ic5h12+c2h3 = cc5h11+c2h4 3.980E+11 0.00 1.680E+04 rev / 2.000E+12 0.00 2.420E+04 / ic5h12+c2h3 = dc5h11+c2h4 5.000E+11 0.00 1.800E+04 rev / 2.510E+12 0.00 2.540E+04 / ac5h11 = c3h6+c2h5 1.028E+18 -1.19 3.144E+04 rev / 1.500E+11 0.00 1.060E+04 / ac5h11 = c4h8-1+ch3 1.094E+16 -0.86 2.980E+04 rev / 1.500E+11 0.00 9.200E+03 / ac5h11 = ac5h10+h 4.550E+16 -0.92 3.637E+04 rev / 1.000E+13 0.00 3.200E+03 / ac5h11+o2 = ac5h10+ho2 1.500E-19 0.00 2.000E+03 rev / 2.000E-19 0.00 1.750E+04 / ac5h11 = dc5h11 3.000E+11 0.00 2.110E+04 rev / 3.000E+11 0.00 2.110E+04 / bc5h11 = ic4h8+ch3 1.033E+14 -0.32 2.854E+04 rev / 3.300E+11 0.00 7.200E+03 / bc5h11 = ac5h10+h 1.042E+15 -0.39 3.870E+04 rev / 1.000E+13 0.00 1.200E+03 / bc5h11 = bc5h10+h 2.976E+15 -0.63 3.744E+04 rev / 1.000E+13 0.00 2.900E+03 / bc5h11+o2 = ac5h10+ho2 9.000E-19 0.00 5.020E+03 rev / 2.000E-19 0.00 1.750E+04 / bc5h11+o2 = bc5h10+ho2 3.000E-19 0.00 3.000E+03 rev / 2.000E-19 0.00 1.750E+04 / cc5h11 = c4h8-2+ch3 1.067E+15 -0.77 2.936E+04 rev / 1.500E+11 0.00 9.200E+03 / cc5h11 = bc5h10+h 8.732E+15 -0.83 3.593E+04 rev / 1.000E+13 0.00 3.200E+03 / cc5h11 = cc5h10+h 1.478E+15 -0.56 4.000E+04 rev / 1.000E+13 0.00 2.900E+03 / cc5h11+o2 = bc5h10+ho2 1.500E-19 0.00 2.000E+03 rev / 2.000E-19 0.00 1.750E+04 / cc5h11+o2 = cc5h10+ho2 3.000E-19 0.00 3.000E+03 rev / 2.000E-19 0.00 1.750E+04 / dc5h11 = c2h4+ic3h7 1.138E+15 -0.42 2.701E+04 rev / 3.300E+11 0.00 7.200E+03 / dc5h11 = cc5h10+h 2.199E+16 -0.90 3.749E+04 rev / 1.000E+13 0.00 2.900E+03 / dc5h11+o2 = cc5h10+ho2 3.000E-19 0.00 3.000E+03 rev / 2.000E-19 0.00 1.750E+04 / ac5h10+oh = ic5h9+h2o 1.000E+12 0.00 1.230E+03 rev / 5.000E+12 0.00 2.650E+04 / bc5h10+oh = ic5h9+h2o 1.000E+12 0.00 1.230E+03 rev / 5.000E+12 0.00 2.650E+04 / cc5h10+oh = ic5h9+h2o 1.000E+12 0.00 1.230E+03 rev / 5.000E+12 0.00 2.650E+04 / ac5h10+h = ic5h9+h2 1.000E+12 0.00 3.800E+03 rev / 1.000E+12 0.00 2.500E+04 / bc5h10+h = ic5h9+h2 1.000E+12 0.00 3.800E+03 rev / 1.000E+12 0.00 2.500E+04 / cc5h10+h = ic5h9+h2 1.000E+12 0.00 3.800E+03 rev / 1.000E+12 0.00 2.500E+04 / ac5h10+ch3 = ic5h9+ch4 5.000E+11 0.00 7.300E+03 rev / 6.000E+11 0.00 2.500E+04 / bc5h10+ch3 = ic5h9+ch4 5.000E+11 0.00 7.300E+03 rev / 6.000E+11 0.00 2.500E+04 / cc5h10+ch3 = ic5h9+ch4 5.000E+11 0.00 7.300E+03 rev / 6.000E+11 0.00 2.500E+04 / ac5h10+o = ic5h9+oh 3.700E+05 2.56 -1.130E+03 rev / 1.000E+12 0.00 2.500E+04 / bc5h10+o = ic5h9+oh 3.700E+05 2.56 -1.130E+03 rev / 1.000E+12 0.00 2.500E+04 / cc5h10+o = ic5h9+oh 3.700E+05 2.56 -1.130E+03 rev / 1.000E+12 0.00 2.500E+04 / c5h10-2+oh = nc3h7+ch3cho 2.000E+10 0.00 -4.000E+03 rev / 2.000E+13 0.00 2.000E+04 / c5h10-2+o = c3h6+ch3cho 1.000E+10 0.00 0.000E+00 rev / 1.000E+12 0.00 8.100E+04 / ic5h9 = c3h4-a+c2h5 1.983E+20 -1.63 5.924E+04 rev / 2.000E+11 0.00 8.300E+03 / nc5h12 = ch3+pc4h9 2.426E+21 -1.59 8.699E+04 rev / 4.000E+12 0.00 -5.960E+02 / nc5h12 = nc3h7+c2h5 9.895E+24 -2.45 8.817E+04 rev / 4.000E+12 0.00 -5.960E+02 / nc5h12+h = c5h11-1+h2 1.880E+05 2.75 6.280E+03 rev / 1.043E+01 3.55 9.790E+03 / nc5h12+h = c5h11-2+h2 2.600E+06 2.40 4.471E+03 rev / 6.815E+05 2.22 1.258E+04 / nc5h12+h = c5h11-3+h2 1.300E+06 2.40 4.471E+03 rev / 6.833E+05 2.22 1.258E+04 / nc5h12+oh = c5h11-1+h2o 1.054E+10 0.97 1.590E+03 rev / 2.533E+06 1.77 2.026E+04 / nc5h12+oh = c5h11-2+h2o 9.340E+07 1.61 -3.500E+01 rev / 1.060E+08 1.43 2.323E+04 / nc5h12+oh = c5h11-3+h2o 4.670E+07 1.61 -3.500E+01 rev / 1.063E+08 1.43 2.323E+04 / nc5h12+o = c5h11-1+oh 2.092E+06 2.42 4.766E+03 rev / 5.099E+01 3.23 6.181E+03 / nc5h12+o = c5h11-2+oh 1.189E+06 2.44 2.846E+03 rev / 1.369E+05 2.26 8.862E+03 / nc5h12+ch3 = c5h11-1+ch4 9.040E-01 3.65 7.154E+03 rev / 1.311E-03 4.45 1.114E+04 / nc5h12+ch3 = c5h11-2+ch4 1.680E+05 2.13 7.574E+03 rev / 1.150E+06 1.96 1.617E+04 / nc5h12+ch3 = c5h11-3+ch4 8.400E+04 2.13 7.574E+03 rev / 1.153E+06 1.96 1.617E+04 / nc5h12+ho2 = c5h11-1+h2o2 1.680E+13 0.00 2.044E+04 rev / 2.396E+10 0.48 7.645E+03 / nc5h12+ho2 = c5h11-2+h2o2 1.120E+13 0.00 1.769E+04 rev / 7.545E+13 -0.50 9.493E+03 / nc5h12+ho2 = c5h11-3+h2o2 5.600E+12 0.00 1.769E+04 rev / 7.565E+13 -0.50 9.495E+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 / 1.500E+11 0.00 1.230E+04 / nc5h12+c5h11-1 = c5h11-3+nc5h12 5.000E+10 0.00 1.040E+04 rev / 1.500E+11 0.00 1.230E+04 / nc5h12+c5h11-2 = c5h11-3+nc5h12 5.000E+10 0.00 1.040E+04 rev / 1.000E+11 0.00 1.040E+04 / nc5h12+o = c5h11-3+oh 5.946E+05 2.44 2.846E+03 rev / 1.373E+05 2.26 8.864E+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 5.281E+04 rev / 4.234E+07 1.13 -1.167E+03 / nc5h12+o2 = c5h11-2+ho2 2.800E+13 0.00 5.016E+04 rev / 1.333E+11 0.15 7.840E+02 / nc5h12+o2 = c5h11-3+ho2 1.400E+13 0.00 5.016E+04 rev / 1.337E+11 0.15 7.860E+02 / c5h11-1 = c2h4+nc3h7 7.972E+17 -1.44 2.979E+04 rev / 3.300E+11 0.00 7.200E+03 / c5h11-1 = h+c5h10-1 3.483E+15 -0.66 3.788E+04 rev / 1.000E+13 0.00 2.900E+03 / c5h11-1+o2 = c5h10-1+ho2 3.000E-19 0.00 3.000E+03 rev / 2.000E-19 0.00 1.750E+04 / 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 3.026E+21 -2.26 3.096E+04 rev / 3.300E+11 0.00 7.200E+03 / c5h11-2 = c5h10-1+h 1.645E+19 -1.64 4.078E+04 rev / 1.000E+13 0.00 1.200E+03 / c5h11-2 = c5h10-2+h 4.729E+20 -2.24 3.963E+04 rev / 1.000E+13 0.00 2.900E+03 / 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 = c4h8-1+ch3 6.462E+19 -1.93 3.073E+04 rev / 3.300E+11 0.00 7.200E+03 / c5h11-3 = c5h10-2+h 9.483E+20 -2.24 3.963E+04 rev / 1.000E+13 0.00 2.900E+03 / c5h11-3+o2 = c5h10-2+ho2 3.000E-19 0.00 3.000E+03 rev / 2.000E-19 0.00 1.750E+04 / c5h10-2 = ch3+c4h7 1.000E+16 0.00 7.100E+04 rev / 1.000E+13 0.00 0.000E+00 / c5h10-2+h = c5h9+h2 2.900E+13 0.00 4.000E+03 rev / 1.000E+12 0.00 1.400E+04 / c5h10-2+o = c5h9+oh 2.430E+05 2.56 -1.130E+03 rev / 7.000E+11 0.00 2.990E+04 / c5h10-2+oh = c5h9+h2o 4.300E+13 0.00 3.060E+03 rev / 5.000E+12 0.00 2.650E+04 / c5h10-2+ch3 = c5h9+ch4 1.000E+11 0.00 8.200E+03 rev / 6.000E+11 0.00 1.880E+04 / neoc5h12 = tc4h9+ch3 1.735E+22 -1.62 8.402E+04 rev / 4.000E+12 0.00 -5.960E+02 / neoc5h12 = neoc5h11+h 1.513E+19 -0.83 1.020E+05 rev / 1.000E+14 0.00 0.000E+00 / neoc5h12+h = neoc5h11+h2 9.788E+05 2.77 8.147E+03 rev / 1.220E+05 2.60 1.357E+04 / neoc5h12+o = neoc5h11+oh 1.140E+04 3.05 3.123E+03 rev / 6.243E+02 2.88 6.447E+03 / neoc5h12+oh = neoc5h11+h2o 3.162E+07 1.80 2.981E+02 rev / 1.707E+07 1.63 2.087E+04 / neoc5h12+ch3 = neoc5h11+ch4 5.680E-14 8.06 4.150E+03 rev / 1.850E-13 7.89 1.005E+04 / neoc5h12+ho2 = neoc5h11+h2o2 3.360E+13 0.00 2.043E+04 rev / 1.077E+14 -0.50 9.541E+03 / neoc5h12+ch3o = neoc5h11+ch3oh 6.400E+11 0.00 7.000E+03 rev / 1.200E+10 0.00 9.200E+03 / neoc5h12+o2 = neoc5h11+ho2 4.950E+13 0.00 4.900E+04 rev / 2.500E+12 0.00 0.000E+00 / neoc5h12+c2h5 = neoc5h11+c2h6 2.000E+11 0.00 1.340E+04 rev / 3.200E+11 0.00 1.230E+04 / neoc5h12+c2h3 = neoc5h11+c2h4 2.000E+12 0.00 1.800E+04 rev / 2.600E+12 0.00 2.540E+04 / neoc5h11 = ic4h8+ch3 3.056E+17 -1.20 3.229E+04 rev / 1.350E+11 0.00 1.160E+04 / ac5h10+oh = sc4h9+ch2o 2.000E+10 0.00 -4.000E+03 rev / 0.000E+00 0.00 2.000E+04 / bc5h10+oh = ic3h7+ch3cho 2.000E+10 0.00 -4.000E+03 rev / 0.000E+00 0.00 2.000E+04 / cc5h10+oh = ic4h9+ch2o 2.000E+10 0.00 -4.000E+03 rev / 0.000E+00 0.00 2.000E+04 / ac5h10+o = sc4h9+hco 2.000E+10 0.00 -1.050E+03 rev / 0.000E+00 2.34 8.030E+04 / ac5h10+o = ic3h7+ch3co 2.000E+10 0.00 -1.050E+03 rev / 0.000E+00 2.34 8.030E+04 / ac5h10+o = ic4h9+hco 2.000E+10 0.00 -1.050E+03 rev / 0.000E+00 2.34 8.030E+04 / nc5h12 = c5h11-1+h 1.227E+22 -1.80 1.039E+05 rev / 3.610E+13 0.00 0.000E+00 / nc5h12 = c5h11-2+h 2.597E+18 -0.82 9.933E+04 rev / 3.610E+13 0.00 0.000E+00 / nc5h12 = c5h11-3+h 1.295E+18 -0.82 9.933E+04 rev / 3.610E+13 0.00 0.000E+00 / ic5h12+ac5h11 = bc5h11+ic5h12 2.500E+10 0.00 7.900E+03 rev / 1.500E+11 0.00 1.230E+04 / ic5h12+ac5h11 = cc5h11+ic5h12 5.000E+10 0.00 1.040E+04 rev / 1.500E+11 0.00 1.230E+04 / ic5h12+ac5h11 = dc5h11+ic5h12 7.500E+10 0.00 1.230E+04 rev / 1.500E+11 0.00 1.230E+04 / ic5h12+bc5h11 = cc5h11+ic5h12 5.000E+10 0.00 1.040E+04 rev / 2.500E+10 0.00 7.900E+03 / ic5h12+bc5h11 = dc5h11+ic5h12 7.500E+10 0.00 1.230E+04 rev / 2.500E+10 0.00 7.900E+03 / ic5h12+cc5h11 = dc5h11+ic5h12 7.500E+10 0.00 1.230E+04 rev / 5.000E+10 0.00 1.040E+04 / c4h10+pc4h9 = sc4h9+c4h10 1.000E+11 0.00 1.040E+04 rev / 1.500E+11 0.00 1.230E+04 / ic4h10+ic4h9 = tc4h9+ic4h10 2.500E+10 0.00 7.900E+03 rev / 2.250E+11 0.00 1.230E+04 / c2h5o+m = ch3+ch2o+m 1.350E+38 -6.96 2.380E+04 rev / 6.442E+36 -6.99 1.685E+04 / c2h5oh+oh = c2h5o+h2o 7.460E+11 0.30 1.634E+03 rev / 3.956E+13 -0.14 1.852E+04 / c2h5oh+h = c2h5o+h2 1.500E+07 1.60 3.038E+03 rev / 1.837E+08 1.17 4.772E+03 / c2h5oh+o = c2h5o+oh 1.580E+07 2.00 4.448E+03 rev / 8.500E+07 1.56 4.087E+03 / c2h5oh+ch3 = c2h5o+ch4 1.340E+02 2.92 7.452E+03 rev / 4.288E+04 2.48 9.666E+03 / sc2h4oh+o2 = ch3cho+ho2 3.810E+06 2.00 1.641E+03 rev / 6.153E+05 2.24 2.297E+04 / c2h5o+o2 = ch3cho+ho2 4.280E+10 0.00 1.097E+03 rev / 3.872E+08 0.44 3.188E+04 / h2o2+o2 = ho2+ho2 1.839E+14 -0.66 3.955E+04 rev / 1.300E+11 0.00 -1.629E+03 / DUPLICATE c2h3+o2 = ch2cho+o 3.500E+14 -0.61 5.260E+03 rev / 2.589E+12 0.12 6.459E+03 / c2h5o2 = c2h5+o2 4.930E+50 -11.50 4.225E+04 rev / 1.090E+48 -11.54 1.022E+04 / ch3o2+m = ch3+o2+m 4.343E+27 -3.42 3.047E+04 rev / 5.440E+25 -3.30 0.000E+00 / ch3o2h = ch3o+oh 6.310E+14 0.00 4.230E+04 rev / 1.166E+11 0.60 -1.771E+03 / c2h5o2h = c2h5o+oh 6.310E+14 0.00 4.230E+04 rev / 8.314E+06 1.70 -3.207E+03 / c3h2+o2 = hcco+co+h 5.000E+13 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / ch3o2+ch2o = ch3o2h+hco 1.990E+12 0.00 1.167E+04 rev / 8.504E+12 -0.50 7.009E+03 / c2h5o2+ch2o = c2h5o2h+hco 1.990E+12 0.00 1.167E+04 rev / 8.422E+12 -0.51 6.605E+03 / c2h4+ch3o2 = c2h3+ch3o2h 1.130E+13 0.00 3.043E+04 rev / 3.000E+12 0.00 1.150E+04 / c2h4+c2h5o2 = c2h3+c2h5o2h 1.130E+13 0.00 3.043E+04 rev / 3.000E+12 0.00 1.150E+04 / ch4+ch3o2 = ch3+ch3o2h 1.810E+11 0.00 1.848E+04 rev / 3.708E+11 -0.50 -1.327E+03 / ch4+c2h5o2 = ch3+c2h5o2h 1.810E+11 0.00 1.848E+04 rev / 3.673E+11 -0.51 -1.731E+03 / ch3oh+ch3o2 = ch2oh+ch3o2h 1.810E+12 0.00 1.371E+04 rev / 1.038E+08 1.16 2.542E+03 / ch3oh+c2h5o2 = ch2oh+c2h5o2h 1.810E+12 0.00 1.371E+04 rev / 1.028E+08 1.15 2.138E+03 / c2h5+ho2 = c2h5o+oh 3.200E+13 0.00 0.000E+00 rev / 3.075E+15 -0.32 2.749E+04 / ch3o2+ch3 = ch3o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 2.971E+16 -0.93 2.831E+04 / ch3o2+c2h5 = ch3o+c2h5o 7.000E+12 0.00 -1.000E+03 rev / 6.569E+16 -0.90 3.126E+04 / ! ch3o2+ho2 = ch3o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.156E+13 -0.83 3.488E+04 / ! ch3o2+ho2 = ch3o2h+o2 1.75E+11 0.00 -1.711E+03 ch3o2+ho2 = ch3o2h+o2 2.47E+11 0.0 -6568. !94BAU/CO h2o2+oh = h2o+ho2 5.800E+14 0.00 9.560E+03 rev / 9.771E+13 0.33 4.102E+04 / DUPLICATE ! c2h5o2+ho2 = c2h5o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.106E+13 -0.83 3.448E+04 / ! c2h5o2+ho2 = c2h5o2h+o2 1.75E+11 0.00 -1.711E+03 c2h5o2+ho2 = c2h5o2h+o2 1.63E+11 0.0 -8314. !97ATK/BAU c2h5o2+c2h5o2 = c2h5o+c2h5o+o2 2.49E+12 -0.5072 1098. !CVN c2h5o2+c2h5o2 = c2h5oh+ch3cho+o2 2.12E+11 -0.7785 -959. !CVN ch3o2+c2h5o2 = ch3o+c2h5o+o2 1.400E+16 -1.61 1.860E+03 ch3o2+ch3o2 = ch2o+ch3oh+o2 3.110E+14 -1.61 -1.051E+03 !rev / 0.000E+00 0.00 0.000E+00 / ch3o2+ch3o2 = o2+ch3o+ch3o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / c2h6+ch3o2 = c2h5+ch3o2h 1.700E+13 0.00 2.046E+04 rev / 7.500E+11 0.00 1.280E+03 / c2h6+c2h5o2 = c2h5+c2h5o2h 1.700E+13 0.00 2.046E+04 rev / 7.500E+11 0.00 1.280E+03 / o2c2h4oh = pc2h4oh+o2 3.900E+16 -1.00 3.000E+04 rev / 1.200E+11 0.00 -1.100E+03 / o2c2h4oh = oh+ch2o+ch2o 1.250E+10 0.00 1.890E+04 !rev / 0.000E+00 0.00 0.000E+00 / c2h5o2 = c2h4o2h 5.640E+47 -11.44 3.732E+04 rev / 6.990E+48 -12.22 2.585E+04 / c2h4o2h = c2h4o1-2+oh 4.250E+22 -4.18 2.235E+04 !rev / 0.000E+00 0.00 0.000E+00 / ch3co3 = ch3co+o2 4.625E+19 -1.90 3.956E+04 rev / 1.200E+11 0.00 -1.100E+03 / ch3co2+m = ch3+co2+m 4.400E+15 0.00 1.050E+04 rev / 9.648E+12 0.20 2.104E+04 / ch3co3h = ch3co2+oh 5.010E+14 0.00 4.015E+04 rev / 1.738E+08 1.57 1.305E+03 / ! ch3co3+ho2 = ch3co3h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 4.093E+12 -0.33 3.904E+04 / ch3co3+ho2 = ch3co3h+o2 1.75E+11 0.00 -1.711E+03 c2h5o+m = ch3cho+h+m 1.160E+35 -5.89 2.527E+04 rev / 3.063E+30 -4.78 6.100E+03 / h2o2+ch3co3 = ho2+ch3co3h 2.410E+12 0.00 9.936E+03 rev / 3.984E+11 0.32 1.107E+04 / ch4+ch3co3 = ch3+ch3co3h 1.810E+11 0.00 1.848E+04 rev / 2.944E+10 0.00 2.831E+03 / c2h4+ch3co3 = c2h3+ch3co3h 1.130E+13 0.00 3.043E+04 rev / 3.264E+15 -0.83 1.591E+04 / c2h6+ch3co3 = c2h5+ch3co3h 1.700E+13 0.00 2.046E+04 rev / 1.767E+10 0.56 8.980E+03 / ch2o+ch3co3 = hco+ch3co3h 1.990E+12 0.00 1.167E+04 rev / 6.752E+11 0.00 1.117E+04 / c3h6+ch3co3 = c3h5-a+ch3co3h 3.240E+11 0.00 1.490E+04 rev / 2.000E+10 0.00 1.500E+04 / ch3o2+ch3cho = ch3o2h+ch3co 3.010E+12 0.00 1.193E+04 rev / 2.519E+13 -0.51 8.991E+03 / ch3cho+ch3co3 = ch3co+ch3co3h 3.010E+12 0.00 1.193E+04 rev / 2.000E+12 -0.02 1.315E+04 / c2h3co = c2h3+co 3.043E+14 -0.46 3.051E+04 rev / 1.510E+11 0.00 4.810E+03 / c2h3cho+oh = c2h3co+h2o 9.240E+06 1.50 -9.620E+02 rev / 2.147E+07 1.48 3.551E+04 / c2h3cho+h = c2h3co+h2 1.340E+13 0.00 3.300E+03 rev / 7.191E+12 -0.02 2.462E+04 / c2h3cho+o = c2h3co+oh 5.940E+12 0.00 1.868E+03 rev / 1.400E+12 -0.02 2.109E+04 / c2h3cho+ho2 = c2h3co+h2o2 3.010E+12 0.00 1.193E+04 rev / 4.152E+13 -0.35 1.694E+04 / c2h3cho+ch3 = c2h3co+ch4 2.608E+06 1.78 5.911E+03 rev / 3.656E+07 1.76 2.771E+04 / c2h3cho+ch3o2 = c2h3co+ch3o2h 3.010E+12 0.00 1.193E+04 rev / 8.645E+13 -0.53 1.392E+04 / c3h5o = c2h3cho+h 1.000E+14 0.00 2.910E+04 rev / 7.714E+11 0.48 1.775E+04 / c3h5o = c2h3+ch2o 2.028E+12 0.09 2.356E+04 rev / 1.500E+11 0.00 1.060E+04 / c3h5o+o2 = c2h3cho+ho2 1.000E+12 0.00 6.000E+03 rev / 1.288E+11 0.00 3.200E+04 / c3h5-a+ho2 = c3h5o+oh 7.000E+12 0.00 -1.000E+03 rev / 2.041E+13 -0.16 1.226E+04 / c3h5-a+ch3o2 = c3h5o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.994E+15 -0.74 1.702E+04 / c3h6+ho2 = c3h6o1-2+oh 1.290E+12 0.00 1.490E+04 rev / 1.000E-10 0.00 0.000E+00 / c3h6+ch3o2 = c3h5-a+ch3o2h 3.240E+11 0.00 1.490E+04 rev / 2.000E+10 0.00 1.500E+04 / c3h6o1-2 = c2h4+ch2o 6.000E+14 0.00 6.000E+04 rev / 2.970E+11 0.00 5.000E+04 / c3h6o1-2+oh = ch2o+c2h3+h2o 5.000E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c3h6o1-2+h = ch2o+c2h3+h2 2.630E+07 2.00 5.000E+03 !rev / 0.000E+00 0.00 0.000E+00 / c3h6o1-2+o = ch2o+c2h3+oh 8.430E+13 0.00 5.200E+03 !rev / 0.000E+00 0.00 0.000E+00 / c3h6o1-2+ho2 = ch2o+c2h3+h2o2 1.000E+13 0.00 1.500E+04 !rev / 0.000E+00 0.00 0.000E+00 / c3h6o1-2+ch3o2 = ch2o+c2h3+ch3o2h 1.000E+13 0.00 1.900E+04 !rev / 0.000E+00 0.00 0.000E+00 / c3h6o1-2+ch3 = ch2o+c2h3+ch4 2.000E+11 0.00 1.000E+04 !rev / 0.000E+00 0.00 0.000E+00 / c2h4o2h = c2h4+ho2 9.290E+30 -6.10 1.993E+04 rev / 1.906E+27 -4.96 1.451E+04 / c2h4+ch3o2 = c2h4o1-2+ch3o 2.820E+12 0.00 1.711E+04 !rev / 0.000E+00 0.00 0.000E+00 / c2h4+c2h5o2 = c2h4o1-2+c2h5o 2.820E+12 0.00 1.711E+04 !rev / 0.000E+00 0.00 0.000E+00 / c2h4o1-2 = ch3+hco 3.630E+13 0.00 5.720E+04 rev / 4.818E+09 0.02 2.122E+03 / c2h4o1-2 = ch3cho 7.407E+12 0.00 5.380E+04 rev / 1.285E+11 0.16 7.927E+04 / c2h4o1-2+oh = c2h3o1-2+h2o 1.780E+13 0.00 3.610E+03 rev / 1.195E+12 0.16 2.695E+04 / c2h4o1-2+h = c2h3o1-2+h2 8.000E+13 0.00 9.680E+03 rev / 1.240E+12 0.16 1.786E+04 / c2h4o1-2+ho2 = c2h3o1-2+h2o2 1.130E+13 0.00 3.043E+04 rev / 4.502E+12 -0.17 2.230E+04 / c2h4o1-2+ch3o2 = c2h3o1-2+ch3o2h 1.130E+13 0.00 3.043E+04 rev / 9.376E+12 -0.34 1.928E+04 / c2h4o1-2+c2h5o2 = c2h3o1-2+c2h5o2h 1.130E+13 0.00 3.043E+04 rev / 9.286E+12 -0.34 1.888E+04 / c2h4o1-2+ch3 = c2h3o1-2+ch4 1.070E+12 0.00 1.183E+04 rev / 4.334E+11 0.16 2.049E+04 / c2h4o1-2+ch3o = c2h3o1-2+ch3oh 1.200E+11 0.00 6.750E+03 rev / 8.969E+08 0.19 1.320E+04 / c3h6ooh1-2 = c3h6o1-2+oh 1.250E+15 -1.19 1.758E+04 rev / 4.965E+08 1.03 2.909E+04 / c3h6ooh1-3 = c3h6o1-3+oh 4.310E+15 -1.31 1.824E+04 rev / 1.192E+18 -1.52 3.377E+04 / c3h6ooh2-1 = c3h6o1-2+oh 3.460E+16 -1.61 1.887E+04 rev / 2.787E+17 -1.52 3.309E+04 / c3h6ooh1-2 = c3h6+ho2 5.500E+14 -0.85 1.526E+04 rev / 6.466E+10 0.20 8.279E+03 / c3h6ooh2-1 = c3h6+ho2 2.440E+19 -2.14 1.823E+04 rev / 5.818E+22 -3.23 1.396E+04 / c3h6ooh1-2o2 = c3h6ooh1-2+o2 2.391E+25 -2.94 4.010E+04 rev / 5.000E+12 0.00 0.000E+00 / c3h6ooh1-3o2 = c3h6ooh1-3+o2 2.853E+20 -1.63 3.569E+04 rev / 4.520E+12 0.00 0.000E+00 / c3h6ooh2-1o2 = c3h6ooh2-1+o2 5.227E+22 -2.24 3.782E+04 rev / 4.520E+12 0.00 0.000E+00 / c3h6ooh1-2o2 = c3ket12+oh 2.000E+11 0.00 2.640E+04 rev / 1.481E+05 1.14 4.889E+04 / c3h6ooh1-3o2 = c3ket13+oh 2.500E+10 0.00 2.140E+04 rev / 6.568E+03 1.31 4.471E+04 / c3h6ooh2-1o2 = c3ket21+oh 1.000E+11 0.00 2.385E+04 rev / 2.238E+03 1.65 4.972E+04 / c3h6ooh1-3 = oh+ch2o+c2h4 1.160E+17 -1.10 3.257E+04 !rev / 0.000E+00 0.00 0.000E+00 / nc3h7o = c2h5+ch2o 1.394E+16 -0.87 1.977E+04 rev / 1.000E+11 0.00 1.190E+04 / ic3h7o = ch3+ch3cho 3.845E+17 -1.25 2.049E+04 rev / 1.500E+11 0.00 1.290E+04 / ic3h7o = ch3coch3+h 2.000E+14 0.00 2.150E+04 rev / 7.888E+12 0.25 6.810E+03 / nc3h7o = c2h5cho+h 2.510E+14 0.00 2.340E+04 rev / 4.149E+09 1.14 4.470E+03 / ic3h7o+o2 = ch3coch3+ho2 9.090E+09 0.00 3.900E+02 rev / 1.000E+11 0.00 3.200E+04 / nc3h7o2h = nc3h7o+oh 1.500E+16 0.00 4.250E+04 rev / 1.744E+08 1.72 -3.025E+03 / ic3h7o2h = ic3h7o+oh 9.450E+15 0.00 4.160E+04 rev / 1.362E+08 1.69 -4.185E+03 / nc3h7o2+ch2o = nc3h7o2h+hco 5.600E+12 0.00 1.360E+04 rev / 8.000E+11 0.00 1.000E+04 / nc3h7o2+ch3cho = nc3h7o2h+ch3co 2.800E+12 0.00 1.360E+04 rev / 1.000E+12 0.00 1.000E+04 / ic3h7o2+ch2o = ic3h7o2h+hco 5.600E+12 0.00 1.360E+04 rev / 8.000E+11 0.00 1.000E+04 / ic3h7o2+ch3cho = ic3h7o2h+ch3co 2.800E+12 0.00 1.360E+04 rev / 1.000E+12 0.00 1.000E+04 / ! nc3h7o2+ho2 = nc3h7o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.104E+13 -0.83 3.447E+04 / nc3h7o2+ho2 = nc3h7o2h+o2 1.75E+11 0.00 -1.711E+03 ! ic3h7o2+ho2 = ic3h7o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.123E+13 -0.83 3.447E+04 / ic3h7o2+ho2 = ic3h7o2h+o2 1.75E+11 0.00 -1.711E+03 c2h4+nc3h7o2 = c2h3+nc3h7o2h 1.130E+13 0.00 3.043E+04 rev / 3.000E+12 0.00 1.150E+04 / c2h4+ic3h7o2 = c2h3+ic3h7o2h 1.130E+13 0.00 3.043E+04 rev / 3.000E+12 0.00 1.150E+04 / ch3oh+nc3h7o2 = ch2oh+nc3h7o2h 6.300E+12 0.00 1.936E+04 rev / 1.000E+09 0.00 1.000E+04 / ch3oh+ic3h7o2 = ch2oh+ic3h7o2h 6.300E+12 0.00 1.936E+04 rev / 1.000E+09 0.00 1.000E+04 / c2h3cho+nc3h7o2 = c2h3co+nc3h7o2h 2.800E+12 0.00 1.360E+04 rev / 1.000E+12 0.00 1.000E+04 / c2h3cho+ic3h7o2 = c2h3co+ic3h7o2h 2.800E+12 0.00 1.360E+04 rev / 1.000E+12 0.00 1.000E+04 / ch4+nc3h7o2 = ch3+nc3h7o2h 1.120E+13 0.00 2.464E+04 rev / 7.430E+11 0.00 5.500E+03 / ch4+ic3h7o2 = ch3+ic3h7o2h 1.120E+13 0.00 2.464E+04 rev / 7.430E+11 0.00 5.500E+03 / ch3+oh = ch2(s)+h2o 2.650E+13 0.00 2.186E+03 rev / 3.236E+10 0.89 1.211E+03 / ch3oh+o2 = ch2oh+ho2 2.050E+13 0.00 4.490E+04 rev / 3.989E+05 1.99 -4.424E+03 / nc3h7o2+ch3o2 = nc3h7o+ch3o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ic3h7o2+ch3o2 = ic3h7o+ch3o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / h2+nc3h7o2 = h+nc3h7o2h 3.010E+13 0.00 2.603E+04 rev / 4.800E+13 0.00 7.950E+03 / h2+ic3h7o2 = h+ic3h7o2h 3.010E+13 0.00 2.603E+04 rev / 4.800E+13 0.00 7.950E+03 / nc3h7o2 = c3h6ooh1-2 2.000E+11 0.00 2.685E+04 rev / 1.905E+12 -0.17 1.765E+04 / nc3h7o2 = c3h6ooh1-3 3.750E+10 0.00 2.440E+04 rev / 5.312E+12 -0.56 1.118E+04 / ic3h7o2 = c3h6ooh2-1 6.000E+11 0.00 2.940E+04 rev / 3.741E+09 0.12 1.181E+04 / ic3h7o2+c2h6 = ic3h7o2h+c2h5 1.700E+13 0.00 2.046E+04 rev / 2.211E+11 0.06 4.410E+03 / nc3h7o2+c2h6 = nc3h7o2h+c2h5 1.700E+13 0.00 2.046E+04 rev / 2.203E+11 0.06 4.410E+03 / ic3h7o2+c2h5cho = ic3h7o2h+c2h5co 2.000E+11 0.00 9.500E+03 rev / 5.000E+09 0.00 1.000E+04 / nc3h7o2+c2h5cho = nc3h7o2h+c2h5co 2.000E+11 0.00 9.500E+03 rev / 5.000E+09 0.00 1.000E+04 / ic3h7o2+ch3co3 = ic3h7o+ch3co2+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / nc3h7o2+ch3co3 = nc3h7o+ch3co2+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ic3h7o2+c2h5o2 = ic3h7o+c2h5o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / nc3h7o2+c2h5o2 = nc3h7o+c2h5o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ic3h7o2+ic3h7o2 = o2+ic3h7o+ic3h7o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / nc3h7o2+nc3h7o2 = o2+nc3h7o+nc3h7o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ic3h7o2+nc3h7o2 = ic3h7o+nc3h7o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ic3h7o2+ch3 = ic3h7o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 2.303E+12 0.16 2.619E+04 / ic3h7o2+c2h5 = ic3h7o+c2h5o 7.000E+12 0.00 -1.000E+03 rev / 5.092E+12 0.18 2.913E+04 / ic3h7o2+ic3h7 = ic3h7o+ic3h7o 7.000E+12 0.00 -1.000E+03 rev / 8.312E+10 0.74 2.964E+04 / ic3h7o2+nc3h7 = ic3h7o+nc3h7o 7.000E+12 0.00 -1.000E+03 rev / 1.338E+13 0.07 2.962E+04 / ic3h7o2+pc4h9 = ic3h7o+pc4h9o 7.000E+12 0.00 -1.000E+03 rev / 2.306E+13 0.02 2.936E+04 / ic3h7o2+sc4h9 = ic3h7o+sc4h9o 7.000E+12 0.00 -1.000E+03 rev / 5.405E+10 0.69 2.932E+04 / ic3h7o2+ic4h9 = ic3h7o+ic4h9o 7.000E+12 0.00 -1.000E+03 rev / 9.558E+13 -0.21 2.932E+04 / ic3h7o2+tc4h9 = ic3h7o+tc4h9o 7.000E+12 0.00 -1.000E+03 rev / 2.671E+17 -1.12 3.213E+04 / ic3h7o2+c3h5-a = ic3h7o+c3h5o 7.000E+12 0.00 -1.000E+03 rev / 1.546E+11 0.34 1.490E+04 / ic3h7o2+c4h7 = ic3h7o+c4h7o 7.000E+12 0.00 -1.000E+03 rev / 7.631E+08 0.77 1.953E+04 / ic3h7o2+ic4h7 = ic3h7o+ic4h7o 7.000E+12 0.00 -1.000E+03 rev / 1.652E+11 0.33 1.469E+04 / nc3h7o2+ch3 = nc3h7o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.851E+12 0.19 2.645E+04 / nc3h7o2+c2h5 = nc3h7o+c2h5o 7.000E+12 0.00 -1.000E+03 rev / 4.093E+12 0.22 2.939E+04 / nc3h7o2+ic3h7 = nc3h7o+ic3h7o 7.000E+12 0.00 -1.000E+03 rev / 6.680E+10 0.77 2.990E+04 / nc3h7o2+nc3h7 = nc3h7o+nc3h7o 7.000E+12 0.00 -1.000E+03 rev / 1.075E+13 0.10 2.988E+04 / nc3h7o2+pc4h9 = nc3h7o+pc4h9o 7.000E+12 0.00 -1.000E+03 rev / 1.853E+13 0.05 2.962E+04 / nc3h7o2+sc4h9 = nc3h7o+sc4h9o 7.000E+12 0.00 -1.000E+03 rev / 4.344E+10 0.72 2.958E+04 / nc3h7o2+ic4h9 = nc3h7o+ic4h9o 7.000E+12 0.00 -1.000E+03 rev / 7.681E+13 -0.18 2.958E+04 / nc3h7o2+tc4h9 = nc3h7o+tc4h9o 7.000E+12 0.00 -1.000E+03 rev / 2.147E+17 -1.09 3.239E+04 / nc3h7o2+c3h5-a = nc3h7o+c3h5o 7.000E+12 0.00 -1.000E+03 rev / 1.242E+11 0.37 1.516E+04 / nc3h7o2+c4h7 = nc3h7o+c4h7o 7.000E+12 0.00 -1.000E+03 rev / 6.133E+08 0.80 1.979E+04 / nc3h7o2+ic4h7 = nc3h7o+ic4h7o 7.000E+12 0.00 -1.000E+03 rev / 1.328E+11 0.37 1.495E+04 / c3h6+c2h5o2 = c3h5-a+c2h5o2h 3.240E+11 0.00 1.490E+04 rev / 2.000E+10 0.00 1.500E+04 / c3h6+nc3h7o2 = c3h5-a+nc3h7o2h 3.240E+11 0.00 1.490E+04 rev / 2.000E+10 0.00 1.500E+04 / c3h6+ic3h7o2 = c3h5-a+ic3h7o2h 3.240E+11 0.00 1.490E+04 rev / 2.000E+10 0.00 1.500E+04 / ic4h9o2+c3h6 = ic4h9o2h+c3h5-a 3.240E+11 0.00 1.490E+04 rev / 2.000E+10 0.00 1.500E+04 / tc4h9o2+c3h6 = tc4h9o2h+c3h5-a 3.240E+11 0.00 1.490E+04 rev / 2.000E+10 0.00 1.500E+04 / nc3h7o2 = nc3h7+o2 3.364E+19 -1.32 3.576E+04 rev / 4.520E+12 0.00 0.000E+00 / ic3h7o2 = ic3h7+o2 2.803E+17 -0.62 3.604E+04 rev / 7.540E+12 0.00 0.000E+00 / nc3h7+ho2 = nc3h7o+oh 7.000E+12 0.00 -1.000E+03 rev / 1.767E+15 -0.44 2.698E+04 / ic3h7+ho2 = ic3h7o+oh 7.000E+12 0.00 -1.000E+03 rev / 1.098E+13 0.23 2.700E+04 / ch3o2+nc3h7 = ch3o+nc3h7o 7.000E+12 0.00 -1.000E+03 rev / 1.725E+17 -1.02 3.174E+04 / ch3o2+ic3h7 = ch3o+ic3h7o 7.000E+12 0.00 -1.000E+03 rev / 1.072E+15 -0.35 3.176E+04 / ch3o2+c3h8 = ch3o2h+nc3h7 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / ch3o2+c3h8 = ch3o2h+ic3h7 2.000E+12 0.00 1.700E+04 rev / 5.000E+11 0.00 6.500E+03 / c2h5o2+c3h8 = c2h5o2h+nc3h7 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / c2h5o2+c3h8 = c2h5o2h+ic3h7 2.000E+12 0.00 1.700E+04 rev / 5.000E+11 0.00 6.500E+03 / nc3h7o2+c3h8 = nc3h7o2h+nc3h7 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / nc3h7o2+c3h8 = nc3h7o2h+ic3h7 2.000E+12 0.00 1.700E+04 rev / 5.000E+11 0.00 6.500E+03 / ic3h7o2+c3h8 = ic3h7o2h+nc3h7 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / ic3h7o2+c3h8 = ic3h7o2h+ic3h7 2.000E+12 0.00 1.700E+04 rev / 5.000E+11 0.00 6.500E+03 / pc4h9o2+c3h8 = pc4h9o2h+nc3h7 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / pc4h9o2+c3h8 = pc4h9o2h+ic3h7 2.000E+12 0.00 1.700E+04 rev / 5.000E+11 0.00 6.500E+03 / sc4h9o2+c3h8 = sc4h9o2h+nc3h7 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / sc4h9o2+c3h8 = sc4h9o2h+ic3h7 2.000E+12 0.00 1.700E+04 rev / 5.000E+11 0.00 6.500E+03 / c3h8+ch3co3 = ic3h7+ch3co3h 2.000E+12 0.00 1.700E+04 rev / 2.000E+10 0.00 1.000E+04 / c3h8+ch3co3 = nc3h7+ch3co3h 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / c3h6o1-3 = c2h4+ch2o 6.000E+14 0.00 6.000E+04 rev / 2.970E+11 0.00 3.108E+04 / c3h6o1-3+oh = ch2o+c2h3+h2o 5.000E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c3h6o1-3+o = ch2o+c2h3+oh 8.430E+13 0.00 5.200E+03 !rev / 0.000E+00 0.00 0.000E+00 / c3h6o1-3+h = ch2o+c2h3+h2 2.630E+07 2.00 5.000E+03 !rev / 0.000E+00 0.00 0.000E+00 / c3h6o1-3+ch3o2 = ch2o+c2h3+ch3o2h 1.000E+13 0.00 1.900E+04 !rev / 0.000E+00 0.00 0.000E+00 / c3h6o1-3+ho2 = ch2o+c2h3+h2o2 1.000E+13 0.00 1.500E+04 !rev / 0.000E+00 0.00 0.000E+00 / c3h6o1-3+ch3 = ch2o+c2h3+ch4 2.000E+11 0.00 1.000E+04 !rev / 0.000E+00 0.00 0.000E+00 / ic4h8o+oh = ic3h6cho+h2o 1.250E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / ic4h8o+h = ic3h6cho+h2 1.250E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / ic4h8o+ho2 = ic3h6cho+h2o2 2.500E+12 0.00 1.500E+04 !rev / 0.000E+00 0.00 0.000E+00 / ic4h8o+ch3o2 = ic3h6cho+ch3o2h 2.500E+12 0.00 1.900E+04 !rev / 0.000E+00 0.00 0.000E+00 / ic4h8o+ch3 = ic3h6cho+ch4 5.000E+10 0.00 1.000E+04 !rev / 0.000E+00 0.00 0.000E+00 / ic4h8o+o = ic3h6cho+oh 1.250E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / io2c4h8oh = ic4h8oh+o2 1.917E+21 -2.35 3.579E+04 rev / 1.200E+11 0.00 -1.100E+03 / io2c4h8oh = ch3coch3+ch2o+oh 1.250E+10 0.00 1.890E+04 !rev / 0.000E+00 0.00 0.000E+00 / ic4h7+o = ic3h5cho+h 6.030E+13 0.00 0.000E+00 rev / 5.009E+15 -0.31 6.649E+04 / ch3o2+ic4h7 = ch3o+ic4h7o 7.000E+12 0.00 -1.000E+03 rev / 2.131E+15 -0.75 1.681E+04 / ic4h7+ho2 = ic4h7o+oh 7.000E+12 0.00 -1.000E+03 rev / 2.182E+13 -0.17 1.205E+04 / ic4h8+ho2 = ic4h8o+oh 1.290E+12 0.00 1.334E+04 rev / 1.000E+12 0.00 7.500E+03 / ic4h8oh = ic4h8+oh 9.646E+13 -0.38 2.850E+04 rev / 9.930E+11 0.00 -9.600E+02 / ic4h9o2+ic4h8 = ic4h9o2h+ic4h7 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / tc4h9o2+ic4h8 = tc4h9o2h+ic4h7 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / ic3h7o2+ic4h8 = ic3h7o2h+ic4h7 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / nc3h7o2+ic4h8 = nc3h7o2h+ic4h7 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / pc4h9o2+ic4h8 = pc4h9o2h+ic4h7 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / sc4h9o2+ic4h8 = sc4h9o2h+ic4h7 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / c4h7o = ch3cho+c2h3 7.940E+14 0.00 1.900E+04 rev / 1.000E+10 0.00 2.000E+04 / c4h7o = c2h3cho+ch3 7.940E+14 0.00 1.900E+04 rev / 1.000E+10 0.00 2.000E+04 / c4h7+ho2 = c4h7o+oh 7.000E+12 0.00 -1.000E+03 rev / 1.008E+11 0.26 1.689E+04 / c4h7+ch3o2 = c4h7o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 9.844E+12 -0.32 2.165E+04 / c4h7+c2h5o2 = c4h7o+c2h5o 7.000E+12 0.00 -1.000E+03 rev / 6.954E+08 0.78 1.981E+04 / c4h7+pc4h9o2 = c4h7o+pc4h9o 7.000E+12 0.00 -1.000E+03 rev / 5.779E+08 0.81 1.978E+04 / c4h7+sc4h9o2 = c4h7o+sc4h9o 7.000E+12 0.00 -1.000E+03 rev / 6.763E+08 0.78 1.951E+04 / c4h8oh-1o2 = c4h8oh-1+o2 1.829E+18 0.15 4.747E+04 rev / 2.000E+12 0.00 0.000E+00 / c4h8oh-2o2 = c4h8oh-2+o2 4.092E+19 -0.18 5.198E+04 rev / 2.000E+12 0.00 0.000E+00 / c4h8oh-1o2 = c2h5cho+ch2o+oh 1.000E+16 0.00 2.500E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-2o2 = oh+ch3cho+ch3cho 1.000E+16 0.00 2.500E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8-2+ch3co3 = c4h7+ch3co3h 1.000E+11 0.00 8.000E+03 rev / 2.000E+10 0.00 1.000E+04 / c4h8oh-2 = c4h8-2+oh 1.500E+13 0.00 2.583E+04 rev / 4.750E+12 0.00 -7.820E+02 / c4h8-2+ch3o2 = c4h7+ch3o2h 3.200E+12 0.00 1.490E+04 rev / 1.585E+11 0.00 1.470E+04 / c4h8-2+c2h5o2 = c4h7+c2h5o2h 3.200E+12 0.00 1.490E+04 rev / 1.585E+11 0.00 1.470E+04 / c4h8-2+nc3h7o2 = c4h7+nc3h7o2h 3.200E+12 0.00 1.490E+04 rev / 1.585E+11 0.00 1.470E+04 / c4h8-2+ic3h7o2 = c4h7+ic3h7o2h 3.200E+12 0.00 1.490E+04 rev / 1.585E+11 0.00 1.470E+04 / c4h8-2+pc4h9o2 = c4h7+pc4h9o2h 3.200E+12 0.00 1.490E+04 rev / 1.585E+11 0.00 1.470E+04 / c4h8-2+sc4h9o2 = c4h7+sc4h9o2h 3.200E+12 0.00 1.490E+04 rev / 1.585E+11 0.00 1.470E+04 / c4h8-2+ho2 = c4h8o2-3+oh 5.620E+11 0.00 1.231E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8-2+ch3o2 = c4h8o2-3+ch3o 5.620E+11 0.00 1.231E+04 !rev / 0.000E+00 0.00 0.000E+00 / ic4h9o2+c4h8-2 = ic4h9o2h+c4h7 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / tc4h9o2+c4h8-2 = tc4h9o2h+c4h7 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / c4h8-1+oh = nc3h7+ch2o 1.000E+12 0.00 0.000E+00 rev / 1.620E+12 0.00 1.323E+04 / c4h8-1+o = c3h6+ch2o 7.230E+05 2.34 -1.050E+03 rev / 2.000E+05 2.34 8.028E+04 / c4h8-1+o = ch3cho+c2h4 1.300E+13 0.00 8.500E+02 rev / 2.070E+12 0.00 8.510E+04 / c4h8-1+o = ch3co+c2h5 1.300E+13 0.00 8.500E+02 rev / 2.350E+12 0.00 3.815E+04 / c4h8-1+oh = ch3cho+c2h5 1.000E+12 0.00 0.000E+00 rev / 9.330E+12 0.00 1.993E+04 / c4h8-1+oh = ch3co+c2h6 5.000E+11 0.00 0.000E+00 rev / 9.830E+12 0.00 3.243E+04 / c4h8-1+o = c2h5cho+ch2 1.300E+13 0.00 8.500E+02 rev / 5.710E+09 0.00 1.100E+04 / c4h8-1+o = c2h5co+ch3 1.300E+13 0.00 8.500E+02 rev / 4.800E+11 0.00 3.255E+04 / c4h8-1+oh = c2h5cho+ch3 1.000E+12 0.00 0.000E+00 rev / 4.950E+10 0.00 1.694E+04 / c4h8-1+oh = c2h5co+ch4 5.000E+11 0.00 0.000E+00 rev / 2.200E+13 0.00 3.427E+04 / c4h8-1+ch3co3 = c4h7+ch3co3h 1.000E+11 0.00 8.000E+03 rev / 2.000E+10 0.00 1.000E+04 / c4h8oh-1 = c4h8-1+oh 1.500E+13 0.00 2.583E+04 rev / 4.750E+12 0.00 -7.820E+02 / c4h8-1+ch3o2 = c4h7+ch3o2h 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / c4h8-1+c2h5o2 = c4h7+c2h5o2h 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / c4h8-1+nc3h7o2 = c4h7+nc3h7o2h 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / c4h8-1+ic3h7o2 = c4h7+ic3h7o2h 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / c4h8-1+pc4h9o2 = c4h7+pc4h9o2h 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / c4h8-1+sc4h9o2 = c4h7+sc4h9o2h 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / c4h8-1+ho2 = c4h8o1-2+oh 1.000E+12 0.00 1.434E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8-1+ch3o2 = c4h8o1-2+ch3o 1.000E+12 0.00 1.434E+04 !rev / 0.000E+00 0.00 0.000E+00 / ic4h9o2+c4h8-1 = ic4h9o2h+c4h7 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / tc4h9o2+c4h8-1 = tc4h9o2h+c4h7 1.400E+12 0.00 1.490E+04 rev / 3.160E+11 0.00 1.300E+04 / c4h8ooh1-2o2 = c4h8ooh1-2+o2 2.586E+24 -2.71 3.986E+04 rev / 7.540E+12 0.00 0.000E+00 / c4h8ooh1-3o2 = c4h8ooh1-3+o2 5.601E+22 -2.23 3.796E+04 rev / 7.540E+12 0.00 0.000E+00 / c4h8ooh1-4o2 = c4h8ooh1-4+o2 2.569E+20 -1.61 3.568E+04 rev / 4.520E+12 0.00 0.000E+00 / c4h8ooh2-1o2 = c4h8ooh2-1+o2 2.821E+20 -1.62 3.570E+04 rev / 4.520E+12 0.00 0.000E+00 / c4h8ooh2-3o2 = c4h8ooh2-3+o2 4.516E+22 -2.22 3.788E+04 rev / 7.540E+12 0.00 0.000E+00 / c4h8ooh2-4o2 = c4h8ooh2-4+o2 2.821E+20 -1.62 3.570E+04 rev / 4.520E+12 0.00 0.000E+00 / c4h8ooh1-2o2 = nc4ket12+oh 2.000E+11 0.00 2.640E+04 rev / 1.537E+05 1.14 4.890E+04 / c4h8ooh1-3o2 = nc4ket13+oh 2.500E+10 0.00 2.140E+04 rev / 6.893E+03 1.30 4.471E+04 / c4h8ooh1-4o2 = nc4ket14+oh 3.125E+09 0.00 1.935E+04 rev / 8.292E+02 1.31 4.266E+04 / c4h8ooh2-1o2 = nc4ket21+oh 1.000E+11 0.00 2.385E+04 rev / 1.742E+03 1.65 5.002E+04 / c4h8ooh2-3o2 = nc4ket23+oh 1.000E+11 0.00 2.385E+04 rev / 8.356E+03 1.54 4.910E+04 / c4h8ooh2-4o2 = nc4ket24+oh 1.250E+10 0.00 1.785E+04 rev / 4.907E+02 1.66 4.389E+04 / ic4h8ooh-io2 = ic4h8o2h-i+o2 1.440E+20 -1.63 3.569E+04 rev / 2.260E+12 0.00 0.000E+00 / tc4h8ooh-io2 = tc4h8o2h-i+o2 5.167E+22 -2.26 3.780E+04 rev / 2.260E+12 0.00 0.000E+00 / ic4h8ooh-to2 = ic4h8o2h-t+o2 2.266E+27 -3.23 3.964E+04 rev / 1.410E+13 0.00 0.000E+00 / ic4h8ooh-io2 = ic4ketii+oh 2.500E+10 0.00 2.140E+04 rev / 4.771E+03 1.27 4.439E+04 / ic4h8ooh-to2 = ic4ketit+oh 2.000E+11 0.00 2.640E+04 rev / 4.589E+05 1.05 4.870E+04 / c4h8ooh1-2 = c4h8-1+ho2 1.611E+17 -1.53 1.374E+04 rev / 1.250E+11 0.00 7.800E+03 / c4h8ooh2-1 = c4h8-1+ho2 8.853E+20 -2.62 1.790E+04 rev / 1.250E+11 0.00 7.800E+03 / c4h8ooh2-3 = c4h8-2+ho2 1.034E+20 -2.55 1.748E+04 rev / 1.250E+11 0.00 7.800E+03 / c4h8ooh1-2 = c4h8o1-2+oh 4.000E+11 0.00 2.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8ooh1-3 = c4h8o1-3+oh 5.000E+10 0.00 1.525E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8ooh1-4 = c4h8o1-4+oh 6.250E+09 0.00 6.000E+03 !rev / 0.000E+00 0.00 0.000E+00 / c4h8ooh2-1 = c4h8o1-2+oh 4.000E+11 0.00 2.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8ooh2-3 = c4h8o2-3+oh 4.000E+11 0.00 2.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8ooh2-4 = c4h8o1-3+oh 5.000E+10 0.00 1.525E+04 !rev / 0.000E+00 0.00 0.000E+00 / tc4h8o2h-i = ic4h8+ho2 7.158E+19 -2.12 2.066E+04 rev / 3.970E+11 0.00 1.262E+04 / ic4h8o2h-t = ic4h8+ho2 1.018E+16 -1.15 1.882E+04 rev / 3.970E+11 0.00 1.262E+04 / ic4h8o2h-i = cc4h8o+oh 5.000E+10 0.00 1.525E+04 !rev / 0.000E+00 0.00 0.000E+00 / ic4h8o2h-t = ic4h8o+oh 4.000E+11 0.00 2.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / tc4h8o2h-i = ic4h8o+oh 4.000E+11 0.00 2.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8ooh1-3 = oh+ch2o+c3h6 6.637E+13 -0.16 2.990E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8ooh2-4 = oh+ch3cho+c2h4 1.945E+18 -1.63 2.679E+04 !rev / 0.000E+00 0.00 0.000E+00 / ic4h8o2h-i = oh+ch2o+c3h6 8.451E+15 -0.68 2.917E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-2+oh = ch2o+c3h5-a+h2o 5.000E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-2+h = ch2o+c3h5-a+h2 5.000E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-2+o = ch2o+c3h5-a+oh 5.000E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-2+ho2 = ch2o+c3h5-a+h2o2 1.000E+13 0.00 1.500E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-2+ch3o2 = ch2o+c3h5-a+ch3o2h 1.000E+13 0.00 1.900E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-2+ch3 = ch2o+c3h5-a+ch4 2.000E+11 0.00 1.000E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-3+oh = ch2o+c3h5-a+h2o 5.000E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-3+h = ch2o+c3h5-a+h2 5.000E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-3+o = ch2o+c3h5-a+oh 5.000E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-3+ho2 = ch2o+c3h5-a+h2o2 1.000E+13 0.00 1.500E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-3+ch3o2 = ch2o+c3h5-a+ch3o2h 1.000E+13 0.00 1.900E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-3+ch3 = ch2o+c3h5-a+ch4 2.000E+11 0.00 1.000E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-4+oh = ch2o+c3h5-a+h2o 5.000E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-4+h = ch2o+c3h5-a+h2 5.000E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-4+o = ch2o+c3h5-a+oh 5.000E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-4+ho2 = ch2o+c3h5-a+h2o2 1.000E+13 0.00 1.500E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-4+ch3o2 = ch2o+c3h5-a+ch3o2h 1.000E+13 0.00 1.900E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o1-4+ch3 = ch2o+c3h5-a+ch4 2.000E+11 0.00 1.000E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o2-3+oh = ch2o+c3h5-a+h2o 5.000E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o2-3+h = ch2o+c3h5-a+h2 5.000E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o2-3+o = ch2o+c3h5-a+oh 5.000E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o2-3+ho2 = ch2o+c3h5-a+h2o2 1.000E+13 0.00 1.500E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o2-3+ch3o2 = ch2o+c3h5-a+ch3o2h 1.000E+13 0.00 1.900E+04 !rev / 0.000E+00 0.00 0.000E+00 / c4h8o2-3+ch3 = ch2o+c3h5-a+ch4 2.000E+11 0.00 1.000E+04 !rev / 0.000E+00 0.00 0.000E+00 / cc4h8o+oh = ch2o+c3h5-a+h2o 5.000E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / cc4h8o+h = ch2o+c3h5-a+h2 3.510E+07 2.00 5.000E+03 !rev / 0.000E+00 0.00 0.000E+00 / cc4h8o+o = ch2o+c3h5-a+oh 1.124E+14 0.00 5.200E+03 !rev / 0.000E+00 0.00 0.000E+00 / cc4h8o+ho2 = ch2o+c3h5-a+h2o2 1.000E+13 0.00 1.500E+04 !rev / 0.000E+00 0.00 0.000E+00 / cc4h8o+ch3o2 = ch2o+c3h5-a+ch3o2h 1.000E+13 0.00 1.900E+04 !rev / 0.000E+00 0.00 0.000E+00 / cc4h8o+ch3 = ch2o+c3h5-a+ch4 2.000E+11 0.00 1.000E+04 !rev / 0.000E+00 0.00 0.000E+00 / pc4h9o = nc3h7+ch2o 5.806E+16 -0.99 2.026E+04 rev / 1.500E+11 0.00 1.190E+04 / sc4h9o = ch3+c2h5cho 3.069E+17 -1.28 1.924E+04 rev / 1.500E+11 0.00 1.190E+04 / sc4h9o = c2h5+ch3cho 1.278E+21 -2.15 2.040E+04 rev / 1.500E+11 0.00 1.190E+04 / ic4h9o = ch2o+ic3h7 2.000E+14 0.00 1.750E+04 rev / 2.157E+11 0.11 1.151E+04 / tc4h9o = ch3coch3+ch3 4.865E+14 -0.25 1.524E+04 rev / 1.500E+11 0.00 1.190E+04 / tc4h9o+o2 = ic4h8o+ho2 8.100E+11 0.00 4.700E+03 rev / 1.000E+11 0.00 3.200E+04 / ic4h9o+o2 = ic3h7cho+ho2 1.930E+11 0.00 1.660E+03 rev / 1.883E+09 0.40 3.262E+04 / pc4h9o2h = pc4h9o+oh 1.500E+16 0.00 4.250E+04 rev / 1.449E+08 1.74 -3.055E+03 / sc4h9o2h = sc4h9o+oh 9.450E+15 0.00 4.160E+04 rev / 1.205E+08 1.70 -4.215E+03 / tc4h9o2h = tc4h9o+oh 5.950E+15 0.00 4.254E+04 rev / 2.954E+07 1.72 -2.185E+03 / ic4h9o2h = ic4h9o+oh 1.500E+16 0.00 4.250E+04 rev / 1.663E+08 1.72 -3.245E+03 / c2h4+tc4h9o2 = c2h3+tc4h9o2h 7.000E+11 0.00 1.711E+04 rev / 1.000E+11 0.00 1.000E+04 / tc4h9o2+ch4 = tc4h9o2h+ch3 1.130E+13 0.00 2.046E+04 rev / 7.500E+08 0.00 1.280E+03 / h2+tc4h9o2 = h+tc4h9o2h 3.010E+13 0.00 2.603E+04 rev / 4.800E+13 0.00 7.950E+03 / tc4h9o2+c2h6 = tc4h9o2h+c2h5 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / tc4h9o2+c3h8 = tc4h9o2h+ic3h7 2.000E+12 0.00 1.700E+04 rev / 5.000E+11 0.00 6.500E+03 / tc4h9o2+c3h8 = tc4h9o2h+nc3h7 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / tc4h9o2+ch3oh = tc4h9o2h+ch2oh 6.300E+12 0.00 1.936E+04 rev / 1.000E+09 0.00 1.000E+04 / tc4h9o2+c2h5oh = tc4h9o2h+pc2h4oh 6.300E+12 0.00 1.936E+04 rev / 3.061E+12 0.00 2.210E+04 / tc4h9o2+c2h5oh = tc4h9o2h+sc2h4oh 4.200E+12 0.00 1.500E+04 rev / 2.040E+12 0.00 1.774E+04 / ic4h9o2+ch3cho = ic4h9o2h+ch3co 2.800E+12 0.00 1.360E+04 rev / 1.000E+12 0.00 1.000E+04 / tc4h9o2+ch3cho = tc4h9o2h+ch3co 2.800E+12 0.00 1.360E+04 rev / 1.000E+12 0.00 1.000E+04 / ic4h9o2+c2h3cho = ic4h9o2h+c2h3co 2.800E+12 0.00 1.360E+04 rev / 1.000E+12 0.00 1.000E+04 / tc4h9o2+c2h3cho = tc4h9o2h+c2h3co 2.800E+12 0.00 1.360E+04 rev / 1.000E+12 0.00 1.000E+04 / ic4h9o2+c2h5cho = ic4h9o2h+c2h5co 2.800E+12 0.00 1.360E+04 rev / 1.000E+12 0.00 1.000E+04 / tc4h9o2+c2h5cho = tc4h9o2h+c2h5co 2.800E+12 0.00 1.360E+04 rev / 1.000E+12 0.00 1.000E+04 / ! ic4h9o2+ho2 = ic4h9o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.107E+13 -0.83 3.448E+04 / ic4h9o2+ho2 = ic4h9o2h+o2 1.75E+11 0.00 -1.711E+03 ! tc4h9o2+ho2 = tc4h9o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.116E+13 -0.83 3.448E+04 / tc4h9o2+ho2 = tc4h9o2h+o2 1.75E+11 0.00 -1.711E+03 ic4h9o2+h2o2 = ic4h9o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / tc4h9o2+h2o2 = tc4h9o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / ic4h9o2+ch2o = ic4h9o2h+hco 1.300E+11 0.00 9.000E+03 rev / 2.500E+10 0.00 1.010E+04 / tc4h9o2+ch2o = tc4h9o2h+hco 1.300E+11 0.00 9.000E+03 rev / 2.500E+10 0.00 1.010E+04 / ic4h9o2+ch3o2 = ic4h9o+ch3o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / tc4h9o2+ch3o2 = tc4h9o+ch3o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ic4h9o2+c2h5o2 = ic4h9o+c2h5o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / tc4h9o2+c2h5o2 = tc4h9o+c2h5o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ic4h9o2+ch3co3 = ic4h9o+ch3co2+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / tc4h9o2+ch3co3 = tc4h9o+ch3co2+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ic4h9o2+ic4h9o2 = o2+ic4h9o+ic4h9o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ic4h9o2+tc4h9o2 = ic4h9o+tc4h9o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / tc4h9o2+tc4h9o2 = o2+tc4h9o+tc4h9o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ic4h9o2+pc4h9o2 = ic4h9o+pc4h9o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / tc4h9o2+pc4h9o2 = tc4h9o+pc4h9o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ic4h9o2+sc4h9o2 = ic4h9o+sc4h9o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / tc4h9o2+sc4h9o2 = tc4h9o+sc4h9o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ic4h9o2+nc3h7o2 = ic4h9o+nc3h7o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / tc4h9o2+nc3h7o2 = tc4h9o+nc3h7o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ic4h9o2+ic3h7o2 = ic4h9o+ic3h7o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / tc4h9o2+ic3h7o2 = tc4h9o+ic3h7o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ic4h9o2+ho2 = ic4h9o+oh+o2 1.400E-14 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / tc4h9o2+ho2 = tc4h9o+oh+o2 1.400E-14 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ic4h9o2+ch3 = ic4h9o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.766E+12 0.19 2.624E+04 / ic4h9o2+c2h5 = ic4h9o+c2h5o 7.000E+12 0.00 -1.000E+03 rev / 3.905E+12 0.22 2.918E+04 / ic4h9o2+ic3h7 = ic4h9o+ic3h7o 7.000E+12 0.00 -1.000E+03 rev / 6.374E+10 0.77 2.969E+04 / ic4h9o2+nc3h7 = ic4h9o+nc3h7o 7.000E+12 0.00 -1.000E+03 rev / 1.026E+13 0.11 2.967E+04 / ic4h9o2+pc4h9 = ic4h9o+pc4h9o 7.000E+12 0.00 -1.000E+03 rev / 1.768E+13 0.06 2.941E+04 / ic4h9o2+sc4h9 = ic4h9o+sc4h9o 7.000E+12 0.00 -1.000E+03 rev / 4.145E+10 0.73 2.937E+04 / ic4h9o2+ic4h9 = ic4h9o+ic4h9o 7.000E+12 0.00 -1.000E+03 rev / 7.329E+13 -0.17 2.937E+04 / ic4h9o2+tc4h9 = ic4h9o+tc4h9o 7.000E+12 0.00 -1.000E+03 rev / 2.049E+17 -1.08 3.218E+04 / ic4h9o2+c3h5-a = ic4h9o+c3h5o 7.000E+12 0.00 -1.000E+03 rev / 1.185E+11 0.38 1.495E+04 / ic4h9o2+c4h7 = ic4h9o+c4h7o 7.000E+12 0.00 -1.000E+03 rev / 5.852E+08 0.81 1.958E+04 / ic4h9o2+ic4h7 = ic4h9o+ic4h7o 7.000E+12 0.00 -1.000E+03 rev / 1.267E+11 0.37 1.474E+04 / tc4h9o2+ch3 = tc4h9o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 7.922E+11 0.19 2.726E+04 / tc4h9o2+c2h5 = tc4h9o+c2h5o 7.000E+12 0.00 -1.000E+03 rev / 1.752E+12 0.21 3.020E+04 / tc4h9o2+ic3h7 = tc4h9o+ic3h7o 7.000E+12 0.00 -1.000E+03 rev / 2.859E+10 0.77 3.071E+04 / tc4h9o2+nc3h7 = tc4h9o+nc3h7o 7.000E+12 0.00 -1.000E+03 rev / 4.601E+12 0.10 3.069E+04 / tc4h9o2+pc4h9 = tc4h9o+pc4h9o 7.000E+12 0.00 -1.000E+03 rev / 7.932E+12 0.05 3.043E+04 / tc4h9o2+sc4h9 = tc4h9o+sc4h9o 7.000E+12 0.00 -1.000E+03 rev / 1.859E+10 0.72 3.039E+04 / tc4h9o2+ic4h9 = tc4h9o+ic4h9o 7.000E+12 0.00 -1.000E+03 rev / 3.288E+13 -0.18 3.039E+04 / tc4h9o2+tc4h9 = tc4h9o+tc4h9o 7.000E+12 0.00 -1.000E+03 rev / 9.189E+16 -1.09 3.320E+04 / tc4h9o2+c3h5-a = tc4h9o+c3h5o 7.000E+12 0.00 -1.000E+03 rev / 5.317E+10 0.37 1.597E+04 / tc4h9o2+c4h7 = tc4h9o+c4h7o 7.000E+12 0.00 -1.000E+03 rev / 2.625E+08 0.80 2.060E+04 / tc4h9o2+ic4h7 = tc4h9o+ic4h7o 7.000E+12 0.00 -1.000E+03 rev / 5.683E+10 0.36 1.576E+04 / ic4h9o2 = ic4h8o2h-i 7.500E+10 0.00 2.440E+04 rev / 1.815E+11 -0.51 8.946E+03 / tc4h9o2 = tc4h8o2h-i 9.000E+11 0.00 2.940E+04 rev / 2.027E+09 0.12 1.184E+04 / ic4h9o2 = ic4h8o2h-t 1.000E+11 0.00 2.410E+04 rev / 5.085E+06 0.78 1.078E+04 / ic4h9o2+c2h4 = ic4h9o2h+c2h3 2.000E+11 0.00 6.000E+03 rev / 2.000E+10 0.00 8.000E+03 / ic4h9o2+ch4 = ic4h9o2h+ch3 1.130E+13 0.00 2.046E+04 rev / 7.500E+08 0.00 1.280E+03 / h2+ic4h9o2 = h+ic4h9o2h 3.010E+13 0.00 2.603E+04 rev / 4.800E+13 0.00 7.950E+03 / ic4h9o2+c2h6 = ic4h9o2h+c2h5 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / ic4h9o2+c3h8 = ic4h9o2h+ic3h7 2.000E+12 0.00 1.700E+04 rev / 5.000E+11 0.00 6.500E+03 / ic4h9o2+c3h8 = ic4h9o2h+nc3h7 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / ic4h9o2+ch3oh = ic4h9o2h+ch2oh 6.300E+12 0.00 1.936E+04 rev / 1.000E+09 0.00 1.000E+04 / ic4h9o2+c2h5oh = ic4h9o2h+pc2h4oh 6.300E+12 0.00 1.936E+04 rev / 3.061E+12 0.00 2.210E+04 / ic4h9o2+c2h5oh = ic4h9o2h+sc2h4oh 4.200E+12 0.00 1.500E+04 rev / 2.040E+12 0.00 1.774E+04 / sc4h9o2+ch2o = sc4h9o2h+hco 5.600E+12 0.00 1.360E+04 rev / 8.000E+11 0.00 1.000E+04 / sc4h9o2+ch3cho = sc4h9o2h+ch3co 2.800E+12 0.00 1.360E+04 rev / 1.000E+12 0.00 1.000E+04 / ! sc4h9o2+ho2 = sc4h9o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.131E+13 -0.83 3.448E+04 / sc4h9o2+ho2 = sc4h9o2h+o2 1.75E+11 0.00 -1.711E+03 c3h6+sc4h9o2 = c3h5-a+sc4h9o2h 3.240E+11 0.00 1.490E+04 rev / 2.000E+10 0.00 1.500E+04 / c2h4+sc4h9o2 = c2h3+sc4h9o2h 1.130E+13 0.00 3.043E+04 rev / 3.000E+12 0.00 1.150E+04 / ch3oh+sc4h9o2 = ch2oh+sc4h9o2h 6.300E+12 0.00 1.936E+04 rev / 1.000E+09 0.00 1.000E+04 / c2h3cho+sc4h9o2 = c2h3co+sc4h9o2h 2.800E+12 0.00 1.360E+04 rev / 1.000E+12 0.00 1.000E+04 / ch4+sc4h9o2 = ch3+sc4h9o2h 1.120E+13 0.00 2.464E+04 rev / 7.430E+11 0.00 5.500E+03 / h2o2+sc4h9o2 = ho2+sc4h9o2h 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / sc4h9o2+sc4h9o2 = o2+sc4h9o+sc4h9o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / sc4h9o2+ic3h7o2 = sc4h9o+ic3h7o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / sc4h9o2+c2h5o2 = sc4h9o+c2h5o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / sc4h9o2+ch3o2 = sc4h9o+ch3o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / sc4h9o2+ch3co3 = sc4h9o+ch3co2+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / sc4h9o2+ho2 = sc4h9o+oh+o2 1.400E-14 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / h2+sc4h9o2 = h+sc4h9o2h 3.010E+13 0.00 2.603E+04 rev / 4.800E+13 0.00 7.950E+03 / c2h6+sc4h9o2 = c2h5+sc4h9o2h 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / sc4h9o2+c2h5cho = sc4h9o2h+c2h5co 2.000E+11 0.00 9.500E+03 rev / 5.000E+09 0.00 1.000E+04 / sc4h9o2+ch3 = sc4h9o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 2.041E+12 0.17 2.617E+04 / sc4h9o2+c2h5 = sc4h9o+c2h5o 7.000E+12 0.00 -1.000E+03 rev / 4.513E+12 0.20 2.911E+04 / sc4h9o2+ic3h7 = sc4h9o+ic3h7o 7.000E+12 0.00 -1.000E+03 rev / 7.366E+10 0.75 2.962E+04 / sc4h9o2+nc3h7 = sc4h9o+nc3h7o 7.000E+12 0.00 -1.000E+03 rev / 1.185E+13 0.08 2.960E+04 / sc4h9o2+pc4h9 = sc4h9o+pc4h9o 7.000E+12 0.00 -1.000E+03 rev / 2.044E+13 0.04 2.934E+04 / sc4h9o2+sc4h9 = sc4h9o+sc4h9o 7.000E+12 0.00 -1.000E+03 rev / 4.790E+10 0.71 2.930E+04 / sc4h9o2+ic4h9 = sc4h9o+ic4h9o 7.000E+12 0.00 -1.000E+03 rev / 8.470E+13 -0.20 2.930E+04 / sc4h9o2+tc4h9 = sc4h9o+tc4h9o 7.000E+12 0.00 -1.000E+03 rev / 2.367E+17 -1.10 3.211E+04 / sc4h9o2+c3h5-a = sc4h9o+c3h5o 7.000E+12 0.00 -1.000E+03 rev / 1.370E+11 0.36 1.488E+04 / sc4h9o2+ic4h7 = sc4h9o+ic4h7o 7.000E+12 0.00 -1.000E+03 rev / 1.464E+11 0.35 1.467E+04 / sc4h9o2 = c4h8ooh2-1 3.000E+11 0.00 2.940E+04 rev / 7.442E+11 -0.51 1.394E+04 / sc4h9o2 = c4h8ooh2-3 2.000E+11 0.00 2.685E+04 rev / 3.994E+10 -0.20 1.393E+04 / sc4h9o2 = c4h8ooh2-4 3.750E+10 0.00 2.440E+04 rev / 9.302E+10 -0.51 8.944E+03 / pc4h9o2+ch2o = pc4h9o2h+hco 5.600E+12 0.00 1.360E+04 rev / 8.000E+11 0.00 1.000E+04 / pc4h9o2+ch3cho = pc4h9o2h+ch3co 2.800E+12 0.00 1.360E+04 rev / 1.000E+12 0.00 1.000E+04 / ! pc4h9o2+ho2 = pc4h9o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.789E+13 -0.85 3.449E+04 / pc4h9o2+ho2 = pc4h9o2h+o2 1.75E+11 0.00 -1.711E+03 c3h6+pc4h9o2 = c3h5-a+pc4h9o2h 3.240E+11 0.00 1.490E+04 rev / 2.000E+10 0.00 1.500E+04 / c2h4+pc4h9o2 = c2h3+pc4h9o2h 1.130E+13 0.00 3.043E+04 rev / 3.000E+12 0.00 1.150E+04 / ch3oh+pc4h9o2 = ch2oh+pc4h9o2h 6.300E+12 0.00 1.936E+04 rev / 1.000E+09 0.00 1.000E+04 / c2h3cho+pc4h9o2 = c2h3co+pc4h9o2h 2.800E+12 0.00 1.360E+04 rev / 1.000E+12 0.00 1.000E+04 / ch4+pc4h9o2 = ch3+pc4h9o2h 1.120E+13 0.00 2.464E+04 rev / 7.430E+11 0.00 5.500E+03 / h2o2+pc4h9o2 = ho2+pc4h9o2h 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / pc4h9o2+pc4h9o2 = o2+pc4h9o+pc4h9o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / pc4h9o2+sc4h9o2 = pc4h9o+sc4h9o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / pc4h9o2+nc3h7o2 = pc4h9o+nc3h7o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / pc4h9o2+ic3h7o2 = pc4h9o+ic3h7o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / pc4h9o2+c2h5o2 = pc4h9o+c2h5o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / pc4h9o2+ch3o2 = pc4h9o+ch3o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / pc4h9o2+ch3co3 = pc4h9o+ch3co2+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / pc4h9o2+ho2 = pc4h9o+oh+o2 1.400E-14 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / h2+pc4h9o2 = h+pc4h9o2h 3.010E+13 0.00 2.603E+04 rev / 4.800E+13 0.00 7.950E+03 / c2h6+pc4h9o2 = c2h5+pc4h9o2h 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / pc4h9o2+c2h5cho = pc4h9o2h+c2h5co 2.000E+11 0.00 9.500E+03 rev / 5.000E+09 0.00 1.000E+04 / pc4h9o2+ch3 = pc4h9o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 1.744E+12 0.20 2.644E+04 / pc4h9o2+c2h5 = pc4h9o+c2h5o 7.000E+12 0.00 -1.000E+03 rev / 3.856E+12 0.22 2.938E+04 / pc4h9o2+ic3h7 = pc4h9o+ic3h7o 7.000E+12 0.00 -1.000E+03 rev / 6.294E+10 0.78 2.989E+04 / pc4h9o2+nc3h7 = pc4h9o+nc3h7o 7.000E+12 0.00 -1.000E+03 rev / 1.013E+13 0.11 2.987E+04 / pc4h9o2+pc4h9 = pc4h9o+pc4h9o 7.000E+12 0.00 -1.000E+03 rev / 1.746E+13 0.06 2.961E+04 / pc4h9o2+sc4h9 = pc4h9o+sc4h9o 7.000E+12 0.00 -1.000E+03 rev / 4.093E+10 0.73 2.957E+04 / pc4h9o2+ic4h9 = pc4h9o+ic4h9o 7.000E+12 0.00 -1.000E+03 rev / 7.237E+13 -0.17 2.957E+04 / pc4h9o2+tc4h9 = pc4h9o+tc4h9o 7.000E+12 0.00 -1.000E+03 rev / 2.023E+17 -1.08 3.238E+04 / pc4h9o2+c3h5-a = pc4h9o+c3h5o 7.000E+12 0.00 -1.000E+03 rev / 1.170E+11 0.38 1.515E+04 / pc4h9o2+ic4h7 = pc4h9o+ic4h7o 7.000E+12 0.00 -1.000E+03 rev / 1.251E+11 0.37 1.494E+04 / pc4h9o2 = c4h8ooh1-2 2.000E+11 0.00 2.685E+04 rev / 5.597E+08 0.34 1.197E+04 / pc4h9o2 = c4h8ooh1-3 2.500E+10 0.00 2.085E+04 rev / 3.231E+09 -0.14 7.871E+03 / pc4h9o2 = c4h8ooh1-4 4.688E+09 0.00 2.235E+04 rev / 1.269E+10 -0.52 6.900E+03 / ic4h10+ch3o2 = ic4h9+ch3o2h 2.550E+13 0.00 2.046E+04 rev / 1.000E+11 0.00 1.000E+04 / ic4h10+c2h5o2 = ic4h9+c2h5o2h 2.550E+13 0.00 2.046E+04 rev / 1.000E+11 0.00 1.000E+04 / ic4h10+ch3co3 = ic4h9+ch3co3h 2.550E+13 0.00 2.046E+04 rev / 1.000E+11 0.00 1.000E+04 / ic4h10+nc3h7o2 = ic4h9+nc3h7o2h 2.550E+13 0.00 2.046E+04 rev / 1.000E+11 0.00 1.000E+04 / ic4h10+ic3h7o2 = ic4h9+ic3h7o2h 2.550E+13 0.00 2.046E+04 rev / 1.000E+11 0.00 1.000E+04 / ic4h10+ic4h9o2 = ic4h9+ic4h9o2h 2.550E+13 0.00 2.046E+04 rev / 1.000E+11 0.00 1.000E+04 / ic4h10+tc4h9o2 = ic4h9+tc4h9o2h 2.550E+13 0.00 2.046E+04 rev / 1.000E+11 0.00 1.000E+04 / ic4h10+sc4h9o2 = ic4h9+sc4h9o2h 2.250E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / ic4h10+sc4h9o2 = tc4h9+sc4h9o2h 2.800E+12 0.00 1.600E+04 rev / 5.000E+11 0.00 6.500E+03 / ic4h10+pc4h9o2 = ic4h9+pc4h9o2h 2.250E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / ic4h10+pc4h9o2 = tc4h9+pc4h9o2h 2.800E+12 0.00 1.600E+04 rev / 5.000E+11 0.00 6.500E+03 / ic4h10+ch3o2 = tc4h9+ch3o2h 2.800E+12 0.00 1.600E+04 rev / 1.000E+11 0.00 1.000E+04 / ic4h10+c2h5o2 = tc4h9+c2h5o2h 2.800E+12 0.00 1.600E+04 rev / 1.000E+11 0.00 1.000E+04 / ic4h10+ch3co3 = tc4h9+ch3co3h 2.800E+12 0.00 1.600E+04 rev / 1.000E+11 0.00 1.000E+04 / ic4h10+nc3h7o2 = tc4h9+nc3h7o2h 2.800E+12 0.00 1.600E+04 rev / 1.000E+11 0.00 1.000E+04 / ic4h10+ic3h7o2 = tc4h9+ic3h7o2h 2.800E+12 0.00 1.600E+04 rev / 1.000E+11 0.00 1.000E+04 / ic4h10+ic4h9o2 = tc4h9+ic4h9o2h 2.800E+12 0.00 1.600E+04 rev / 1.000E+11 0.00 1.000E+04 / ic4h10+tc4h9o2 = tc4h9+tc4h9o2h 2.800E+12 0.00 1.600E+04 rev / 1.000E+11 0.00 1.000E+04 / ch3o2+c4h10 = ch3o2h+pc4h9 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / ch3o2+c4h10 = ch3o2h+sc4h9 1.120E+13 0.00 1.770E+04 rev / 5.000E+11 0.00 6.500E+03 / c2h5o2+c4h10 = c2h5o2h+pc4h9 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / c2h5o2+c4h10 = c2h5o2h+sc4h9 1.120E+13 0.00 1.770E+04 rev / 5.000E+11 0.00 6.500E+03 / nc3h7o2+c4h10 = nc3h7o2h+pc4h9 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / nc3h7o2+c4h10 = nc3h7o2h+sc4h9 1.120E+13 0.00 1.770E+04 rev / 5.000E+11 0.00 6.500E+03 / ic3h7o2+c4h10 = ic3h7o2h+pc4h9 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / ic3h7o2+c4h10 = ic3h7o2h+sc4h9 1.120E+13 0.00 1.770E+04 rev / 5.000E+11 0.00 6.500E+03 / pc4h9o2+c4h10 = pc4h9o2h+pc4h9 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / pc4h9o2+c4h10 = pc4h9o2h+sc4h9 1.120E+13 0.00 1.770E+04 rev / 5.000E+11 0.00 6.500E+03 / sc4h9o2+c4h10 = sc4h9o2h+pc4h9 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / sc4h9o2+c4h10 = sc4h9o2h+sc4h9 1.120E+13 0.00 1.770E+04 rev / 5.000E+11 0.00 6.500E+03 / c4h10+ch3co3 = pc4h9+ch3co3h 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / c4h10+ch3co3 = sc4h9+ch3co3h 1.120E+13 0.00 1.770E+04 rev / 5.000E+11 0.00 6.500E+03 / c4h10+c2h5o = pc4h9+c2h5oh 3.000E+11 0.00 7.000E+03 rev / 1.000E+10 0.00 9.000E+03 / c4h10+c2h5o = sc4h9+c2h5oh 6.000E+11 0.00 7.000E+03 rev / 1.000E+10 0.00 9.000E+03 / ic4h9o2+c4h10 = ic4h9o2h+sc4h9 1.120E+13 0.00 1.770E+04 rev / 5.000E+11 0.00 6.500E+03 / tc4h9o2+c4h10 = tc4h9o2h+sc4h9 1.120E+13 0.00 1.770E+04 rev / 5.000E+11 0.00 6.500E+03 / ic4h9o2+c4h10 = ic4h9o2h+pc4h9 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / tc4h9o2+c4h10 = tc4h9o2h+pc4h9 1.700E+13 0.00 2.046E+04 rev / 5.000E+11 0.00 6.500E+03 / ch3coch2o2 = ch3coch2+o2 8.093E+15 -1.11 2.745E+04 rev / 1.200E+11 0.00 -1.100E+03 / ch3coch3+ch3coch2o2 = ch3coch2+ch3coch2o2h 1.000E+11 0.00 5.000E+03 rev / 1.995E+10 0.00 1.000E+04 / ch2o+ch3coch2o2 = hco+ch3coch2o2h 1.288E+11 0.00 9.000E+03 rev / 2.512E+10 0.00 1.010E+04 / ho2+ch3coch2o2 = ch3coch2o2h+o2 1.000E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / ch3coch2o2h = ch3coch2o+oh 1.000E+16 0.00 4.300E+04 rev / 2.038E+09 1.55 -4.375E+03 / ch3coch2o = ch3co+ch2o 8.711E+16 -1.18 1.376E+04 rev / 1.000E+11 0.00 1.190E+04 / c2h5cho+ch3o2 = c2h5co+ch3o2h 3.010E+12 0.00 1.193E+04 rev / 2.358E+13 -0.51 8.983E+03 / c2h5cho+c2h5o = c2h5co+c2h5oh 6.026E+11 0.00 3.300E+03 rev / 3.020E+11 0.00 1.816E+04 / c2h5cho+c2h5o2 = c2h5co+c2h5o2h 3.010E+12 0.00 1.193E+04 rev / 2.335E+13 -0.51 8.579E+03 / c2h5cho+ch3co3 = c2h5co+ch3co3h 3.010E+12 0.00 1.193E+04 rev / 1.872E+12 -0.01 1.314E+04 / c2h5cho+pc4h9 = c2h5co+c4h10 1.700E+12 0.00 8.440E+03 rev / 9.695E+13 0.00 1.882E+04 / c2h5cho+sc4h9 = c2h5co+c4h10 1.700E+12 0.00 8.440E+03 rev / 9.695E+13 0.00 1.882E+04 / c2h5cho+c4h7 = c2h5co+c4h8-1 1.700E+12 0.00 8.440E+03 rev / 1.000E+13 0.00 2.800E+04 / c2h5cho+c4h7 = c2h5co+c4h8-2 1.700E+12 0.00 8.440E+03 rev / 1.000E+13 0.00 2.800E+04 / c2h5o2 = c2h4+ho2 3.370E+55 -13.42 4.467E+04 rev / 1.392E+49 -12.10 2.162E+04 / c2h4o2h = c2h5+o2 2.150E+37 -8.21 2.802E+04 rev / 2.420E+35 -8.03 8.312E+03 / ac5h11o2+ic5h12 = ac5h11o2h+ac5h11 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / bc5h11o2+ic5h12 = bc5h11o2h+ac5h11 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / cc5h11o2+ic5h12 = cc5h11o2h+ac5h11 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / dc5h11o2+ic5h12 = dc5h11o2h+ac5h11 1.210E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / ac5h11o2+ic5h12 = ac5h11o2h+bc5h11 2.016E+12 0.00 1.600E+04 rev / 1.440E+10 0.00 1.500E+04 / bc5h11o2+ic5h12 = bc5h11o2h+bc5h11 2.016E+12 0.00 1.600E+04 rev / 1.440E+10 0.00 1.500E+04 / cc5h11o2+ic5h12 = cc5h11o2h+bc5h11 2.016E+12 0.00 1.600E+04 rev / 1.440E+10 0.00 1.500E+04 / dc5h11o2+ic5h12 = dc5h11o2h+bc5h11 2.016E+12 0.00 1.600E+04 rev / 1.440E+10 0.00 1.500E+04 / ac5h11o2+ic5h12 = ac5h11o2h+cc5h11 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / bc5h11o2+ic5h12 = bc5h11o2h+cc5h11 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / cc5h11o2+ic5h12 = cc5h11o2h+cc5h11 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / dc5h11o2+ic5h12 = dc5h11o2h+cc5h11 4.032E+12 0.00 1.770E+04 rev / 1.440E+10 0.00 1.500E+04 / ac5h11o2+ic5h12 = ac5h11o2h+dc5h11 6.048E+12 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / bc5h11o2+ic5h12 = bc5h11o2h+dc5h11 6.048E+12 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / cc5h11o2+ic5h12 = cc5h11o2h+dc5h11 6.048E+12 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / dc5h11o2+ic5h12 = dc5h11o2h+dc5h11 6.048E+12 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / ic5h12+ch3o2 = ac5h11+ch3o2h 1.680E+13 0.00 2.044E+04 rev / 4.168E+13 -0.51 5.395E+03 / ic5h12+ch3o2 = bc5h11+ch3o2h 2.800E+12 0.00 1.601E+04 rev / 1.591E+11 0.03 5.287E+03 / ic5h12+ch3o2 = cc5h11+ch3o2h 5.600E+12 0.00 1.769E+04 rev / 9.338E+11 -0.17 5.157E+03 / ic5h12+ch3o2 = dc5h11+ch3o2h 8.400E+12 0.00 2.044E+04 rev / 2.084E+13 -0.51 5.395E+03 / ac5h11o2 = ac5h11+o2 7.047E+19 -1.62 3.641E+04 rev / 2.260E+12 0.00 0.000E+00 / ac5h11+ac5h11o2 = ac5h11o+ac5h11o 7.000E+12 0.00 -1.000E+03 rev / 3.640E+13 -0.17 3.053E+04 / ac5h11+bc5h11o2 = ac5h11o+bc5h11o 7.000E+12 0.00 -1.000E+03 rev / 2.177E+13 -0.16 3.131E+04 / ac5h11+cc5h11o2 = ac5h11o+cc5h11o 7.000E+12 0.00 -1.000E+03 rev / 3.997E+13 -0.18 3.025E+04 / ac5h11+dc5h11o2 = ac5h11o+dc5h11o 7.000E+12 0.00 -1.000E+03 rev / 3.639E+13 -0.17 3.053E+04 / bc5h11o2 = bc5h11+o2 2.323E+24 -2.50 3.819E+04 rev / 1.410E+13 0.00 0.000E+00 / bc5h11+ac5h11o2 = bc5h11o+ac5h11o 7.000E+12 0.00 -1.000E+03 rev / 1.150E+17 -1.04 3.309E+04 / bc5h11+bc5h11o2 = bc5h11o+bc5h11o 7.000E+12 0.00 -1.000E+03 rev / 6.882E+16 -1.03 3.387E+04 / bc5h11+cc5h11o2 = bc5h11o+cc5h11o 7.000E+12 0.00 -1.000E+03 rev / 1.263E+17 -1.05 3.281E+04 / bc5h11+dc5h11o2 = bc5h11o+dc5h11o 7.000E+12 0.00 -1.000E+03 rev / 1.150E+17 -1.04 3.309E+04 / cc5h11o2 = cc5h11+o2 5.979E+22 -2.25 3.869E+04 rev / 7.540E+12 0.00 0.000E+00 / cc5h11+ac5h11o2 = cc5h11o+ac5h11o 7.000E+12 0.00 -1.000E+03 rev / 1.016E+16 -0.81 3.253E+04 / cc5h11+bc5h11o2 = cc5h11o+bc5h11o 7.000E+12 0.00 -1.000E+03 rev / 6.080E+15 -0.80 3.331E+04 / cc5h11+cc5h11o2 = cc5h11o+cc5h11o 7.000E+12 0.00 -1.000E+03 rev / 1.116E+16 -0.82 3.225E+04 / cc5h11+dc5h11o2 = cc5h11o+dc5h11o 7.000E+12 0.00 -1.000E+03 rev / 1.016E+16 -0.81 3.253E+04 / dc5h11o2 = dc5h11+o2 2.809E+20 -1.62 3.641E+04 rev / 4.520E+12 0.00 0.000E+00 / dc5h11+ac5h11o2 = dc5h11o+ac5h11o 7.000E+12 0.00 -1.000E+03 rev / 7.252E+13 -0.17 3.053E+04 / dc5h11+bc5h11o2 = dc5h11o+bc5h11o 7.000E+12 0.00 -1.000E+03 rev / 4.338E+13 -0.16 3.131E+04 / dc5h11+cc5h11o2 = dc5h11o+cc5h11o 7.000E+12 0.00 -1.000E+03 rev / 7.963E+13 -0.18 3.025E+04 / dc5h11+dc5h11o2 = dc5h11o+dc5h11o 7.000E+12 0.00 -1.000E+03 rev / 7.250E+13 -0.17 3.053E+04 / ac5h11o2 = ac5h10ooh-a 3.750E+10 0.00 2.440E+04 rev / 9.090E+10 -0.51 8.950E+03 / ac5h11o2 = ac5h10ooh-b 1.000E+11 0.00 2.410E+04 rev / 2.509E+06 0.78 1.078E+04 / ac5h11o2 = ac5h10ooh-c 2.500E+10 0.00 2.085E+04 rev / 2.888E+09 -0.12 7.860E+03 / ac5h11o2 = ac5h10ooh-d 4.688E+09 0.00 2.235E+04 rev / 1.136E+10 -0.51 6.900E+03 / ! ac5h11o2+ho2 = ac5h11o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.109E+13 -0.83 3.448E+04 / ac5h11o2+ho2 = ac5h11o2h+o2 1.75E+11 0.00 -1.711E+03 ac5h11o2+h2o2 = ac5h11o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / ac5h11o2+ac5h11o2 = o2+ac5h11o+ac5h11o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ac5h11o2+bc5h11o2 = o2+ac5h11o+bc5h11o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ac5h11o2+cc5h11o2 = o2+ac5h11o+cc5h11o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ac5h11o2+dc5h11o2 = o2+ac5h11o+dc5h11o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ac5h11o2+ch3o2 = ac5h11o+ch3o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / bc5h11o2 = bc5h10ooh-a 6.000E+11 0.00 2.940E+04 rev / 1.335E+12 -0.50 1.393E+04 / bc5h11o2 = bc5h10ooh-c 2.000E+11 0.00 2.685E+04 rev / 2.991E+10 -0.16 1.389E+04 / bc5h11o2 = bc5h10ooh-d 3.750E+10 0.00 2.440E+04 rev / 8.345E+10 -0.50 8.930E+03 / ! bc5h11o2+ho2 = bc5h11o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.019E+13 -0.83 3.447E+04 / bc5h11o2+ho2 = bc5h11o2h+o2 1.75E+11 0.00 -1.711E+03 bc5h11o2+h2o2 = bc5h11o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / bc5h11o2+bc5h11o2 = o2+bc5h11o+bc5h11o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / bc5h11o2+cc5h11o2 = o2+bc5h11o+cc5h11o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / bc5h11o2+dc5h11o2 = o2+bc5h11o+dc5h11o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / bc5h11o2+ch3o2 = bc5h11o+ch3o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / cc5h11o2 = cc5h10ooh-a 7.500E+10 0.00 2.440E+04 rev / 6.970E+12 -0.50 1.114E+04 / cc5h11o2 = cc5h10ooh-b 1.000E+11 0.00 2.410E+04 rev / 8.691E+11 -0.13 1.728E+04 / cc5h11o2 = cc5h10ooh-d 3.000E+11 0.00 2.940E+04 rev / 7.834E+11 -0.52 1.395E+04 / ! cc5h11o2+ho2 = cc5h11o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.803E+13 -0.85 3.449E+04 / cc5h11o2+ho2 = cc5h11o2h+o2 1.75E+11 0.00 -1.711E+03 cc5h11o2+h2o2 = cc5h11o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 5.626E+12 -0.19 6.588E+03 / cc5h11o2+cc5h11o2 = o2+cc5h11o+cc5h11o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / cc5h11o2+dc5h11o2 = o2+cc5h11o+dc5h11o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / cc5h11o2+ch3o2 = cc5h11o+ch3o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / dc5h11o2 = dc5h10ooh-a 9.376E+09 0.00 2.235E+04 rev / 3.417E+10 -0.51 6.900E+03 / dc5h11o2 = dc5h10ooh-b 1.250E+10 0.00 1.910E+04 rev / 7.046E+08 0.02 7.970E+03 / dc5h11o2 = dc5h10ooh-c 2.000E+11 0.00 2.685E+04 rev / 2.309E+10 -0.12 1.386E+04 / ! dc5h11o2+ho2 = dc5h11o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.108E+13 -0.83 3.448E+04 / dc5h11o2+ho2 = dc5h11o2h+o2 1.75E+11 0.00 -1.711E+03 dc5h11o2+h2o2 = dc5h11o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / dc5h11o2+dc5h11o2 = o2+dc5h11o+dc5h11o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / dc5h11o2+ch3o2 = dc5h11o+ch3o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / ac5h11o2h = ac5h11o+oh 1.500E+16 0.00 4.250E+04 rev / 1.566E+08 1.73 -3.035E+03 / bc5h11o2h = bc5h11o+oh 5.950E+15 0.00 4.254E+04 rev / 3.783E+07 1.74 -2.205E+03 / cc5h11o2h = cc5h11o+oh 9.450E+15 0.00 4.160E+04 rev / 9.537E+07 1.74 -4.225E+03 / dc5h11o2h = dc5h11o+oh 1.500E+16 0.00 4.250E+04 rev / 1.566E+08 1.73 -3.035E+03 / ac5h11o = ch2o+sc4h9 3.976E+13 -0.16 1.780E+04 rev / 6.250E+10 0.00 1.190E+04 / bc5h11o = c2h5+ch3coch3 9.831E+17 -1.16 1.616E+04 rev / 8.500E+10 0.00 1.190E+04 / cc5h11o = ch3cho+ic3h7 5.480E+18 -1.43 1.878E+04 rev / 7.500E+10 0.00 1.190E+04 / dc5h11o = ch2o+ic4h9 1.717E+17 -1.27 2.018E+04 rev / 6.250E+10 0.00 1.190E+04 / ac5h10ooh-b = a-bc5h10o+oh 4.000E+11 0.00 2.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / ac5h10ooh-a = a-ac5h10o+oh 5.000E+10 0.00 1.525E+04 !rev / 0.000E+00 0.00 0.000E+00 / ac5h10ooh-c = a-cc5h10o+oh 5.000E+10 0.00 1.525E+04 !rev / 0.000E+00 0.00 0.000E+00 / ac5h10ooh-d = a-dc5h10o+oh 6.250E+09 0.00 6.000E+03 !rev / 0.000E+00 0.00 0.000E+00 / bc5h10ooh-a = a-bc5h10o+oh 4.000E+11 0.00 2.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / bc5h10ooh-c = b-cc5h10o+oh 4.000E+11 0.00 2.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / bc5h10ooh-d = b-dc5h10o+oh 5.000E+10 0.00 1.525E+04 !rev / 0.000E+00 0.00 0.000E+00 / cc5h10ooh-b = b-cc5h10o+oh 4.000E+11 0.00 2.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / cc5h10ooh-d = c-dc5h10o+oh 4.000E+11 0.00 2.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / cc5h10ooh-a = a-cc5h10o+oh 5.000E+10 0.00 1.525E+04 !rev / 0.000E+00 0.00 0.000E+00 / dc5h10ooh-c = c-dc5h10o+oh 4.000E+11 0.00 2.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / dc5h10ooh-b = b-dc5h10o+oh 5.000E+10 0.00 1.525E+04 !rev / 0.000E+00 0.00 0.000E+00 / dc5h10ooh-a = a-dc5h10o+oh 6.250E+09 0.00 6.000E+03 !rev / 0.000E+00 0.00 0.000E+00 / ac5h10ooh-b = ac5h10+ho2 1.039E+15 -1.09 1.410E+04 rev / 1.000E+11 0.00 7.800E+03 / bc5h10ooh-a = ac5h10+ho2 1.116E+22 -2.71 1.805E+04 rev / 1.000E+11 0.00 7.800E+03 / bc5h10ooh-c = bc5h10+ho2 2.140E+21 -2.61 1.760E+04 rev / 1.000E+11 0.00 7.800E+03 / cc5h10ooh-b = bc5h10+ho2 1.127E+20 -2.38 1.809E+04 rev / 1.000E+11 0.00 7.800E+03 / cc5h10ooh-d = cc5h10+ho2 8.935E+20 -2.65 1.818E+04 rev / 1.000E+11 0.00 7.800E+03 / dc5h10ooh-c = cc5h10+ho2 4.607E+18 -1.97 1.585E+04 rev / 1.000E+11 0.00 7.800E+03 / ac5h10ooh-c = oh+ch2o+c4h8-2 2.719E+14 -0.48 2.903E+04 !rev / 0.000E+00 0.00 0.000E+00 / ac5h10ooh-a = oh+ch2o+c4h8-1 4.065E+15 -0.65 2.939E+04 !rev / 0.000E+00 0.00 0.000E+00 / bc5h10ooh-d = oh+ch3coch3+c2h4 1.182E+20 -2.06 2.421E+04 !rev / 0.000E+00 0.00 0.000E+00 / cc5h10ooh-a = oh+ch3cho+c3h6 8.216E+19 -1.88 2.647E+04 !rev / 0.000E+00 0.00 0.000E+00 / dc5h10ooh-b = oh+ch2o+ic4h8 7.478E+11 -0.67 3.078E+04 !rev / 0.000E+00 0.00 0.000E+00 / ac5h10ooh-ao2 = ac5h10ooh-a+o2 3.125E+20 -1.64 3.570E+04 rev / 2.260E+12 0.00 0.000E+00 / ac5h10ooh-bo2 = ac5h10ooh-b+o2 4.734E+27 -3.24 3.964E+04 rev / 1.410E+13 0.00 0.000E+00 / ac5h10ooh-co2 = ac5h10ooh-c+o2 1.374E+23 -2.26 3.799E+04 rev / 7.540E+12 0.00 0.000E+00 / ac5h10ooh-do2 = ac5h10ooh-d+o2 3.136E+20 -1.64 3.570E+04 rev / 4.520E+12 0.00 0.000E+00 / bc5h10ooh-ao2 = bc5h10ooh-a+o2 7.068E+19 -1.62 3.569E+04 rev / 2.260E+12 0.00 0.000E+00 / bc5h10ooh-co2 = bc5h10ooh-c+o2 4.417E+22 -2.20 3.793E+04 rev / 7.540E+12 0.00 0.000E+00 / bc5h10ooh-do2 = bc5h10ooh-d+o2 2.816E+20 -1.62 3.569E+04 rev / 4.520E+12 0.00 0.000E+00 / cc5h10ooh-ao2 = cc5h10ooh-a+o2 1.066E+20 -1.58 3.566E+04 rev / 2.260E+12 0.00 0.000E+00 / cc5h10ooh-bo2 = cc5h10ooh-b+o2 1.568E+24 -2.43 3.744E+04 rev / 1.410E+13 0.00 0.000E+00 / cc5h10ooh-do2 = cc5h10ooh-d+o2 2.132E+20 -1.58 3.566E+04 rev / 4.520E+12 0.00 0.000E+00 / dc5h10ooh-ao2 = dc5h10ooh-a+o2 5.233E+19 -1.64 3.570E+04 rev / 2.260E+12 0.00 0.000E+00 / dc5h10ooh-bo2 = dc5h10ooh-b+o2 2.107E+24 -2.48 3.745E+04 rev / 1.410E+13 0.00 0.000E+00 / dc5h10ooh-co2 = dc5h10ooh-c+o2 6.900E+22 -2.26 3.799E+04 rev / 7.540E+12 0.00 0.000E+00 / ac5h10ooh-ao2 = ic5ketaa+oh 2.500E+10 0.00 2.140E+04 rev / 5.212E+03 1.26 4.440E+04 / ac5h10ooh-bo2 = ic5ketab+oh 2.000E+11 0.00 2.640E+04 rev / 4.427E+05 1.06 4.870E+04 / ac5h10ooh-co2 = ic5ketac+oh 2.500E+10 0.00 2.140E+04 rev / 7.050E+03 1.21 4.442E+04 / ac5h10ooh-do2 = ic5ketad+oh 3.125E+09 0.00 1.935E+04 rev / 1.299E+03 1.26 4.235E+04 / cc5h10ooh-ao2 = ic5ketca+oh 1.250E+10 0.00 1.785E+04 rev / 3.266E+02 1.63 4.355E+04 / cc5h10ooh-bo2 = ic5ketcb+oh 1.000E+11 0.00 2.385E+04 rev / 3.604E+04 1.40 4.890E+04 / cc5h10ooh-do2 = ic5ketcd+oh 1.000E+11 0.00 2.385E+04 rev / 2.421E+03 1.62 4.969E+04 / dc5h10ooh-ao2 = ic5ketda+oh 3.125E+09 0.00 1.935E+04 rev / 7.684E+02 1.32 4.265E+04 / dc5h10ooh-bo2 = ic5ketdb+oh 2.500E+10 0.00 2.140E+04 rev / 6.524E+03 1.31 4.470E+04 / dc5h10ooh-co2 = ic5ketdc+oh 2.000E+11 0.00 2.640E+04 rev / 1.304E+05 1.16 4.887E+04 / a-ac5h10o+oh = ch2o+c4h7+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / a-bc5h10o+oh = ic3h5cho+ch3+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / a-cc5h10o+oh = c3h6+ch3co+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / a-dc5h10o+oh = c3h6+ch2cho+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / b-cc5h10o+oh = ic3h5coch3+h+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / b-dc5h10o+oh = ic4h8+hco+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c-dc5h10o+oh = ch2co+ic3h7+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / a-ac5h10o+oh = c2h3cho+c2h5+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / a-bc5h10o+oh = ch2o+c4h7+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / a-cc5h10o+oh = c3h5-t+ch3cho+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / a-dc5h10o+oh = ch3chcho+c2h4+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / b-cc5h10o+oh = ic3h5cho+ch3+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / b-dc5h10o+oh = ch3coch3+c2h3+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / c-dc5h10o+oh = sc3h5cho+ch3+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / a-ac5h10o+ho2 = ch2o+c4h7+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / a-bc5h10o+ho2 = ic3h5cho+ch3+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / a-cc5h10o+ho2 = c3h6+ch3co+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / a-dc5h10o+ho2 = c3h6+ch2cho+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / b-cc5h10o+ho2 = ic3h5coch3+h+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / b-dc5h10o+ho2 = ic4h8+hco+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / c-dc5h10o+ho2 = ch2co+ic3h7+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / a-ac5h10o+ho2 = c2h3cho+c2h5+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / a-bc5h10o+ho2 = ch2o+c4h7+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / a-cc5h10o+ho2 = c3h5-t+ch3cho+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / a-dc5h10o+ho2 = ch3chcho+c2h4+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / b-cc5h10o+ho2 = ic3h5cho+ch3+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / b-dc5h10o+ho2 = ch3coch3+c2h3+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / c-dc5h10o+ho2 = sc3h5cho+ch3+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / c3h4-a+ho2 = c2h4+co+oh 1.000E+12 0.00 1.400E+04 rev / 1.000E+00 0.00 0.000E+00 / c3h4-a+ho2 = c3h3+h2o2 3.000E+13 0.00 1.400E+04 rev / 1.551E+16 -1.38 4.400E+04 / ch3cho+oh = ch3+hocho 3.000E+15 -1.08 0.000E+00 rev / 5.350E+19 -1.68 1.198E+05 / ic4h8+c3h5-a = ic4h7+c3h6 7.940E+11 0.00 2.050E+04 rev / 4.400E+20 -1.33 6.061E+04 / ic4h7o = c3h5-t+ch2o 1.013E+18 -1.45 3.084E+04 rev / 1.000E+11 0.00 1.260E+04 / c3h5-t+o2 = c3h4-a+ho2 1.890E+30 -5.59 1.554E+04 rev / 1.569E+31 -5.82 2.661E+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 / nc5h12+ch3o2 = c5h11-1+ch3o2h 1.680E+13 0.00 2.044E+04 rev / 4.990E+10 0.30 4.625E+03 / nc5h12+ch3o2 = c5h11-2+ch3o2h 1.120E+13 0.00 1.769E+04 rev / 1.571E+14 -0.68 6.473E+03 / nc5h12+ch3o2 = c5h11-3+ch3o2h 5.600E+12 0.00 1.769E+04 rev / 1.575E+14 -0.68 6.475E+03 / c5h11o2-1 = c5h11-1+o2 1.956E+20 -1.50 3.581E+04 rev / 4.520E+12 0.00 0.000E+00 / c5h11-1+c5h11o2-1 = c5h11o-1+c5h11o-1 7.000E+12 0.00 -1.000E+03 rev / 3.866E+13 -0.01 2.989E+04 / c5h11-1+c5h11o2-2 = c5h11o-1+c5h11o-2 7.000E+12 0.00 -1.000E+03 rev / 3.440E+13 0.00 2.958E+04 / c5h11-1+c5h11o2-3 = c5h11o-1+c5h11o-3 7.000E+12 0.00 -1.000E+03 rev / 6.857E+13 0.00 2.958E+04 / c5h11o2-2 = c5h11-2+o2 5.194E+17 -0.78 3.597E+04 rev / 7.540E+12 0.00 0.000E+00 / c5h11-2+c5h11o2-1 = c5h11o-2+c5h11o-1 7.000E+12 0.00 -1.000E+03 rev / 5.474E+10 0.72 2.974E+04 / c5h11-2+c5h11o2-2 = c5h11o-2+c5h11o-2 7.000E+12 0.00 -1.000E+03 rev / 4.870E+10 0.73 2.943E+04 / c5h11-2+c5h11o2-3 = c5h11o-2+c5h11o-3 7.000E+12 0.00 -1.000E+03 rev / 9.707E+10 0.73 2.943E+04 / c5h11o2-3 = c5h11-3+o2 2.590E+17 -0.78 3.597E+04 rev / 7.540E+12 0.00 0.000E+00 / c5h11-3+c5h11o2-1 = c5h11o-3+c5h11o-1 7.000E+12 0.00 -1.000E+03 rev / 5.441E+10 0.72 2.974E+04 / c5h11-3+c5h11o2-2 = c5h11o-3+c5h11o-2 7.000E+12 0.00 -1.000E+03 rev / 4.840E+10 0.74 2.943E+04 / c5h11-3+c5h11o2-3 = c5h11o-3+c5h11o-3 7.000E+12 0.00 -1.000E+03 rev / 9.649E+10 0.74 2.943E+04 / c5h11o2-1 = c5h10ooh1-2 2.000E+11 0.00 2.685E+04 rev / 2.083E+10 -0.11 1.385E+04 / c5h11o2-1 = c5h10ooh1-3 2.500E+10 0.00 2.085E+04 rev / 2.604E+09 -0.11 7.850E+03 / c5h11o2-1 = c5h10ooh1-4 3.125E+09 0.00 1.905E+04 rev / 3.255E+08 -0.11 6.050E+03 / c5h11o2-1 = c5h10ooh1-5 5.860E+08 0.00 2.555E+04 rev / 1.379E+09 -0.50 1.009E+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 / 4.978E+13 -0.83 3.448E+04 / c5h11o2-1+ho2 = c5h11o2h-1+o2 1.75E+11 0.00 -1.711E+03 c5h11o2-2 = c5h10ooh2-1 3.000E+11 0.00 2.940E+04 rev / 7.790E+11 -0.52 1.396E+04 / c5h11o2-2 = c5h10ooh2-3 2.000E+11 0.00 2.685E+04 rev / 2.698E+10 -0.14 1.390E+04 / c5h11o2-2 = c5h10ooh2-4 2.500E+10 0.00 2.085E+04 rev / 3.372E+09 -0.14 7.900E+03 / c5h11o2-2 = c5h10ooh2-5 4.688E+09 0.00 2.235E+04 rev / 1.217E+10 -0.52 6.910E+03 / 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 / 5.820E+13 -0.85 3.450E+04 / c5h11o2-2+ho2 = c5h11o2h-2+o2 1.75E+11 0.00 -1.711E+03 c5h11o2-3 = c5h10ooh3-1 7.500E+10 0.00 2.440E+04 rev / 1.948E+11 -0.52 8.960E+03 / c5h11o2-3 = c5h10ooh3-2 4.000E+11 0.00 2.685E+04 rev / 5.396E+10 -0.14 1.390E+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 / 5.820E+13 -0.85 3.450E+04 / c5h11o2-3+ho2 = c5h11o2h-3+o2 1.75E+11 0.00 -1.711E+03 c5h11o2h-1 = c5h11o-1+oh 1.500E+16 0.00 4.250E+04 rev / 1.406E+08 1.75 -3.055E+03 / c5h11o2h-2 = c5h11o-2+oh 9.450E+15 0.00 4.160E+04 rev / 6.741E+07 1.78 -4.285E+03 / c5h11o2h-3 = c5h11o-3+oh 9.450E+15 0.00 4.160E+04 rev / 1.344E+08 1.78 -4.285E+03 / c5h11o-1 = ch2o+pc4h9 4.236E+16 -1.04 2.001E+04 rev / 6.250E+10 0.00 1.190E+04 / c5h11o-2 = ch3cho+nc3h7 1.661E+21 -2.26 2.088E+04 rev / 7.500E+10 0.00 1.190E+04 / c5h11o-3 = c2h5+c2h5cho 2.282E+21 -2.18 2.015E+04 rev / 8.500E+10 0.00 1.190E+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 / c5h10ooh1-2 = c5h10-1+ho2 5.729E+17 -1.59 1.590E+04 rev / 1.250E+11 0.00 8.070E+03 / c5h10ooh2-1 = c5h10-1+ho2 1.073E+20 -2.27 1.822E+04 rev / 1.250E+11 0.00 8.070E+03 / c5h10ooh2-3 = c5h10-2+ho2 1.603E+20 -2.49 1.786E+04 rev / 1.250E+11 0.00 8.070E+03 / c5h10ooh3-2 = c5h10-2+ho2 1.603E+20 -2.49 1.786E+04 rev / 1.250E+11 0.00 8.070E+03 / 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 2.000E+11 0.00 2.640E+04 rev / 1.335E+05 1.17 4.891E+04 / c5h10ooh1-3o2 = nc5ket13+oh 2.500E+10 0.00 2.140E+04 rev / 5.328E+03 1.35 4.470E+04 / c5h10ooh1-4o2 = nc5ket14+oh 3.125E+09 0.00 1.935E+04 rev / 6.660E+02 1.35 4.265E+04 / c5h10ooh1-5o2 = nc5ket15+oh 3.906E+08 0.00 2.255E+04 rev / 9.661E+01 1.32 4.585E+04 / c5h10ooh2-1o2 = nc5ket21+oh 1.000E+11 0.00 2.385E+04 rev / 1.338E+03 1.70 5.001E+04 / c5h10ooh2-3o2 = nc5ket23+oh 1.000E+11 0.00 2.385E+04 rev / 6.469E+03 1.59 4.909E+04 / c5h10ooh2-4o2 = nc5ket24+oh 1.250E+10 0.00 1.785E+04 rev / 2.702E+02 1.76 4.388E+04 / c5h10ooh2-5o2 = nc5ket25+oh 1.563E+09 0.00 1.605E+04 rev / 4.668E+01 1.71 4.208E+04 / c5h10ooh3-1o2 = nc5ket31+oh 1.250E+10 0.00 1.785E+04 rev / 3.146E+02 1.70 4.418E+04 / c5h10ooh3-2o2 = nc5ket32+oh 1.000E+11 0.00 2.385E+04 rev / 4.749E+03 1.59 4.936E+04 / 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+c4h7+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+c4h7+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 / neoc5h11o2+neoc5h12 = neoc5h11o2h+neoc5h11 2.419E+13 0.00 2.043E+04 rev / 1.440E+10 0.00 1.500E+04 / neoc5h12+ch3o2 = neoc5h11+ch3o2h 2.419E+13 0.00 2.043E+04 rev / 3.600E+12 0.00 9.800E+03 / neoc5h11o2 = neoc5h11+o2 5.279E+25 -3.90 3.585E+04 rev / 1.990E+17 -2.10 0.000E+00 / neoc5h11+neoc5h11o2 = neoc5h11o+neoc5h11o 7.000E+12 0.00 -1.000E+03 rev / 2.420E+14 -0.31 2.993E+04 / neoc5h11o2 = neoc5h10ooh 1.125E+11 0.00 2.440E+04 rev / 9.144E+10 -0.51 8.950E+03 / ! neoc5h11o2+ho2 = neoc5h11o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.104E+13 -0.83 3.448E+04 / neoc5h11o2+ho2 = neoc5h11o2h+o2 1.75E+11 0.00 -1.711E+03 neoc5h11o2+h2o2 = neoc5h11o2h+ho2 2.400E+12 0.00 1.000E+04 rev / 2.400E+12 0.00 1.000E+04 / neoc5h11o2+ch3o2 = neoc5h11o+ch3o+o2 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / neoc5h11o2+neoc5h11o2 = o2+neoc5h11o+neoc5h11o 1.400E+16 -1.61 1.860E+03 !rev / 0.000E+00 0.00 0.000E+00 / neoc5h11o2h = neoc5h11o+oh 1.500E+16 0.00 4.250E+04 rev / 1.386E+08 1.75 -3.055E+03 / neoc5h11o = ch2o+tc4h9 1.349E+22 -2.34 1.899E+04 rev / 2.000E+11 0.00 1.190E+04 / neoc5h10ooh = neo-c5h10o+oh 2.500E+10 0.00 1.525E+04 !rev / 0.000E+00 0.00 0.000E+00 / neoc5h10ooh = oh+ch2o+ic4h8 3.011E+17 -1.17 2.995E+04 !rev / 0.000E+00 0.00 0.000E+00 / neoc5h10ooh-o2 = neoc5h10ooh+o2 1.366E+25 -3.74 3.570E+04 rev / 1.990E+17 -2.10 0.000E+00 / neoc5h10ooh-o2 = neoc5h9q2-n 2.500E+10 0.00 2.140E+04 rev / 4.436E+10 -0.51 1.096E+04 / neo-c5h10o+oh = tc4h8cho+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / neo-c5h10o+oh = ic4h7+ch2o+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / neo-c5h10o+ho2 = tc4h8cho+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / neo-c5h10o+ho2 = ic4h7+ch2o+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / c3h6+o2 = c3h5-a+ho2 4.000E+12 0.00 3.990E+04 rev / 3.332E+10 0.34 -5.560E+02 / c3h6+ch3 = c3h5-a+ch4 2.210E+00 3.50 5.675E+03 rev / 2.647E+01 3.51 2.318E+04 / c3h6+ch3 = c3h5-s+ch4 1.348E+00 3.50 1.285E+04 rev / 1.048E-01 3.99 6.925E+03 / c3h6+ch3 = c3h5-t+ch4 8.400E-01 3.50 1.166E+04 rev / 1.496E-02 4.19 7.842E+03 / c3h6+c2h5 = c3h5-a+c2h6 1.000E+11 0.00 9.800E+03 rev / 5.369E+05 1.33 1.644E+04 / c3h5-t = c2h2+ch3 2.163E+10 -8.31 4.511E+04 rev / 1.610E+10 -8.58 2.033E+04 / c3h5-a+ho2 = c2h3+ch2o+oh 1.000E-18 0.00 0.000E+00 rev / 1.000E-30 0.00 0.000E+00 / c3h5-a+h = c3h4-a+h2 1.810E+13 0.00 0.000E+00 rev / 1.230E+13 0.12 4.723E+04 / c3h5-a+ch3 = c3h4-a+ch4 1.000E+11 0.00 0.000E+00 rev / 4.921E+12 0.05 4.778E+04 / c3h5-a+c2h5 = c2h6+c3h4-a 4.000E+11 0.00 0.000E+00 rev / 1.802E+12 0.05 4.033E+04 / c3h5-a+c2h5 = c2h4+c3h6 4.000E+11 0.00 0.000E+00 rev / 6.937E+16 -1.33 5.280E+04 / c3h5-a+c2h3 = c2h4+c3h4-a 1.000E+12 0.00 0.000E+00 rev / 1.624E+13 0.05 4.819E+04 / c3h4-a+c3h6 = c3h5-a+c3h5-a 8.391E+17 -1.29 3.369E+04 rev / 1.000E+12 0.00 0.000E+00 / c3h5-a+o2 = c2h3cho+oh 2.470E+13 -0.44 2.302E+04 rev / 1.903E+14 -0.80 7.488E+04 / c3h5-s+o2 = ch3cho+hco 4.335E+12 0.00 0.000E+00 rev / 1.611E+17 -1.27 9.653E+04 / c3h5-s+h = c3h4-a+h2 3.333E+12 0.00 0.000E+00 rev / 7.977E+12 0.11 6.886E+04 / c3h5-s+ch3 = c3h4-a+ch4 1.000E+11 0.00 0.000E+00 rev / 6.253E+12 0.11 6.934E+04 / c3h5-t+o2 = ch3coch2+o 3.810E+17 -1.36 5.580E+03 rev / 2.000E+11 0.00 1.750E+04 / c3h5-t+h = c3h4-p+h2 3.333E+12 0.00 0.000E+00 rev / 2.138E+16 -0.88 7.105E+04 / c3h5-t+ch3 = c3h4-p+ch4 1.000E+11 0.00 0.000E+00 rev / 1.676E+16 -0.88 7.153E+04 / c3h4-a+m = c3h3+h+m 1.143E+17 0.00 7.000E+04 rev / 1.798E+15 -0.38 1.061E+04 / c3h4-a = c3h4-p 1.202E+15 0.00 9.240E+04 rev / 3.222E+18 -0.99 9.659E+04 / c3h4-a+o2 = c3h3+ho2 4.000E+13 0.00 3.916E+04 rev / 1.175E+11 0.30 3.800E+01 / c3h4-a+ho2 = ch2co+ch2+oh 4.000E+12 0.00 1.900E+04 rev / 1.000E+00 0.00 0.000E+00 / c3h3+h = c3h2+h2 5.000E+13 0.00 0.000E+00 rev / 3.853E+10 0.38 4.600E+03 / c3h4-a+oh = c3h3+h2o 1.000E+07 2.00 1.000E+03 rev / 7.003E+06 1.97 3.452E+04 / c3h4-a+o = c2h4+co 7.800E+12 0.00 1.600E+03 rev / 8.280E+13 -0.21 1.248E+05 / c3h2+oh = c2h2+hco 5.000E+13 0.00 0.000E+00 rev / 2.907E+20 -1.39 7.852E+04 / c3h5-a = c3h4-a+h 6.663E+15 -0.43 6.322E+04 rev / 2.400E+11 0.69 3.007E+03 / c3h5-t = c3h4-a+h 3.508E+14 -0.44 4.089E+04 rev / 8.500E+12 0.00 2.000E+03 / c3h4-a+h = c3h3+h2 2.000E+07 2.00 5.000E+03 rev / 3.235E+06 1.97 2.336E+04 / c3h4-a+ch3 = c3h3+ch4 3.670E-02 4.01 6.830E+03 rev / 1.551E-01 3.98 2.567E+04 / c3h4-a+c3h5-a = c3h3+c3h6 2.000E+11 0.00 7.700E+03 rev / 2.644E+19 -2.71 4.214E+04 / c3h4-a+c2h = c3h3+c2h2 1.000E+13 0.00 0.000E+00 rev / 1.420E+16 -1.38 5.382E+04 / c3h4-p+m = c3h3+h+m 1.143E+17 0.00 7.000E+04 rev / 6.708E+11 0.61 6.420E+03 / c3h4-p = c2h+ch3 4.200E+16 0.00 1.000E+05 rev / 1.018E+12 0.61 -1.600E+03 / ic4h7-i1 = c3h4-p+ch3 2.103E+12 0.08 2.995E+04 rev / 1.000E+11 0.00 9.200E+03 / c3h4-p+o2 = c3h3+ho2 2.000E+13 0.00 4.160E+04 rev / 2.354E+11 0.14 7.800E+01 / c3h4-p+ho2 = c2h4+co+oh 3.000E+12 0.00 1.900E+04 rev / 1.000E+00 0.00 0.000E+00 / c3h4-p+oh = c3h3+h2o 1.000E+07 2.00 1.000E+03 rev / 2.805E+07 1.81 3.212E+04 / ic4h7+o2 = ic3h5cho+oh 2.470E+13 -0.45 2.302E+04 rev / 1.620E+14 -0.76 7.339E+04 / c3h4-p+o = c3h3+oh 7.650E+08 1.50 8.600E+03 rev / 2.177E+08 1.31 2.247E+04 / c3h4-p+o = c2h3+hco 3.200E+12 0.00 2.010E+03 rev / 2.548E+12 -0.39 3.235E+04 / ic4h7+o2 = ch3coch2+ch2o 7.140E+15 -1.21 2.105E+04 rev / 1.226E+15 -1.20 9.019E+04 / c3h4-p+o = hcco+ch3 9.600E+08 1.00 0.000E+00 rev / 1.643E+10 -0.20 2.409E+04 / ic4h7+o2 = c3h4-a+ch2o+oh 7.290E+29 -5.71 2.145E+04 !rev / 0.000E+00 0.00 0.000E+00 / c3h5-t = c3h4-p+h 1.075E+15 -0.60 3.849E+04 rev / 6.500E+12 0.00 2.000E+03 / c3h5-s = c3h4-p+h 4.187E+15 -0.79 3.748E+04 rev / 5.800E+12 0.00 3.100E+03 / c3h4-p+h = c3h3+h2 2.000E+07 2.00 5.000E+03 rev / 1.296E+07 1.81 2.096E+04 / c3h4-p+ch3 = c3h3+ch4 1.500E+00 3.50 5.600E+03 rev / 2.539E+01 3.31 2.204E+04 / c3h4-p+c2h = c3h3+c2h2 1.000E+12 0.00 0.000E+00 rev / 5.297E+11 -0.39 4.963E+04 / c3h4-p+c2h3 = c3h3+c2h4 1.000E+12 0.00 7.700E+03 rev / 9.541E+11 -0.39 5.245E+04 / c3h4-p+c3h5-a = c3h3+c3h6 1.000E+12 0.00 7.700E+03 rev / 4.931E+16 -1.73 3.795E+04 / c3h3+o = ch2o+c2h 1.000E+13 0.00 0.000E+00 rev / 5.446E+14 0.00 3.161E+04 / c3h3+oh = c3h2+h2o 1.000E+13 0.00 0.000E+00 rev / 1.343E+15 0.00 1.568E+04 / c3h3+o2 = ch2co+hco 3.010E+10 0.00 2.870E+03 rev / 4.881E+11 0.00 5.947E+04 / c3h3+ch3 = c2h5+c2h 4.564E+17 -1.10 4.873E+04 rev / 1.810E+13 0.00 0.000E+00 / sc4h9o2 = sc4h9+o2 2.056E+17 -0.68 3.574E+04 rev / 7.540E+12 0.00 0.000E+00 / sc4h9+ho2 = sc4h9o+oh 7.000E+12 0.00 -1.000E+03 rev / 7.138E+12 0.19 2.668E+04 / ch3o2+sc4h9 = ch3o+sc4h9o 7.000E+12 0.00 -1.000E+03 rev / 6.972E+14 -0.39 3.144E+04 / pc4h9o2 = pc4h9+o2 6.155E+19 -1.38 3.551E+04 rev / 4.520E+12 0.00 0.000E+00 / pc4h9+ho2 = pc4h9o+oh 7.000E+12 0.00 -1.000E+03 rev / 3.046E+15 -0.48 2.672E+04 / ch3o2+pc4h9 = ch3o+pc4h9o 7.000E+12 0.00 -1.000E+03 rev / 2.975E+17 -1.06 3.148E+04 / tc4h9o2 = tc4h9+o2 4.897E+24 -2.51 3.746E+04 rev / 1.410E+13 0.00 0.000E+00 / tc4h9+ho2 = tc4h9o+oh 7.000E+12 0.00 -1.000E+03 rev / 3.528E+19 -1.62 2.949E+04 / ch3o2+tc4h9 = ch3o+tc4h9o 7.000E+12 0.00 -1.000E+03 rev / 3.446E+21 -2.20 3.425E+04 / ic4h9o2 = ic4h9+o2 1.260E+20 -1.61 3.567E+04 rev / 2.260E+12 0.00 0.000E+00 / ic4h9+ho2 = ic4h9o+oh 7.000E+12 0.00 -1.000E+03 rev / 1.262E+16 -0.72 2.668E+04 / ch3o2+ic4h9 = ch3o+ic4h9o 7.000E+12 0.00 -1.000E+03 rev / 1.233E+18 -1.30 3.144E+04 / c2h3o1-2 = ch3co 8.500E+14 0.00 1.400E+04 rev / 1.488E+14 -0.01 4.768E+04 / c2h3o1-2 = ch2cho 1.000E+14 0.00 1.400E+04 rev / 1.615E+15 -0.41 4.246E+04 / ch2cho = ch2co+h 3.094E+15 -0.26 5.082E+04 rev / 5.000E+13 0.00 1.230E+04 / ch2cho+o2 = ch2o+co+oh 2.000E+13 0.00 4.200E+03 !rev / 0.000E+00 0.00 0.000E+00 / c3ket12 = ch3cho+hco+oh 1.050E+16 0.00 4.160E+04 !rev / 0.000E+00 0.00 0.000E+00 / c3ket13 = ch2o+ch2cho+oh 1.500E+16 0.00 4.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / c3ket21 = ch2o+ch3co+oh 1.500E+16 0.00 4.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / nc4ket12 = c2h5cho+hco+oh 1.050E+16 0.00 4.160E+04 !rev / 0.000E+00 0.00 0.000E+00 / nc4ket13 = ch3cho+ch2cho+oh 1.050E+16 0.00 4.160E+04 !rev / 0.000E+00 0.00 0.000E+00 / nc4ket14 = ch2ch2cho+ch2o+oh 1.500E+16 0.00 4.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / nc4ket21 = ch2o+c2h5co+oh 1.500E+16 0.00 4.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / nc4ket23 = ch3cho+ch3co+oh 1.050E+16 0.00 4.160E+04 !rev / 0.000E+00 0.00 0.000E+00 / nc4ket24 = ch2o+ch3coch2+oh 1.500E+16 0.00 4.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / ic4ketii = ch2o+c2h5co+oh 1.500E+16 0.00 4.200E+04 !rev / 0.000E+00 0.00 0.000E+00 / ic4ketit = ch3coch3+hco+oh 9.500E+15 0.00 4.254E+04 !rev / 0.000E+00 0.00 0.000E+00 / 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 / 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 / neoc5ket = neoc5ketox+oh 1.500E+16 0.00 4.200E+04 rev / 1.528E+08 1.73 -3.765E+03 / 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 / 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 / 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 / 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 / cc6h12 = ch3+c5h9 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 / ac6h13o2+ho2 = ac6h13o2h+o2 1.75E+11 0.00 -1.711E+03 ! bc6h13o2+ho2 = bc6h13o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 4.656E+13 -0.82 3.446E+04 / bc6h13o2+ho2 = bc6h13o2h+o2 1.75E+11 0.00 -1.711E+03 ! cc6h13o2+ho2 = cc6h13o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.882E+13 -0.85 3.450E+04 / cc6h13o2+ho2 = cc6h13o2h+o2 1.75E+11 0.00 -1.711E+03 ! dc6h13o2+ho2 = dc6h13o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.882E+13 -0.85 3.450E+04 / dc6h13o2+ho2 = dc6h13o2h+o2 1.75E+11 0.00 -1.711E+03 ! ec6h13o2+ho2 = ec6h13o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.094E+13 -0.83 3.447E+04 / ec6h13o2+ho2 = ec6h13o2h+o2 1.75E+11 0.00 -1.711E+03 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 / a-ac6h12o+oh = c5h9+ch2o+h2o 2.500E+12 0.00 0.000E+00 !rev / 0.000E+00 0.00 0.000E+00 / a-bc6h12o+oh = c5h9+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 / a-ac6h12o+ho2 = c5h9+ch2o+h2o2 5.000E+12 0.00 1.770E+04 !rev / 0.000E+00 0.00 0.000E+00 / a-bc6h12o+ho2 = c5h9+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 / c4h7co1-4 = c4h7+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 / c4h7co2-1 = c4h7+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 / fc6h13o2+ho2 = fc6h13o2h+o2 1.75E+11 0.00 -1.711E+03 ! gc6h13o2+ho2 = gc6h13o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.980E+13 -0.85 3.450E+04 / gc6h13o2+ho2 = gc6h13o2h+o2 1.75E+11 0.00 -1.711E+03 ! hc6h13o2+ho2 = hc6h13o2h+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.039E+13 -0.83 3.448E+04 / hc6h13o2+ho2 = hc6h13o2h+o2 1.75E+11 0.00 -1.711E+03 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 / c4h7co1-2 = c4h7+co 1.151E+13 -0.22 1.398E+04 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 / c4h7co2-2 = c4h7+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 / 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 / neoc6h11-h = c2h2+tc4h9 1.017E+17 -0.99 2.615E+04 rev / 2.000E+11 0.00 7.800E+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 / cc6h13o = c2h5+ic3h7cho 8.628E+20 -2.15 2.148E+04 rev / 8.500E+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 / 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 = c3h6+c3h5-a 2.500E+13 0.00 4.500E+04 rev / 1.000E+10 0.00 1.700E+04 / !Removed c6h11 = c4h8-1+c2h3 2.500E-17 0.00 4.500E+04 ! rev / 1.500E-20 0.00 7.400E+03 / !use MCH: c6h11 = c4h7+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 / c6h12-2 = c2h5+c4h7 1.000E+16 0.00 7.100E+04 rev / 1.000E+13 0.00 0.000E+00 / c6h12-3 = ch3+c5h9 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 / c6h13o2-1+ho2 = c6h13o2h-1+o2 1.750E+11 0.00 -1.711E+03 ! c6h13o2-2+ho2 = c6h13o2h-2+o2 1.750E+10 0.00 -3.275E+03 ! rev / 5.909E+13 -0.85 3.450E+04 / c6h13o2-2+ho2 = c6h13o2h-2+o2 1.750E+11 0.00 -1.711E+03 ! c6h13o2-3+ho2 = c6h13o2h-3+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+11 0.00 -1.711E+03 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 / c6h12o2-5+oh = ch3cho+c4h7+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 / c6h12o2-5+ho2 = ch3cho+c4h7+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 / 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 / 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 / ! add c7 olefin rxns back in. It is formed from MCH 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 / c7h14-2 = c4h7+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 = c4h7+c3h6 2.500E+13 0.00 4.500E+04 rev / 1.000E+13 0.00 9.600E+03 / ! !----------------------- Toluene reactions ---------------------- !NJIT rxns: ! Toluene initiation !c6h5ch3 = ch2cyc6h6-5 2.42e13 0.0 6.94e4 ! analogy to phenol to 2,4cyclohexadienone, A-factor X3 for degeneracy, Li Zhu and Joseph W. Bozzelli, 2002 !c6h5ch3 = c6h5 + ch3 7.94e16 0.0 104000.0 !as c3h6 85dea [11] c106 !c6h5ch3 = c6h5ch2j + h 3.10e15 0.0 89205.0 !92bau/cob [01] c105 ! high pressure limits used in chemaster are above rates !toluene thermal decomposition (c6h5ch3d.inp) (9 and 15 atm results are within about 12 % max diff of each other) c6h5ch3 = c6h5 + ch3 5.06e+74 -16.55 141539. ! 1.00e+00 atm, 1000-2000 k, 9% err !c6h5ch3 = c6h5 + ch3 8.00e+43 -7.68 122266. ! 9.00e+00 atm, 1000-2000 k, 7% err !c6h5ch3 = c6h5 + ch3 3.22e+35 -5.28 116714. ! 1.50e+01 atm, 1000-2000 k, 5% err c6h5ch3 = c6h5ch2j + h 5.84e+53 -10.91 114712. ! 1.00e+00 atm, 1000-2000 k, 8% err !c6h5ch3 = c6h5ch2j + h 1.39e+30 -4.16 99230. ! 9.00e+00 atm, 1000-2000 k, 4% err !c6h5ch3 = c6h5ch2j + h 1.85e+24 -2.49 95256. ! 1.50e+01 atm, 1000-2000 k, 3% err c6h5ch3+o2=c6h5ch2j+ho2 9.3e8 1.301 40939.0 !1/2 of isobut+o2, Chen&Boz JPC A 2000,104,p9715 !c6h5ch3+o2=c6h5ch2j+ho2 4.00e13 0.0 39730.0 !est o697 !c6h5ch3+o2=c6h5ch2j+ho2 3.60e12 0.0 40270.0 !Walker, 1998, Jt Mt Nancy ! Toluene abstraction c6h5ch3+h=c6h6+ch3 7.57e18 -1.66 6410.0 !ncd013 new c108 c6h5ch3+h=c6h5ch2j+h2 4.00e02 3.44 3120.0 !92bau/cob c6h5ch3+oh=c6h5ch2j+h2o 5.19e09 1.0 874.0 !92bau/cob [38] o696 c6h5ch3+o=c6h5ch2j+oh 6.00e10 0.7 7632.0 !as c3h6+o [02] o695 c6h5ch3+ho2=c6h5ch2j+h2o2 1.02E+04 2.50 12339.3 ! Scott & Walker, Comb. Flame 129:365-377 (2002) c6h5ch3+ch3o2=c6h5ch2j+ch3o2h 1.02E+04 2.50 12339.3 ! Analogy with toluene + ho2, Scott & Walker, Comb. Flame 129:365-377 (2002) c6h5ch3+ch3=c6h5ch2j+ch4 2.21E+00 3.50 5675.0 ! analogy with propene + ch3 (91TSA) c6h5ch3+ch3o=c6h5ch2j+ch3oh 9.00E+01 2.95 6032.0 ! Analogy with propene+ch3o, 91TSA, 300-2500 K c6h5ch3+c2h3=c6h5ch2j+c2h4 2.21E+00 3.50 4680.0 ! Analogy with propene+c2h3, 91TSA, 300-2500 K c6h5ch3+c6h5oj=c6h5ch2j+c6h5oh 2.50e11 0.0 5000.0 !abs o699 c6h5ch3+c6h5=c6h5ch2j+c6h6 7.94E+13 0.00 11949.0 ! Heckmann,Hippler,Troe,J., Symp.Combust. Proc. 26, 543-550 (1996), 1100-1420K ! Benzyl decomposition: ! Used product path recommended in on p. 7112 of 1997JON/BAC7105-7114. ! Divided the recommend overall rate equally into two paths: c6h5ch2j = cy13pd5j + c2h2 2.00E+16 0.0 9.70e+04 c6h5ch2j => 2c2h2 + c3h3 2.00E+16 0.0 9.70e+04 c6h5ch2j+o2=phch2ooj 8.15e-08 4.22 -23360.0 !ncdc57 o694 c6h5ch2j+o2=c6h5cho+oh 1.12e11 -0.33 18300.0 !ncdc57 o693 c6h5ch2j+o2=c6h5oj+ch2o 5.30e13 -1.07 10840.0 !ncdc57 o692 c6h5ch2j+oh=phch2oh 2.00e13 0.0 0.0 !91hip/rei o691 c6h5ch2j+o=c6h5cho+h 3.300e14 0.0 0.0 !92Bau/cob pitz101800 phch2oh+oh=c6h5oh+ch2oh 2.61e14 -0.67 1710.0 !ncdc56 o690 c6h5ch2j+ho2=phch2ooh 5.04e58 -14.18 15750.0 !ncdc54 o689 !phch2ooh=phch2oj+oh 1.38e74 -17.69 71980.0 !ncdc54 o688 phch2ooh=phch2oj+oh 4.0e15 0.0 44.00 !A-factor from Chen&Boz. isobut+o2, JPC 104,9715 (2000), Ea is del U298 c6h5ch2j+ho2=phch2oj+oh 2.46e55 -11.97 28920.0 !ncdc54 o687 phch2oj=c6h5+ch2o 1.55e-09 5.33 12530.0 !ncdc55 o686 phch2oj=c6h5cho+h 1.61e08 0.3 4920.0 !ncdc55 o685 ! remove abstraction reaction. Looks neglibible !phch2oh+cy13pd5j=phch2oj+cy13pd 1.20e12 0.0 5000.0 !abs o684 c6h5cho+oh=h2o+c6h5cjo 3.44e09 1.18 -447.0 !92bau/cob [01] o683 c6h5cho+h=h2+c6h5cjo 2.28e10 1.05 3279.0 !92bau/cob [01] o682 c6h5cjo=c6h5+co 3.00e12 0.0 34860.0 !est o681 !! part ix phenol fram chdko + oh = chdjko + h2o 6.00e12 0.0 0.0 !est as [15] o664 chdko + o = chdjko + oh 5.00e12 0.0 0.0 !est as o333 o663 c6h5oh+c6h5=c6h6+c6h5oj 1.00e11 0.0 6064.0 !est o662 c6h5oh+cy13pd5j=cy13pd+c6h5oj 7.20e01 3.1 15425.0 !asch3oh+ch3 o661 c6h5oh+c3h5-a=c6h5oj+c3h6 1.44e01 3.1 6935.0 !87tsa as o483 o659 c6h5oh + c#ccj = c6h5oj+ c3h4-p 3.00e11 0.0 5500.0 !as ch3+c6h5oh o658 c6h5oh + ch3 = c6h5ch3+oh 5.42e14 -0.83 12100.0 !cdczx09 new o657 c6h5oh + ch3 = ch4 + c6h5oj 1.44e01 3.1 6935.0 !87tsa asch3oh+ch3 o654 c6h5oh + o2 =c6h5oj + ho2 1.00e13 0.0 37900.0 !o2 ini o653 c6h5oh + oh = c6h5oj + h2o 6.00e12 0.0 0.0 !88tsa [15] o652 c6h5oh + o = c6h5oj + oh 1.28e13 0.0 2891.0 !90fre/koc [42] o651 ! remove rxn, replace by Bozzelli's new benzene + OH rxns !c6h5oh + h = oh + c6h6 1.99e26 -3.79 14820.0 !ncd038 o640 c6h5oh + h = h2 + c6h5oj 1.15e14 0.0 12390.0 !92bau/cob [01] o639 c6h5oh = h + c6h5oj 1.09e16 0.0 86500.0 !this work o638 c6h5oj = chdjko 9.24e12 -1.02 2050.0 !ncdc61 o632 c6h5oj = co + cy13pd5j 8.54e06 1.74 41420.0 !ncdc61 o626 chdjko = co + cy13pd5j 9.96e15 -0.78 48600.0 !ncdc61 o625 chdjko + h = chdko 1.32e13 0.0 -5660.0 !xiancma38 o620 chdjko + h = c6h5oh 2.00e15 0.0 4440.0 !xiancma38 o619 c6h5oj+chdko=c6h5oh+c6h5oj 1.00e13 0.0 14000.0 !xian$2 o615 c6h5oj+c2h3cho=c2h3co+c6h5oh 2.00e12 0.0 13300.0 !abs o614 ! benzene reactions ! Initiation: c6h6 + o2 = c6h5 + ho2 6.31e13 0.0 67832.0 !boz o611 c6h6 = c6h5 + h 1.67e16 0.0 111500.0 !90rit/boz [03] c 75 !Abstraction: c6h6 + oh = c6h5 + h2o 1.63e08 1.42 1451.0 !92bau/cob [01] o570, 400-1500 K, uncertain=2 c6h6 + h = c6h5 + h2 2.00e13 0.0 18600.0 !90rit/boz [03] c 76 !c6h6 + h = cyc6h7 1.24e53 -12.16 18310.0 !ncd041 c 80 !c6h6 + h = ch2cy24pd 4.57e32 -5.26 23750.0 !ncd041 c 78 ! leave this addition and dissociation step: (note not included in 6/28/02 analyis below) c6h6 + h = linc6h7 1.22e22 -1.87 31200.0 !90rit/boz [03] c 77 !benzene+oh mech add, Chen and Bozzelli, 12/2001, from chemaster input file, oh_bz1b.inp in dosfiles/chemaster, 6/28/02: !little variation with pressure for 1100K and above. ! c6h6+oh = c6h5oh+h 4.99e+08 1.31 6543. ! 1.00e+00 atm, 500-2400 k, 3% err c6h6+oh = c6h5oh+h 8.21e+13 -0.13 10673. ! 1.00e+01 atm, 500-2400 k, 10% err ! c6h6+oh = c6h5oh+h 6.68e+20 -2.02 16758. ! 1.00e+02 atm, 500-2400 k, 11% err !benzene+h mech add, from chemaster input file, h_bz1c.inp in dosfiles/chemaster, 7/1/02: ! c6h6+h = cyc6h7 1.20+125 -33.66 55212. ! 1.00e+00 atm, 700-2000 k, 5% err ! c6h6+h = cyc6h7 4.98+128 -34.47 59329. ! 3.00e+00 atm, 700-2000 k, 8% err !cvn re-fitting: c6h6+h = cyc6h7 3.27+130 -34.75 62718. ! 1.00e+01 atm, 700-2000 k, 16% err c6h6+h = cyc6h7 5.36E+11 -0.329 -6000. ! 1.00e+01 atm ! c6h6+h = cyc6h7 2.40+129 -34.20 64174. ! 3.00e+01 atm, 700-2000 k, 26% err ! c6h6+h = cyc6h7 3.33+124 -32.58 63531. ! 1.00e+02 atm, 700-2000 k, 38% err ! Rate to fulvene does not change much with pressure at 1300K and above. ! Channel only starts to contribute 1% or more compared to cyc6h7 channel for 1300K and above: ! c6h6+h = fulvene+h 6.42e+26 -3.25 46515. ! 1.00e+00 atm, 700-2000 k, 7% err ! c6h6+h = fulvene+h 6.87e+27 -3.54 47297. ! 3.00e+00 atm, 700-2000 k, 6% err c6h6+h = fulvene+h 8.43e+32 -4.95 51244. ! 1.00e+01 atm, 700-2000 k, 3% err ! c6h6+h = fulvene+h 8.23e+42 -7.71 59334. ! 3.00e+01 atm, 700-2000 k, 2% err ! c6h6+h = fulvene+h 3.04e+56 -11.42 71447. ! 1.00e+02 atm, 700-2000 k, 3% err ! *** need to add fulvene and associated rxns (use Marinov?) ! benzene+o mech add, from chemaster input file, o_bz1a.inp in dosfiles/chemaster, 7/1/02: ! rates are all pressure independent from 1 to 200 atm, except for channel to cyclopentadienyl ! which shows some pressure dependence below 700K. Kept channel to cyclopentienyl even though it ! contributes slightly less than 1% of the c6h5o. + h channel because it gives two radicals. ! (note c6h5oj and chdjko are really resonant forms of the same radical) c6h6+o = c6h5oj + h 2.48e+14 -0.34 4674. ! 1.00e+00 atm, 500-2400 k, 1% err ! These next two channels contribute at most 1% of the above channel: c6h6+o = chdko 5.93e+16 -1.15 19560. ! 1.00e+00 atm, 500-2400 k, 14% err c6h6+o = cy13pd5j + hco 5.85e+16 -1.16 21416. ! 1.00e+00 atm, 500-2400 k, 15% err ! !c6h6 + o = chdjko + h 1.68e13 -0.01 2120.0 !ncdc31 o569 c6h6 + ho2 = c6h5 + h2o2 7.50E+03 2.5 27619.0 ! Scott and Walker, Comb. Flame 2002 ! missing some c6h5 consumption paths: see Richter and Howard c6h5 + ho2 = c6h5oj+oh 3.00e13 0.0 0.0 !ncdc76 o567 c6h5+cy13pd=c6h6+cy13pd5j 1.00e12 0.0 0.0 !try !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 = c6h5oj+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 = cy13pd5j+co2 1.70e+33 -5.96 18648. ! 1.00e+00 atm, 600-2500 k, 21% err !c6h5o2 = c6h5oj+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 = c6h5oj+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 = cy13pd5j+co2 2.41e+40 -7.86 26448. ! 8.50e+00 atm, 600-2500 k, 19% err c6h5o2 = c6h5oj+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 ! c6h5 + oh = c6h5oh 3.00e13 0.0 0.0 !recomb 1.6e13 o562 c6h5 + o = cy13pd5j + co 3.65e07 1.89 -1770.0 !ncd061 o561 ! rodc6jdo consumption: o*cc*cc*cj + co = rodc6jdo 1.51e11 0.0 4810.0 !86tsa/ham for c2h3+co=c2h3co ! cyclopentene radical reactions: cyc5h7_1 + o2 = c*occcjc*o 8.00e24 -3.8 20000.0 !scmcp14 o556 cyc5h7_1 + oh = cy13pd + h2o 2.42e13 0.0 0.0 !as c3h7+oh [15] o555 cyc5h5oh + ho2=h2o2+cyc5h4oh 3.61e03 2.55 10531.0 !90tsa [34] o554 cyc5h5oh + ho2=h2o2+cyc5h5oj 1.00e13 0.0 15800.0 !abs ? o553 cyc5h5oh + oh =h2o+ cyc5h4oh 5.48e12 0.0 1731.0 !as ch3oh [20] o552 cyc5h5oh + oh =h2o+ cyc5h5oj 1.00e13 0.0 1697.0 !as ch3oh [25] o551 cyc5h5oh + o = oh + cyc5h4oh 4.17e11 0.0 0.0 !as c2h5oh [13] o540 cyc5h5oh + o = oh + cyc5h5oj 1.00e13 0.0 4683.0 !as ch3oh [25] o539 cyc5h5oh + h = h2 + cyc5h4oh 3.15e12 0.0 0.0 !h&c3h6,3,allara o538 cyc5h5oh + h = h2 + cyc5h5oj 4.00e13 0.0 6094.0 !as ch3oh [25] o537 cyc5h4oh = cypdone + h 1.00e13 0.0 47450.0 !bata o534 ! cyclopentadiene reactions: cy13pd+hco=cy13pd5j+ch2o 7.2e6 1.9 1.701e4 !WJP based on c3h6+hco, A-factor x 2/3, TSANG, J. Phys. Chem. Ref. Data 20,221-273 (1991) cy13pd+ho2=cy13pd5j+h2o2 4.00e12 0.0 15900.0 !ho2 abs o533 cy13pd+o2=cy13pd5j+ho2 4.00e13 0.0 37150.0 !o2addrh o532 cy13pd+oh=cy13pd5j+h2o 3.12e06 2.00 -298.0 !91tsa o519 cy13pd + o = cy13pd5j + oh 6.03e10 0.7 7633.0 !as c3h6+o [15] o518 cy13pd + o = c5h5o1_1 + h 9.39e12 -0.04 150.0 !ncd102 c5h5o1_1 = cypdone + h 2.94e32 -6.5 21220.0 !as ncd105 cy13pd5j+c2h3cho=c2h3co+cy13pd 1.00e13 0.0 8843.0 !as ch3+ch2o o515 cy13pd5j+ho2=cyc5h5oj+oh 1.84e37 -6.8 16910.0 !ncdc50 new o514 cy13pd5j+ho2=cpdooh 1.99e68 -17.17 19570.0 !ncdc50 new o513 cy13pd5j+o2=o*cjc*ccc*o 2.05e13 -1.01 4280.0 !ncd024 o512 cy13pd5j+o2=o*cc*ccjc*o 6.11e17 -2.25 8390.0 !ncd024, p. 304 o511 cy13pd5j+o2=c*cc*c*o+hco 6.77e24 -3.95 17620.0 !ncd024 o510 cy13pd5j + oh = cyc5h5oh 1.24e14 -0.57 0.0 !5xch3+ic3h7 [33] o509 cy13pd5j + o = c*cc*cj + co 1.51e14 -0.29 350.0 !ncd105 o508 cy13pd5j + o = cypdone + h 2.99e13 0.05 0.0 !ncd105 o507 cy13pd5j + o = cyc5h5oj 3.20e-8 4.71 -12990.0 !ncd105 o506 cyc5h5oj=c*cc*cj+co 1.07e79 -19.62 66250.0 !ncd105 o536 cyc5h5oj=cypdone+h 2.94e32 -6.5 21220.0 !ncd105 o535 cpdooh = cyc5h5oj + oh 2.88e76 -18.42 75720.0 !ncdc50 o505 cypdone+h=co+c*cc*cj 2.13e61 -13.27 40810.0 !ncd176 o504 cypdone+h=o*cjc*cc*c 1.60e65 -14.94 36980.0 !ncd176 o503 cypdone+oh=h2o+cpdjone 5.30e07 1.42 1451.0 !as c6h6 o502 cpdjone+o2=co2+cj*cc*c*o 9.67e58 -13.47 38180.0 !ncdc72 o501 c2h2+hcco=cj*cc*c*o 3.16e11 0.0 6000.0 ! WJP analogy with c2h2+c2h3 (Benson, IJCK 21, 233 (1989)) ! c5 linear oxygenates c*occcjc*o+o2=c*occc*o+o*choj 6.29e05 1.65 17480.0 !as scmcp20 o446 o*cc*cc*cj=c2h2+cj*cc*o 3.00e13 0.0 43710.0 !ncdc34 o445 o*cc*cc*cj+o2=o*cc*cc*o+hco 5.42e12 0.0 0.0 !WJP: 92bau/cob analogy with c2h3+o2 o*cc*ccjc*o+o2=hcohco+c*ocjc*o 2.78e08 -0.07 13940.0 !ncd113 o444 o*cc*ccjc*o+o2=o*cc*cc*o+o*choj 1.62e09 -0.03 18800.0 !ncd113 o443 o*cc*ccjc*o+h=c*oc*ccj+hco 2.18e58 -12.39 33110.0 !ncdc60 o442 o*cc*ccjc*o=o*cjc*ccc*o 8.90e22 -3.54 23480.0 !ncd024 o441 o*cjc*ccc*o+o2=c*occjc*o+co2 1.00e30 -5.43 16210.0 !ncd119 o440 o*cjc*ccc*o+o2=cyc4h5o21+co2 1.90e36 -7.7 13760.0 !ncd119, p322 o439 o*cjc*ccc*o+o2=c*ccco2j +co2 2.24e11 -1.07 8880.0 !ncd119 o438 c*occ*cj+co=o*cjc*ccc*o 1.50e11 0.00 4800.0 !WJP: analogy with nc3h7+co, from ic8_2a.mec o*cjc*ccc*o+o =c*occ*cj +co2 1.50e14 0.0 0.0 !est/but/kar o437 c*ccjc*c + o2 =c2h3cho +ch2cho 1.23e36 -7.25 33600.0 !ncd117 o434 c*cc*ccj + o2 = c2h3chcho+ch2o 8.16e10 0.18 9140.0 !ncdc66 o433 !use prf: c2h3chcho + ho2 = c2h3cho + hco + oh 3.5e12 0.00 -1.0e3 !WJP: analogy with c3h5-a+ho2=c3h5o+oh, followed by c3h5o=c2h3+ch2o c2h3chcho + ho2 = hcohco + c2h3 + oh 3.5e12 0.00 -1.0e3 ! o*cjc*cc*c = c*cc*cj + co 7.11e51 -11.89 43810.0 !ncd105 o430 o*cjc*cc*c + o = c*cc*cj + co2 1.00e10 0.0 0.0 !try (Zhong's thesis) o*cjc*cc*c + h = c*cc*cj + hco 1.00e12 0.0 0.0 !try (Zhong's thesis) ! c4 oxygenates !o*cc*cc*o oxidation o*cc*cc*o+h=o*cc*ccj*o+h2 2.64e+13 0.00 3.300e+03!WJP analogy with c2h3cho o*cc*cc*o+o=o*cc*ccj*o+oh 1.19e13 0.00 1.868e+03 !WJP analogy with c2h3cho o*cc*cc*o+oh=o*cc*ccj*o+h2o 1.85e7 1.5 -960.0 !WJP analogy with c2h3cho o*cc*cc*o+ch3=o*cc*ccj*o+ch4 5.22e+06 1.78 5.911e+03!WJP analogy with c2h3cho o*cc*cc*o+ho2=o*cc*ccj*o+h2o2 6.02e12 0.00 1.193e+04 !WJP analogy with c2h3cho o*cc*cc*o+ch3o2=o*cc*ccj*o+ch3o2h 6.02e12 0.00 1.193e+04 !WJP analogy with c2h3cho !coc*ccjo consumption: cj*cc*o+co=o*cc*ccj*o 1.51e11 0.0 4810.0 !WJP 86tsa/ham for c2h3+co=c2h3co c*oc*ccj+o2=ch2o+c*ocjc*o 7.18e49 -11.41 39820.0 !ncdc67 o414 c*oc*ccj+o=hco+c2h3cho 1.00e14 0.0 0.0 !est o413 (fair amount of throughput in benzene oxidation, this is the only consumption step.) c*ccco2j = c3h5-a + co2 1.00e13 0.0 6000.0 !bata o410 c*occjc*o+o2=c*occ*o + o*choj 6.29e05 1.65 17480.0 !scmcp20 o399 c*occjc*o=c2h3cho+hco 1.44e34 -6.77 33260.0 !ncd138 o398 c*occjc*o=cyc4h5o21 3.34e05 1.41 36780.0 !ncd138 o397 c*occc*o+h=h2+c*occcj*o 2.29e10 1.05 3279.0 !as ch2o+h [01] o396 c*occc*o+oh=h2o+c*occcj*o 3.49e09 1.18 -447.0 !as ch2o+oh [29] o395 c*occcj*o+o2=c2h4+dhco2j 1.61e45 -9.92 20670.0 !ncdc59 o394 ch2ch2cho+co=c*occcj*o 1.50e11 0.00 4800.0 !WJP: analogy with nc3h7+co, from ic8_2a.mec c*occ*cj+o2=c2h3cho+o*choj 1.47e03 2.25 650.0 !scmcp18 o391 c*occ*cj+o2=c*occ*o+hco 5.42e12 0.0 0.0 !WJP: 92bau/cob analogy with c2h3+o2 c*cc*c*o+oh=cj*cc*c*o+h2o 2.02e13 0.0 5933.0 ! analogy with c2h4+oh. ! wjp: lumped all the abstraction reactions for vinylic H to the radical cj*cc*c*o ! since it is the only of 3 possible in the mechanism. c*cc*c*o+h=c*cccj*o 1.69e07 1.03 -550.0 !ncd133 o390 c*cc*c*o+h=c3h5-a+co 6.60e13 -0.02 2740.0 !ncd133 o389 c*cccj*o = co+ c3h5-a 6.12e05 0.92 -1120.0 !ncd133 o385 c4h6 + oh = c*cc*cj + h2o 8.43e12 0.0 -874.0 !88liu/mul o384 c*cc#c + o = cj*c*o + c2h3 1.00e13 0.0 0.0 !est o383 (a lot of rxn throughput here when the fuel is benzene. We probably need more rxns to consume c*cc#c c*cc*cj + o2 = c2h3cho +hco 3.32e24 -3.67 6190.0 !ncd120 o382 ! c3 oxydation c*occ*o + o = ch2cho + o*choj 6.00e12 0.0 0.0 !est o380 c*ocjc*o + o2 = hcohco +o*choj 4.12e13 -0.46 21710.0 !scmcp12 o379 !cj*cc*o oxidation cj*cc*o=c2h3co 1.4e9 0.98 32100.0 !Eabs=12.7-(28.2*0.37) RS=29.8 (tab A.1 Benson for cycbutene) Afactor: Table 2, nhept paper !c2h2+hco=cj*cc*o 6.0e11 0.0 7.75e3 !Bau/cob94 for c2h2+ch3=c2h2ch3 c2h2+hco=cj*cc*o 7.77e6 1.41 7755.0 ! Analogy with c2h2+ch3, Kislitsyn, Slagle and Knyazev, 29th Symp, 2002, 300-3000K. cj*cc*o+o2=hcohco+hco 5.42e12 0.0 0.0 !WJP: 92bau/cob analogy with c2h3+o2 c3h5-a + oh = c3h4-a + h2o 6.03e12 0.0 0.0 !91tsa [08] o305 (Add this to all LLNL mechs) dhco2j=co2+o*choj 3.00e13 0.0 4000.0 !bata scission o302 ! c2 oxydation c*ocjoh+o2=o*choj+hocho 2.82e22 -3.68 11660.0 !ncd034, P. 223 of Zhong's thesis cj*c*o + o2 = co2 + hco 2.68e28 -4.8 6890.0 !ncdc27 o291 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 ! c1 oxidation ! 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 ! Include reactions not in LLNL c1-c4 mech, but in LLNL oxygenated fuel mechs. ch3oco = ch3o+co 5.831E+12 0.00 1.928E+04 !from Curran et al. methyl formate mechanism, and Pitz et al. dibutyl maleate mech. rev/ 1.500E+11 0.00 4.800E+03 / ch3oco = ch3+co2 1.185E+12 -0.03 1.262E+04 rev / 1.500E+11 0.00 3.520E+04 / !from Curran et al. methyl formate mechanism, and Pitz et al. dibutyl maleate mech. c6h5ch2j+cy13pd=cy13pd5j+c6h5ch3 2.50e11 0.0 5000.0 !abs c110 ch3cy24pd+ch3=ch4+cpdjch3 2.50e11 0.0 5000.0 !abs c104 ch3cy24pd+ch3=ch4+ch2cy24pd 2.50e11 0.0 6000.0 !abs c103 ch3cy24pd+h=h2+ch2cy24pd 1.20e14 0.0 8000.0 !as tol+h [16] c102 cyc5h4ch3+h2=ch3cy24pd+h 2.00e13 0.0 46000.0 !90rit/boz [03] c101 ! only reaction for styrene radical, leave in, in case we add more c6h6+c2h3=styr+h 7.94e11 0.0 6400.0 !89fah/ste c 83 ! cyclopentene reactions cyc5h8 + h = cyc5h9 4.11e47 -11.49 8490.0 !ncd029 c 74 cyc5h8 + h = c3h5-a + c2h4 1.28e27 -4.07 11800.0 !ncd029 c 73 cyc5h8 = cyc5h7_1 + h 5.00e15 0.0 84170.0 !85dean [11] c 72 cyc5h7_1 + h2 = cyc5h8 + h 1.08e05 2.38 19000.0 !as c3h5+h2 [08] c 71 ! cyclopentadiene pyrolysis cy13pd+cy13pd=dicypd 1.00e13 0.0 31250.0 !try c 70 cy13pd+cy13pd5j=ind+ch3 3.22e15 -1.37 16710.0 !ncd082 c 66 cy13pd+c*cc*cj=c4h6+cy13pd5j 3.00e12 0.0 6000.0 !abs c 65 cy13pd+c3h5-a=c3h6+cy13pd5j 6.00e12 0.0 12000.0 !abs c 64 cy13pd+c2h3=c6h6+ch3 2.12e67 -16.08 42640.0 !ncd116 c 63 cy13pd+c2h3=cy13pd5j+c2h4 1.20e-01 4.0 0.0 !dean mech c 62 cy13pd+ch3=ch4+cy13pd5j 1.80e-1 4.0 0.0 !dean est c 61 cy13pd + h = cyc5h7_1 6.00e-1 2.78 -12460.0 !ncd007 c 60 cy13pd + h = c2h2 + c3h5-a 1.64e36 -5.99 32500.0 !ncd007 c 59 cy13pd + h = c*ccjc*c 1.40e14 -0.18 3150.0 !ndc007 c 58 cy13pd + h = h2 + cy13pd5j 1.30e06 2.4 4471.0 !as c3h8+h-> [15] c 57 cy13pd = cy13pd5j + h 5.96e14 0.0 75100.0 !dsa15 !cy13pd5j+cy13pd5j=naph+h2 5.00e13 0.0 22000.0 !est c 55 !cy13pd5j+cy13pd5j = bicpdj+h 4.87E+53 -12.34 49703. ! 1.00E+00 atm, 700-2400 K, 11% err cy13pd5j+cy13pd5j = bicpdj+h 6.39E+63 -15.10 58777. ! 8.50E+00 atm, 700-2400K, 18% err !cy13pd5j+cy13pd5j = bicpd 3.84e+148 -40.68 62839. ! 1.00E+00 atm, 700-2400 K, 39% err cy13pd5j+cy13pd5j = bicpd 1.84e+150 -40.75 67789. ! 8.50E+00 atm, 700-2400 K, 36% err ! use cypd as model for abstraction rxns for bicpd bicpd+o2=bicpdj+ho2 4.00e13 0.0 37150.0 !o2addrh o532; analogy with cypd bicpd+oh=bicpdj+h2o 3.12e06 2.00 -298.0 !91tsa o519; analogy with cypd bicpd+o=bicpdj+oh 6.03e10 0.7 7633.0 !as c3h6+o [15] o518; analogy with cypd bicpd+h= bicpdj+h2 1.30e06 2.4 4471.0 !as c3h8+h-> [15] c 57; analogy with cypd bicpd+ho2=bicpdj+h2o2 4.00e12 0.0 15900.0 !ho2 abs o533; analogy with cypd bicpd+ch3=bicpdj+ch4 1.80e-1 4.0 0.0 !dean est c 61; analogy with cypd bicpdj =naph + h 3.0e11 0.0 2.0e4 ! bozzelli, 12/28/00 cy13pd5j+c3h6=cpdc*c+ch3 1.49e11 -0.06 29790.0 !ncd023 c 54 cy13pd5j + c2h3 = cpdc*c 4.82e13 0.0 0.0 !as c3h5+c2h3 91tsa c 53 ! no consumption reactions for cpdc*c cy13pd5j + ch3 = ch3cy24pd 6.25e48 -10.44 19130.0 !ncd021 c 52 cy13pd5j + ch3=h+cyc5h4ch3 1.00e78 -18.21 62870.0 !ncd021 c 51 ! cyclohexandienyl cyc6h7 + h = c4h6 + c2h2 6.50e13 0.0 0.0 !boz est c 88 cyc6h7 = linc6h7 3.0e13 0.0 46400.0 !Bozzelli, 2003 estimate linc6h7 = c*cc*cj + c2h2 5.50e14 0.0 41000.0 !90rit/boz [03] c 42 ! (add linc6h7 + o2 = ch2o + c*cc*cc*o o*cc*cc*c if significant linc6h7 is formed. o*cc*cc*cj is already in the mech.) ! linear species pyrolysis ! c*cc*cc rxns c*cc*cc+h = c4h6 + ch3 5.20e71 -16.38 51060.0 !ncd008 c 41 c*cc*ccj+h2 = h + c*cc*cc 1.08e05 2.38 18990.0 !as c3h5 91tsa [08] c 40 c*cc*ccj+h = c*cc*cc 2.33e20 -1.6 3020.0 !ncd005 c 39 c*cc*ccj+h = c*cc*cj + ch3 2.91e26 -2.18 36770.0 !ncd005 c 38 c*ccjc*c = c*cc*ccj 5.35e11 -0.7 60.0 !ds001 c 37 !c4h6 = c2h3 + c2h3 1.18e56 -11.16 132360.0 !ncd004 c 36 c*cc*cj+c2h4= c4h6+c2h3 6.31e11 0.0 7800.0 !81ker/mos [13] c 35 c*cc*cj + h2 = h + c4h6 3.90e09 0.5 3704.0 !88wei/bon [12] c 34 c*cc*cj + h = c4h6 1.13e45 -9.05 15830.0 !ncd004 c 33 c*cc*cj + h = c2h3 + c2h3 3.91e46 -8.66 32250.0 !ncd004 c 32 c*cc*cj = c2h2 + c2h3 1.00e14 0.0 43890.0 !85dea [11] c 31 c*cc#c + h = c*cc*cj 5.50e12 0.0 2400.0 !85dea [11] c 30 ! 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 ! to do: ! add n-c4h3(c#cc*cj)(chcchch)(hcchcch, Marinov) +c2h2 rxns to form benzene (McEnally and Pfefferle) ! n-c4h3(c#cc*cj, hcchcch) rxns to make benzene, phenyl ! hcchcch+c2h2=c6h5 9.60E+70 -17.77 31300.! Wang 1994 (also in Marinov 1998) ! reactions to form n-c4h3(c#cc*cj, hcchcch) ! ! fulvene: (from Marinov et al., n-Butane Flame, Combustion Flame 114, 192-213 (1998)) ! This is duplicate to Bozzelli's rate. Bozzelli's rate has a high activation energy ! of about 40 kcal and Marinov's rate has 2kcal Ea! ! fulvene+h=c6h6+h 3.00E+12 0.5 2000.0 !Marinov 1998 fulvene+h=fulvenyl+h2 3.03E+2 3.3 5690. !Marinov 1998 fulvene+oh=fulvenyl+h2o 1.63E+8 1.42 1454. !Marinov 1998 fulvenyl+h=c6h5+h 1.00E+14 0.0 0.0 !Marinov 1998 fulvenyl+o2=cypdone+hco 1.00E+12 0.0 0.0 !Marinov 1998 ! need any more c3h3 forming rxns? ! !----------------------- MCH Reactions --------------------------------------- !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 cychexrad + ch3 = mch 6.63e14 -0.57 0.0 !henrys value for radical recombination 6.63e14 !mch = c7h14gl 1.253e16 0.0 86042 !mch = c7h14af 1.253e16 0.0 86042 !mch = c7h1416 2.512e16 0.0 82457 !mch = cychexrad + ch3 1.26e16 0.0 87954 c6h11 = cychexrad 1.0e08 0.86 5900 !2.75e08 1.0 6580 !calculated ac7h13f = mchr1 1.0e08 0.86 5900 !2.74910e+08 1.0 6580 !calculated gc7h13l = mchr2 1.0e08 0.86 5900 !2.74910e+08 1.0 6580 !calculated c7h13 = mchr2 1.0e08 0.86 8700 !2.74910e+08 1.0 10130 !calculated c7h13 = mchr3 1.0e08 0.86 8500 !2.74910e+08 1.0 6580 !calculated kc7h13g = mchr3 1.0e08 0.86 5900 !2.74910e+08 1.0 6580 !calculated ec7h13a = mchr4 1.0e08 0.86 5900 !2.74910e+08 1.0 6580 !calculated x13c6h96 = cycc6h91 1.0e08 0.86 6900 !1.62326e+09 1.0 6580 !calculated x14c6h96 = cycc6h92 1.0e08 0.86 6900 !1.62326e+09 0.0 6580 !calculated c7h13 = cychexch2 1.0e08 0.86 1903 !4.65578e+07 1.0 9130 !calculated 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 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 ! h atom abstraction mch + h = mchr1 + h2 6.02e05 2.40 2583 mch + h = mchr2 + h2 2.6e06 2.40 4471 mch + h = mchr3 + h2 2.6e06 2.40 4471 mch + h = mchr4 + h2 1.3e06 2.40 4471 mch + h = cychexch2 + h2 6.651e05 2.54 6756 mch + ch3 = mchr1 + ch4 6.01e-10 6.362 893 mch + ch3 = mchr2 + ch4 3.02 3.46 5481 mch + ch3 = mchr3 + ch4 3.02 3.46 5481 mch + ch3 = mchr4 + ch4 1.51 3.46 5481 mch + ch3 = cychexch2 + ch4 4.521e-01 3.65 7154 mch + o2 = mchr1 + ho2 1.0e13 0.0 48200 mch + o2 = mchr2 + ho2 4.0e13 0.0 49640 mch + o2 = mchr3 + ho2 4.0e13 0.0 49640 mch + o2 = mchr4 + ho2 2.0e13 0.0 49640 mch + o2 = cychexch2 + ho2 3.0e13 0.0 52290 mch + ho2 = mchr1 + h2o2 3.61e03 2.55 10532 mch + ho2 = mchr2 + h2o2 1.928e04 2.6 13910 mch + ho2 = mchr3 + h2o2 1.928e04 2.6 13910 mch + ho2 = mchr4 + h2o2 9.64e03 2.6 13910 mch + ho2 = cychexch2 + h2o2 2.3799e04 2.55 16494 mch + oh = mchr1 + h2o 5.733e10 0.51 63 mch + oh = mchr2 + h2o 9.34e07 1.61 -35 mch + oh = mchr3 + h2o 9.34e07 1.61 -35 mch + oh = mchr4 + h2o 4.67e07 1.61 -35 mch + oh = cychexch2 + h2o 5.268e09 0.97 1586 mch + ch3o = mchr1 + ch3oh 2.29e10 0.0 2873 mch + ch3o = mchr2 + ch3oh 2.9e11 0.0 4571 mch + ch3o = mchr3 + ch3oh 2.9e11 0.0 4571 mch + ch3o = mchr4 + ch3oh 1.45e11 0.0 4571 mch + ch3o = cychexch2 + ch3oh 2.1699e11 0.0 6458 mch + o = mchr1 + oh 3.830e5 2.41 1140 mch + o = mchr2 + oh 1.102e06 2.45 2830 mch + o = mchr3 + oh 1.102e06 2.45 2830 mch + o = mchr4 + oh 5.51e05 2.45 2830 mch + o = cychexch2 + oh 9.798e05 2.43 4750 x16c7h12 + h = x16c7h114 + h2 1.3e06 2.4 4471 !secondary x16c7h12 + ch3 = x16c7h114 + ch4 1.51 3.46 5481 !secondary x16c7h12 + o = x16c7h114 + oh 5.51e05 2.45 2830 !secondary x16c7h12 + oh = x16c7h114 + h2o 4.67e07 1.61 -35 !secondary 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 cychexene + h = cycc6h91 + h2 6.752e05 2.36 207 !(ax4) allyls cychexene + ch3 = cycc6h91 + ch4 7.38 3.31 4002 !(ax4) allyls cychexene + o = cycc6h91 + oh 1.32e06 2.43 1210 !(ax4) allyls cychexene + oh = cycc6h91 + h2o 5.528e04 2.64 -1919 !(ax4) allyls cychexene + h = cycc6h92 + h2 2.6e6 2.4 4471 !(ax4) s cychexene + ch3 = cycc6h92 + ch4 3.02 3.46 5481 !(ax4) s cychexene + o = cycc6h92 + oh 1.102e6 2.45 2830 !(ax4) s cychexene + oh = cycc6h92 + 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 = cychexrad 1.32e13 0.0 3260 !h add to inter c=c 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 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 x14c5h8 + h = c5h9 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 x13cychex + h = cycc6h91 1.32e13 0.0 3260 !h add to inter c=c x135c6h8 + h = x13c6h96 1.32e13 0.0 3260 !h add to inter c=c x135c6h8 + h = x14c6h96 1.32e13 0.0 3260 !h add to inter c=c x14c6h96 + h = x2c6h1016 1.32e13 0.0 3260 !h add to inter c=c x13c6h96 + h = x3c6h1016 1.32e13 0.0 3260 !h add to inter c=c ! 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 x13cychex + h = cycc6h92 1.32e13 0.0 3260 !h add to int c=c x14cychex + h = cycc6h92 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 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 c*cc*cc + h = c5h9 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 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 c5h9 + 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 c2h4 + c3h5-s =c5h9 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 c2h4 + c*cc*cj = x13c6h96 1.32e4 2.48 6130 !c=c rad or c-c rad add to ext c=c c5h9 + 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 c5h10ad + c2h4 = c7h14af 1.32e04 2.48 6130 !c rad add to ext c=c c5h1014 + c2h4 = c7h14gl 1.32e04 2.48 6130 !c rad add to ext c=c c5h10ad + c2h4 = c7h14gl 1.32e04 2.48 6130 !c rad add to ext c=c !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 c4h7 + c3h6 = ec7h13a 8.8e3 2.48 6130 !c rad add to ext c=c c3h6 + c2h3 = c5h9 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 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 c4h6 + c2h3 = x14c6h96 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 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 cychexene + ch3 = mchr2 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 c3h4-a + c4h7 = 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 ! formation of 2 radicals from a stable species c3h5-a + c3h5-a = x15c6h10 6.63e14 -0.57 0.0 !henrys value for radical recombination c3h5-a + c4h7 = 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 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 c4h7 + nc3h7 = c7h14-1 6.63e14 -0.57 0.0 !henrys value for radical recombination c5h9 + c2h5 = c7h14-1 6.63e14 -0.57 0.0 !henrys value for radical recombination c*cc*cj + ch3 = c*cc*cc 6.63e14 -0.57 0.0 !henrys value for radical recombination ! rates taken from nist !cychexene = x13cychex + h2 1.9e16 0.0 71199 !nist 1 rxn cychexene = c4h6 + c2h4 3.64e62 -13.8 92030 ! nist 15rxns, 1970 on used x13cychex = c6h6 + h2 2.36e19 -1.38 67530 !nist 2rxn x13cychex = cyc6h7 + h 5.01e15 0.0 72600 !nist 1rxn !use prf: cyc6h7 = c6h6 + h 4.8e25 -3.46 33480 !nist 2rxn cyc6h7 = c*cc*cj + 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 !wang starts here ! reactions of h2/o2 ! !use prf: h+o2 = o+oh 8.300e+13 0.000 14413.00 !gri !use prf: o+h2 = h+oh 5.000e+04 2.670 6290.00 !gri !use prf: oh+h2 = h+h2o 2.160e+08 1.510 3430.00 !gri !use prf: oh+oh = o+h2o 3.570e+04 2.400 -2110.00 !gri !use prf: h+h+m = h2+m 1.000e+18 -1.000 0.00 !gri ! h2/0.0/ h2o/0.0/ ch4/2.0/ co2/0.0/ c2h6/3.00/ ar/0.63/ h+h+h2 = h2+h2 9.000e+16 -0.600 0.00 !gri h+h+h2o = h2+h2o 6.000e+19 -1.250 0.00 !gri h+h+co2 = h2+co2 5.500e+20 -2.000 0.00 !gri !use prf: h+oh+m = h2o+m 2.200e+22 -2.000 0.00 !gri ! h2/0.73/ h2o/3.65/ ch4/2.0/ c2h6/3.0/ ar/0.38/ !use prf: o+h+m = oh+m 5.000e+17 -1.000 0.00 !gri ! h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ !use prf: o+o+m = o2+m 1.200e+17 -1.000 0.00 !gri ! h2/ 2.4/ h2o/15.4/ ch4/ 2.0/ co/ 1.75/ co2/ 3.6/ c2h6/ 3.0/ ar/ 0.83/ !use prf: h+o2+m = ho2+m 2.800e+18 -0.860 0.00 !gri ! o2/0.0/ h2o/0.0/ co/0.75/ co2/1.5/ c2h6/1.5/ n2/0.0/ ar/0.0/ h+o2+o2 = ho2+o2 3.000e+20 -1.720 0.00 !gri h+o2+h2o<=>ho2+h2o 1.652e+19 -0.760 0.00 !gri h+o2+n2 = ho2+n2 2.600e+19 -1.240 0.00 !gri h+o2+ar = ho2+ar 7.000e+17 -0.800 0.00 !gri !use prf: oh+oh(+m) = h2o2(+m) 7.400e+13 -0.370 0.00 !gri ! low / 2.300e+18 -0.900 -1700.00/ ! troe/ 0.7346 94.00 1756.00 5182.00 / ! h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ ! ! reactions of ho2 ! ho2+h = o+h2o 3.970e+12 0.000 671.00 !gri !use prf: ho2+h = o2+h2 1.660e+13 0.000 820.00 !gri# !use prf: ho2+h = oh+oh 7.080e+13 0.000 300.00 !gri# !use prf: ho2+o = oh+o2 2.000e+13 0.000 0.00 !gri !use prf: ho2+oh = o2+h2o 4.640e+13 0.000 -500.00 !gri !use prf: ho2+ho2 = o2+h2o2 1.300e+11 0.000 -1630.00 !gri ! duplicate !use prf: ho2+ho2 = o2+h2o2 4.200e+14 0.000 12000.00 !gri ! duplicate ! ! reactions of h2o2 !all !use prf: ! h2o2+h = ho2+h2 1.210e+07 2.000 5200.00 !gri ! h2o2+h = oh+h2o 1.000e+13 0.000 3600.00 !gri ! h2o2+o = oh+ho2 9.630e+06 2.000 4000.00 !gri ! h2o2+oh = ho2+h2o 1.750e+12 0.000 320.00 !gri ! duplicate ! h2o2+oh = ho2+h2o 5.800e+14 0.000 9560.00 !gri ! duplicate ! ! reactions of co/co2 ! all !use prf: ! co+o+m = co2+m 6.020e+14 0.000 3000.00 !gri ! h2/2.0/ o2/6.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/3.5/ c2h6/3.0/ ar/0.5/ ! co+oh = co2+h 4.760e+07 1.228 70.00 !gri ! co+h2(+m) = ch2o(+m) 4.300e+07 1.500 79600.00 !gri ! low / 5.070e+27 -3.420 84350.00/ ! troe/ 0.9320 197.00 1540.00 10300.00 / ! h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ ! co+o2 = co2+o 2.500e+12 0.000 47800.00 !gri ! co+ho2 = co2+oh 1.500e+14 0.000 23600.00 !gri ! ! reactions of c ! c+oh = co+h 5.000e+13 0.000 0.00 !gri c+o2 = co+o 5.800e+13 0.000 576.00 !gri ! ! reactions of ch ! ch+h = c+h2 1.100e+14 0.000 0.00 !gri ch+o = co+h 5.700e+13 0.000 0.00 !gri ch+oh = hco+h 3.000e+13 0.000 0.00 !gri !use prf: ch+h2 = ch2+h 1.107e+08 1.790 1670.00 !gri ch+h2o = ch2o+h 5.710e+12 0.000 -755.00 !gri !use prf: ch+o2 = hco+o 3.300e+13 0.000 0.00 !gri ch+co(+m) = hcco(+m) 5.000e+13 0.000 0.00 !gri low / 2.690e+28 -3.740 1936.00/ troe/ 0.5757 237.00 1652.00 5069.00 / h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ ch+co2 = hco+co 3.400e+12 0.000 690.00 !gri ! ! reactions of hco !all !use prf: ! hco+h(+m) = ch2o(+m) 1.090e+12 0.480 -260.00 !gri ! low / 1.350e+24 -2.570 1425.00/ ! troe/ 0.7824 271.00 2755.00 6570.00 / ! h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ ! hco+h = co+h2 7.340e+13 0.000 0.00 !gri ! hco+o = co+oh 3.000e+13 0.000 0.00 !gri ! hco+o = co2+h 3.000e+13 0.000 0.00 !gri ! hco+oh = co+h2o 5.000e+13 0.000 0.00 !gri ! hco+m = co+h+m 1.870e+17 -1.000 17000.00 !gri ! h2/2.0/ h2o/18.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ! hco+o2 = co+ho2 7.600e+12 0.000 400.00 !gri ! ! reactions of ch2(triplet) ! !use prf: ch2+h(+m) = ch3(+m) 2.500e+16 -0.800 0.00 !gri ! low / 3.200e+27 -3.140 1230.00/ ! troe/ 0.6800 78.00 1995.00 5590.00 / ! h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ ch2+o = hco+h 8.000e+13 0.000 0.00 !gri ch2+oh = ch2o+h 2.000e+13 0.000 0.00 !gri !use prf: ch2+oh = ch+h2o 1.130e+07 2.000 3000.00 !gri !use prf: ch2+h2 = h+ch3 5.000e+05 2.000 7230.00 !gri !use prf: ch2+o2 = hco+oh 1.060e+13 0.000 1500.00 !gri## !use prf: ch2+o2 = co2+h+h 2.640e+12 0.000 1500.00 !gri## ch2+ho2 = ch2o+oh 2.000e+13 0.000 0.00 !gri ch2+c = c2h+h 5.000e+13 0.000 0.00 !gri !use prf: ch2+co(+m) = ch2co(+m) 8.100e+11 0.500 4510.00 !gri ! low / 2.690e+33 -5.110 7095.00/ ! troe/ 0.5907 275.00 1226.00 5185.00 / ! h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ ch2+ch = c2h2+h 4.000e+13 0.000 0.00 !gri ch2+ch2 = c2h2+h2 3.200e+13 0.000 0.00 !gri ! ! reactions of ch2(singlet) ! ch2(s)+n2 = ch2+n2 1.500e+13 0.000 600.00 !gri ch2(s)+ar = ch2+ar 9.000e+12 0.000 600.00 !gri !use prf: ch2(s)+h = ch+h2 3.000e+13 0.000 0.00 !gri ch2(s)+o = co+h2 1.500e+13 0.000 0.00 !gri ch2(s)+o = hco+h 1.500e+13 0.000 0.00 !gri !use prf: ch2(s)+oh = ch2o+h 3.000e+13 0.000 0.00 !gri !use prf: ch2(s)+h2 = ch3+h 7.000e+13 0.000 0.00 !gri !use prf: ch2(s)+o2 = h+oh+co 2.800e+13 0.000 0.00 !gri ch2(s)+o2 = co+h2o 1.200e+13 0.000 0.00 !gri ch2(s)+h2o(+m) = ch3oh(+m) 2.000e+13 0.000 0.00 !gri low / 2.700e+38 -6.300 3100.00/ troe/ 0.1507 134.00 2383.00 7265.00 / h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ch2(s)+h2o = ch2+h2o 3.000e+13 0.000 0.00 !gri ch2(s)+co = ch2+co 9.000e+12 0.000 0.00 !gri ch2(s)+co2 = ch2+co2 7.000e+12 0.000 0.00 !gri !use prf: ch2(s)+co2 = ch2o+co 1.400e+13 0.000 0.00 !gri ! ! reactions of ch2o !all but one !use prf: ! ch2o+h(+m) = ch2oh(+m) 5.400e+11 0.454 3600.00 !gri ! low / 1.270e+32 -4.820 6530.00/ ! troe/ 0.7187 103.00 1291.00 4160.00 / ! h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ! ch2o+h(+m) = ch3o(+m) 5.400e+11 0.454 2600.00 !gri ! low / 2.200e+30 -4.800 5560.00/ ! troe/ 0.7580 94.00 1555.00 4200.00 / ! h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ! ch2o+h = hco+h2 2.300e+10 1.050 3275.00 !gri ! ch2o+o = hco+oh 3.900e+13 0.000 3540.00 !gri ! ch2o+oh = hco+h2o 3.430e+09 1.180 -447.00 !gri ! ch2o+o2 = hco+ho2 1.000e+14 0.000 40000.00 !gri ! ch2o+ho2 = hco+h2o2 1.000e+12 0.000 8000.00 !gri ch2o+ch = ch2co+h 9.460e+13 0.000 -515.00 !gri ! ! reactions of ch3 ! !use prf: ch3+h(+m) = ch4(+m) 1.270e+16 -0.630 383.00 !gri ! low / 2.477e+33 -4.760 2440.00/ ! troe/ 0.7830 74.00 2941.00 6964.00 / ! h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ !use prf: ch3+o = ch2o+h 8.430e+13 0.000 0.00 !gri !use prf: ch3+oh(+m) = ch3oh(+m) 6.300e+13 0.000 0.00 !gri ! low / 2.700e+38 -6.300 3100.00/ ! troe/ 0.2105 83.50 5398.00 8370.00 / ! h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ !use prf: ch3+oh = ch2+h2o 5.600e+07 1.600 5420.00 !gri !use prf: ch3+oh = ch2(s)+h2o 2.501e+13 0.000 0.00 !gri !use prf: ch3+o2 = o+ch3o 3.083e+13 0.000 28800.00 !gri !use prf: ch3+o2 = oh+ch2o 3.600e+10 0.000 8940.00 !gri !use prf: ch3+ho2 = ch4+o2 1.000e+12 0.000 0.00 !gri !use prf: ch3+ho2 = ch3o+oh 1.340e+13 0.000 0.00 !gri !use prf: ch3+h2o2 = ch4+ho2 2.450e+04 2.470 5180.00 !gri ch3+c = c2h2+h 5.000e+13 0.000 0.00 !gri ch3+ch = c2h3+h 3.000e+13 0.000 0.00 !gri !use prf: ch3+hco = ch4+co 8.480e+12 0.000 0.00 !gri !use prf: ch3+ch2o = ch4+hco 3.320e+03 2.810 5860.00 !gri ch3+ch2 = c2h4+h 4.000e+13 0.000 0.00 !gri !use prf: ch3+ch2(s) = c2h4+h 1.200e+13 0.000 -570.00 !gri !ch3+ch3(+m) = c2h6(+m) 2.120e+16 -0.970 620.00 !gri ! low / 1.770e+50 -9.670 6220.00/ ! troe/ 0.5325 151.00 1038.00 4970.00 / ! h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ !use prf: ch3+ch3(+m) = c2h6(+m) 6.770e+16 -1.18 6.540e+02 ! low / 3.4000e+41 -7.0300e+00 2.7630e+03 / ! troe/0.619 7.3200e+01 1.1800e+03 9.9990e+03 / ! h2/2.5/ h2o/6.3/ co/1.9/ co2/3.8/ ch4/2.0/ c2h6/3.0/ ar/0.4/ !use prf: ch3+ch3 = h+c2h5 4.990e+12 0.100 10600.00 !gri ch3+hcco = c2h4+co 5.00e+13 0.0 0.0 !estimated ch3+c2h = c3h3+h 2.41e+13 0.0 0.0 !86tsa/ham ! ! reactions of ch3o ! ch3o+h(+m) = ch3oh(+m) 5.000e+13 0.000 0.00 !gri low / 8.600e+28 -4.000 3025.00/ troe/ 0.8902 144.00 2838.00 45569.00 / h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ch3o+h = ch2oh+h 3.400e+06 1.600 0.00 !gri ch3o+h = ch2o+h2 2.000e+13 0.000 0.00 !gri ch3o+h = ch3+oh 3.200e+13 0.000 0.00 !gri ch3o+h = ch2(s)+h2o 1.600e+13 0.000 0.00 !gri ch3o+o = ch2o+oh 1.000e+13 0.000 0.00 !gri ch3o+oh = ch2o+h2o 5.000e+12 0.000 0.00 !gri !use prf: ch3o+o2 = ch2o+ho2 4.280e-13 7.600 -3530.00 !gri ! ! reactions of ch2oh ! !use prf: ch2oh+h(+m) = ch3oh(+m) 1.800e+13 0.000 0.00 !gri ! low / 3.000e+31 -4.800 3300.00/ ! troe/ 0.7679 338.00 1812.00 5081.00 / ! h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ch2oh+h = ch2o+h2 2.000e+13 0.000 0.00 !gri ch2oh+h = ch3+oh 1.200e+13 0.000 0.00 !gri ch2oh+h = ch2(s)+h2o 6.000e+12 0.000 0.00 !gri ch2oh+o = ch2o+oh 1.000e+13 0.000 0.00 !gri ch2oh+oh = ch2o+h2o 5.000e+12 0.000 0.00 !gri !use prf: ch2oh+o2 = ch2o+ho2 1.800e+13 0.000 900.00 !gri ! ! reactions of ch4 ! !use prf: ch4+h = ch3+h2 6.600e+08 1.620 10840.00 !gri !use prf: ch4+o = ch3+oh 1.020e+09 1.500 8600.00 !gri !use prf: ch4+oh = ch3+h2o 1.000e+08 1.600 3120.00 !gri !use prf: ch4+ch = c2h4+h 6.000e+13 0.000 0.00 !gri ch4+ch2 = ch3+ch3 2.460e+06 2.000 8270.00 !gri !use prf: ch4+ch2(s) = ch3+ch3 1.600e+13 0.000 -570.00 !gri ch4+c2h = c2h2+ch3 1.810e+12 0.0 500.0 !86tsa/ham ! ! reactions of ch3oh !all but 1 !use prf: ! ch3oh+h = ch2oh+h2 1.700e+07 2.100 4870.00 !gri ! ch3oh+h = ch3o+h2 4.200e+06 2.100 4870.00 !gri ! ch3oh+o = ch2oh+oh 3.880e+05 2.500 3100.00 !gri ch3oh+o = ch3o+oh 1.300e+05 2.500 5000.00 !gri ! ch3oh+oh = ch2oh+h2o 1.440e+06 2.000 -840.00 !gri ! ch3oh+oh = ch3o+h2o 6.300e+06 2.000 1500.00 !gri ! ch3oh+ch3 = ch2oh+ch4 3.000e+07 1.500 9940.00 !gri ! ch3oh+ch3 = ch3o+ch4 1.000e+07 1.500 9940.00 !gri ! ! reactions of c2h ! !use prf: c2h+h(+m) = c2h2(+m) 1.000e+17 -1.000 0.00 !gri ! low / 3.750e+33 -4.800 1900.00/ ! troe/ 0.6464 132.00 1315.00 5566.00 / ! h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ !use prf: c2h+o = ch+co 5.000e+13 0.000 0.00 !gri c2h+oh = h+hcco 2.000e+13 0.000 0.00 !gri !use prf: c2h+o2 = hco+co 5.000e+13 0.000 1500.00 !gri c2h+h2 = h+c2h2 4.900e+05 2.500 560.00 !gri ! ! reactions of c2o ! c2o+h = ch+co 5.000e+13 0.000 0.00 !92mil/mel c2o+o = co+co 5.000e+13 0.000 0.00 !92mil/mel c2o+oh = co+co+h 2.000e+13 0.000 0.00 !92mil/mel c2o+o2 = co+co+o 2.000e+13 0.000 0.00 !92mil/mel ! ! reactions of hcco ! !use prf: hcco+h = ch2(s)+co 1.000e+14 0.000 0.00 !gri !use prf: hcco+o = h+co+co 1.000e+14 0.000 0.00 !gri hcco+o2 = oh+2co 1.600e+12 0.000 854.00 !gri hcco+ch = c2h2+co 5.000e+13 0.000 0.00 !gri hcco+ch2 = c2h3+co 3.000e+13 0.000 0.00 !gri hcco+hcco = c2h2+co+co 1.000e+13 0.000 0.00 !gri hcco+oh = c2o+h2o 3.000e+13 0.000 0.00 !92mil/mel ! ! reactions of c2h2 ! c2h2 (+m) = h2cc (+m) 8.000e+14 -0.520 50750.00 !99las/wan low / 2.450e+15 -0.640 49700.00 / h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/c2h2/2.5/ c2h4/2.5/ !use prf: c2h3 (+m) = c2h2+h (+m) 3.860e+08 1.620 37048.2 !96kny/sla ! low / 2.565e+27 -3.400 35798.72/ ! troe/ 1.9816 5383.7 4.2932 -0.0795 / ! h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ c2h2/3.00/ ! c2h4/3.00/ !use prf: c2h2+o = c2h+oh 4.600e+19 -1.410 28950.00 !gri !use prf: c2h2+o = ch2+co 4.080e+06 2.000 1900.00 !gri (0.2 branching ratio) !use prf: c2h2+o = hcco + h 1.632e+07 2.000 1900.00 !gri (0.8 branching ratio) !use prf: c2h2+oh = ch2co+h 2.180e-04 4.500 -1000.00 !gri c2h2+oh = hccoh+h 5.040e+05 2.300 13500.00 !gri !use prf: c2h2+oh = c2h+h2o 3.370e+07 2.000 14000.00 !gri c2h2+oh = ch3+co 4.830e-04 4.000 -2000.00 !gri c2h2+hco = c2h3+co 1.000e+07 2.000 6000.00 !estimated c2h2+ch = c3h2+h 3.000e+13 0.000 0.00 !84war c2h2+ch2 = c3h3+h 1.200e+13 0.000 6620.00 !88boh/tem; 86fra/bha c2h2+ch2(s) = c3h3+h 2.000e+13 0.000 0.00 !97wan/fre c2h2+c2h = c4h2+h 9.600e+13 0.000 0.00 !91shi/mic, 92kos/fuk, 93far/mor c2h2+c2h (+m) = n-c4h3 (+m) 8.300e+10 0.899 -363.00 !92wan low /1.240e+31 -4.718 1871.00 / troe /1.0 100. 5613. 13387. / h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ c2h2/2.5/ c2h4/2.5/ c2h2+c2h (+m) = i-c4h3 (+m) 8.300e+10 0.899 -363.00 !92wan low /1.240e+31 -4.718 1871.00 / troe /1.0 100. 5613. 13387. / h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ c2h2/2.5/ c2h4/2.5/ c2h2+hcco = c3h3+co 1.00e+11 0.000 3000.00 !89mil/bow; 83hom/wel ! !use prf: c2h2+ch3 = c3h4-p+h 2.56e+09 1.10 13644.0 !99dav/law rrkm 1 atm !c2h2+ch3 = c3h4-p+h 2.07e+10 0.85 14415.0 !99dav/law rrkm 2 atm !c2h2+ch3 = c3h4-p+h 2.51e+11 0.56 15453.0 !99dav/law rrkm 5 atm ! !use prf: c2h2+ch3 = c3h4-a+h 5.14e+09 0.86 22153.0 !99dav/law rrkm 1 atm !c2h2+ch3 = c3h4-a+h 1.33e+10 0.75 22811.0 !99dav/law rrkm 2 atm !c2h2+ch3 = c3h4-a+h 9.20e+10 0.54 23950.0 !99dav/law rrkm 5 atm ! !use prf: c2h2+ch3 = c3h5-t 4.99e+22 -4.39 18850.0 !99dav/law rrkm 1 atm !c2h2+ch3 = c3h5-t 6.00e+23 -4.60 19571.0 !99dav/law rrkm 2 atm !c2h2+ch3 = c3h5-t 7.31e+25 -5.06 21150.0 !99dav/law rrkm 5 atm ! !use prf: c2h2+ch3 = c3h5-s 3.20e+35 -7.76 13300.0 !99dav/law rrkm 1 atm !c2h2+ch3 = c3h5-s 2.40e+38 -8.21 17100.0 !99dav/law rrkm 10 atm !c2h2+ch3 = c3h5-s 1.40e+39 -8.06 20200.0 !99dav/law rrkm 100 atm ! !use prf: c2h2+ch3 = c3h5-a 2.68e+53 -12.82 35730.0 !99dav/law rrkm 1 atm !c2h2+ch3 = c3h5-a 3.64e+52 -12.46 36127.0 !99dav/law rrkm 2 atm !c2h2+ch3 = c3h5-a 1.04e+51 -11.89 36476.0 !99dav/law rrkm 5 atm ! ! reactions of vinylidene ! h2cc+h = c2h2+h 1.000e+14 0.000 0.00 !estimated h2cc+oh = ch2co+h 2.000e+13 0.000 0.00 !estimated h2cc+o2 = hco+hco 1.000e+13 0.000 0.00 !99las/wan h2cc+c2h2 (+m) = c*cc#c (+m) 3.500e+05 2.055 -2400.00 !99las/wan low /1.400e+60 -12.599 7417.00 / troe /0.980 56.0 580.0 4164.0 / h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ c2h2/3.00/ c2h4/3.00/ h2cc+c2h4 = c4h6 1.00e+12 0.0 0.0 !estimated ! ! reactions of ch2co/hccoh !all but 2 !use prf: ch2co+h (+m) = ch2cho (+m) 3.300e+14 -0.060 8500.00 !calculated rrkm low /3.800e+41 -7.640 11900.00 / troe /0.337 1707. 3200. 4131. / h2/2/ h2o/6/ ch4/2/ co/1.5/ co2/2/ c2h6/3/ ar/0.7/ c2h2/3.00/ c2h4/3.00/ ! ch2co+h = hcco+h2 5.000e+13 0.000 8000.00 !gri ! ch2co+h = ch3+co 1.500e+09 1.430 2690.00 !calculated rrkm ! ch2co+o = hcco+oh 1.000e+13 0.000 8000.00 !gri ! ch2co+o = ch2+co2 1.750e+12 0.000 1350.00 !gri ! ch2co+oh = hcco+h2o 7.500e+12 0.000 2000.00 !gri hccoh+h = ch2co+h 1.000e+13 0.000 0.00 !gri ! ! reactions of c2h3 ! !use prf: c2h3+h(+m) = c2h4(+m) 6.080e+12 0.270 280.00 !gri1.2 ! low / 1.400e+30 -3.860 3320.00/ ! troe/ 0.7820 207.50 2663.00 6095.00 / ! h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ ! c2h2/3.00/ c2h4/3.00/ !use prf: c2h3+h = c2h2+h2 9.000e+13 0.000 0.00 !86tsa/ham c2h3+h = h2cc+h2 6.000e+13 0.000 0.00 !estimated c2h3+o = ch2co+h 4.800e+13 0.000 0.00 !86tsa/ham c2h3+o = ch3+co 4.800e+13 0.000 0.00 !86tsa/ham c2h3+oh = c2h2+h2o 3.011e+13 0.000 0.00 !86tsa/ham !use prf: c2h3+o2 = c2h2+ho2 1.340e+06 1.610 -383.40 !96meb/dia !use prf: c2h3+o2 = ch2cho+o 3.000e+11 0.290 11.00 !96meb/dia !use prf: c2h3+o2 = hco+ch2o 4.600e+16 -1.390 1010.00 !96meb/dia c2h3+ho2 = ch2cho+oh 1.000e+13 0.000 0.00 !estimated c2h3+h2o2 = c2h4+ho2 1.210e+10 0.000 -596.00 !86tsa/ham c2h3+hco = c2h4+co 9.033e+13 0.000 0.00 !86tsa/ham c2h3+hco = c2h3cho 1.800e+13 0.00 0.0 !86tsa/ham !use prf: c2h3+ch3 = c2h2+ch4 3.920e+11 0.000 0.00 !86tsa/ham c2h3+ch3 (+m) = c3h6(+m) 2.500e+13 0.000 0.00 !86tsa/ham low / 4.270e+58 -11.940 9769.80/ troe / 0.175 1340.6 60000.0 10139.8 / h2/2/ h2o/6/ ch4/2/ co/1.5/ co2/2/ c2h6/3/ ar/0.7/c2h2/3.00/ c2h4/3.00/ c2h3+ch3 = c3h5-a+h 1.500e+24 -2.830 18618.0 !86tsa/ham c2h3+c2h2 = c*cc#c+h 5.000e+14 -0.710 6700.0 !97wan/fre !use prf: c2h3+c2h2 = c*cc*cj 9.300e+38 -8.76 12000. !97wan/fre c2h3+c2h2 = i-c4h5 1.600e+46 -10.98 18600. !97wan/fre !use prf: c2h3+c2h3 = c4h6 1.500e+42 -8.84 12483. !97wan/fre c2h3+c2h3 = i-c4h5+h 1.200e+22 -2.44 13654. !97wan/fre !use prf: c2h3+c2h3 = c*cc*cj+h 2.400e+20 -2.04 15361. !97wan/fre c2h3+c2h3 = c2h2+c2h4 9.600e+11 0.00 0. !nist db ! ! reactions of ch2cho ! !ch2cho = ch3+co 2.340e+43 -10.099 45600.00 !rrkm 0.026 atm !ch2cho = ch3+co 7.200e+42 -9.521 47000.00 !rrkm 0.5 atm ch2cho = ch3+co 7.800e+41 -9.147 46900.00 !rrkm 1 atm !ch2cho = ch3+co 1.200e+37 -7.456 46100.00 !rrkm 10 atm ! ch2cho+h (+m) = ch3cho (+m) 1.000e+14 0.000 0.00 !calculated rrkm low /5.200e+39 -7.297 4700.00 / troe /0.55 8900. 4350. 7244. / h2/2/ h2o/6/ ch4/2/ co/1.5/ co2/2/ c2h6/3/ c2h2/3.00/ c2h4/3.00/ ch2cho+h = ch3co+h 5.000e+12 0.000 0.00 !estimated ch2cho+h = ch3+hco 9.000e+13 0.000 0.00 !estimated ch2cho+h = ch2co+h2 2.000e+13 0.000 4000.00 !82mil/mit ch2cho+o = ch2co+oh 2.000e+13 0.000 4000.00 !82mil/mit ch2cho+oh = ch2co+h2o 1.000e+13 0.000 2000.00 !82mil/mit ch2cho+o2 = ch2co+ho2 1.400e+11 0.000 0.00 !92bau/cob !use prf: ch2cho+o2 = ch2o+co+oh 1.800e+10 0.000 0.00 !92bau/cob ! ! reactions of ch3co ! !use prf: ch3+co (+m) = ch3co (+m) 4.850e+07 1.650 6150.00 !kinf, rrkm ! low /7.800e+30 -5.395 8600.00 / ! troe /0.258 598. 21002. 1773. / ! h2/2/ h2o/6/ ch4/2/ co/1.5/ co2/2/ c2h6/3/ ar/0.7/ c2h2/3.00/ c2h4/3.00/ ch3co+h (+m) = ch3cho (+m) 9.600e+13 0.000 0.00 !86tsa/ham low /3.850e+44 -8.569 5500.00 / troe /1.0000 2900. 2900. 5132./ h2/2/ h2o/6/ ch4/2/ co/1.5/ co2/2/ c2h6/3/ c2h2/3.00/ c2h4/3.00/ ch3co+h = ch3+hco 9.600e+13 0.000 0.00 !86tsa/ham !use prf: ch3co+o = ch2co+oh 3.900e+13 0.000 0.00 !92bau/cob ch3co+o = ch3+co2 1.500e+14 0.000 0.00 !86tsa/ham; 92bau/cob ch3co+oh = ch2co+h2o 1.200e+13 0.000 0.00 !86tsa/ham ch3co+oh = ch3+co+oh 3.000e+13 0.000 0.00 !86tsa/ham ch3co+ho2 = ch3+co2+oh 3.000e+13 0.000 0.00 !86tsa/ham !use prf: ch3co+h2o2 = ch3cho+ho2 1.800e+11 0.000 8226.00 !86tsa/ham ! ! reactions of ch3cho ! !use prf: ch3cho = ch3+hco 1.280e+15 0.00 77960.0 !nist db !use prf: ch3cho+h = ch3co+h2 4.100e+09 1.160 2400.00 !92bau/cob ch3cho+h = ch4+hco 5.000e+10 0.0 00.00 !67lam/chr !use prf: ch3cho+o = ch3co+oh 5.800e+12 0.000 1800.00 !92bau/cob !use prf: ch3cho+oh = ch3co+h2o 2.350e+10 0.730 -1110.00 !92bau/cob !use prf: ch3cho+ch3 = ch3co+ch4 2.000e-06 5.600 2460.00 !92bau/cob ch3cho+hco = co+hco+ch4 8.000e+12 0.000 10400.00 !nist db !use prf: ch3cho+o2 = ch3co+ho2 3.000e+13 0.000 39100.00 !92bau/cob ! ! reactions of c2h4o1-2 (ethylene oxide) ! !use prf: c2h4o1-2 = ch3+hco 3.630e+13 0.000 57200.00 !83lif/ben !use prf: c2h4o1-2 = ch3cho 7.260e+13 0.000 57200.00 !83lif/ben c2h4o1-2 = ch4+co 1.210e+13 0.000 57200.00 !83lif/ben !use prf: c2h4o1-2+h = c2h3o1-2+h2 2.000e+13 0.000 8300.00 !83lif/ben c2h4o1-2+h = c2h3+h2o 5.000e+09 0.000 5000.00 !83lif/ben c2h4o1-2+h = c2h4+oh 9.510e+10 0.000 5000.00 !83lif/ben c2h4o1-2+o = c2h3o1-2+oh 1.910e+12 0.000 5250.00 !78bog/han !use prf: c2h4o1-2+oh = c2h3o1-2+h2o 1.780e+13 0.000 3610.00 !84bol/kee !use prf: c2h4o1-2+ch3 = c2h3o1-2+ch4 1.070e+12 0.000 11830.00 !84bol/kee ! ! reactions of c2h3o1-2 ! c2h3o1-2+m = ch3+co+m 3.160e+14 0.000 12000.00 !84bol/kee c2h3o1-2+m = ch2cho+m 5.000e+09 0.000 0.00 !96wur/mcg c2h3o1-2+m = ch2co+h+m 3.000e+13 0.000 8000.00 !83lif/ben ! ! reactions of c2h4 ! c2h4(+m) = h2+h2cc(+m) 8.000e+12 0.440 88770.00 !gri### low / 7.000e+50 -9.310 99860.00/ troe/ 0.7345 180.00 1035.00 5417.00 / h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ c2h4+h = c2h5 8.420e+08 1.490 -990.00 !86tsa/ham !use prf: c2h4+h = c2h3+h2 5.070e+07 1.900 12950.00 !96kny/ben c2h4+o = c2h3+oh 1.510e+07 1.900 3740.00 !87mah/mar !use prf: c2h4+o = ch3+hco 1.920e+07 1.830 220.00 !87mah/mar c2h4+o = ch2+ch2o 3.840e+05 1.830 220.00 !87mah/mar !use prf: c2h4+oh = c2h3+h2o 3.600e+06 2.000 2500.00 !88liu/mul1 c2h4+hco = c2h5+co 1.000e+07 2.000 8000.00 !estimated c2h4+ch = c3h4-a+h 3.000e+13 0.000 0.00 !estimated c2h4+ch = c3h4-p+h 3.000e+13 0.000 0.00 !estimated c2h4+ch2 = c3h5-a+h 2.000e+13 0.000 6000.00 !estimated c2h4+ch2(s) = h2cc+ch4 5.000e+13 0.000 0.00 !estimated c2h4+ch2(s) = c3h5-a+h 5.000e+13 0.000 0.00 !estimated !use prf: c2h4+ch3 = c2h3+ch4 2.270e+05 2.000 9200.00 !gri !use prf: c2h4+ch3 = nc3h7 3.300e+11 0.00 7700.0 !86tsa/ham c2h4+c2h = c*cc#c+h 1.200e+13 0.000 0.00 !86tsa/ham !use prf: c2h4+o2 = c2h3+ho2 4.220e+13 0.000 60800.00 !86tsa/ham ! !c2h4+c2h3 = c4h7 1.21e+05 2.33 3680.0 !97wan/fre rrkm kinf !c2h4+c2h3 = c4h7 1.23e+35 -7.76 9930.0 !97wan/fre rrkm 0.1 atm !use prf: c2h4+c2h3 = c4h7 7.93e+38 -8.47 14220.0 !97wan/fre rrkm 1 atm !c2h4+c2h3 = c4h7 2.99e+36 -7.40 15480.0 !97wan/fre rrkm 10 atm ! !use prf: c2h4+ho2 = c2h4o1-2+oh 2.820e+12 0.000 17100.00 !92bau/cob ! ! reactions of c2h5 ! c2h5+h(+m) = c2h6(+m) 5.210e+17 -0.990 1580.00 !gri low / 1.990e+41 -7.080 6685.00/ troe/ 0.8422 125.00 2219.00 6882.00 / h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ c2h5+h = c2h4+h2 2.000e+12 0.000 0.00 !gri c2h5+o = ch3+ch2o 1.604e+13 0.000 0.00 !86tsa/ham !use prf: c2h5+o = ch3cho+h 8.020e+13 0.000 0.00 !86tsa/ham !use prf: c2h5+o2 = c2h4+ho2 2.000e+10 0.000 0.00 !90boz/dea !use prf: c2h5+ho2 = c2h6+o2 3.000e+11 0.000 0.00 !86tsa/ham c2h5+ho2 = c2h4+h2o2 3.000e+11 0.000 0.00 !86tsa/ham !dupliucate in PRF: c2h5+ho2 = ch3+ch2o+oh 2.400e+13 0.000 0.00 !86tsa/ham !use prf: c2h5+h2o2 = c2h6+ho2 8.700e+09 0.000 974.00 !86tsa/ham !use prf: c2h5+ch3(+m) = c3h8(+m) 4.90e+14 -0.50 0.0 !88tsa ! low / 6.80e+61 -13.42 6000.0 / ! troe / 1.000 1000.0 1433.9 5328.8 / ! h2/2/ h2o/6/ ch4/2/ co/1.5/ co2/2/ c2h6/3/ ar/0.7/ c2h5+c2h3(+m) = c4h8-1(+m) 1.50e+13 0.00 0.0 !86tsa/ham low / 1.55e+56 -11.79 8984.5 / troe / 0.198 2277.9 60000.0 5723.2 / h2/2/ h2o/6/ ch4/2/ co/1.5/ co2/2/ c2h6/3/ ar/0.7/ !c2h5+c2h3 = c3h5-a+ch3 8.00e+25 -3.46 11775.0 !86tsa/ham rrkm 0.1 atm c2h5+c2h3 = c3h5-a+ch3 3.90e+32 -5.22 19747.0 !86tsa/ham rrkm 1 atm !c2h5+c2h3 = c3h5-a+ch3 3.90e+29 -4.24 22311.0 !86tsa/ham rrkm 10 atm ! ! reactions of c2h6 !all !use prf: ! c2h6+h = c2h5+h2 1.150e+08 1.900 7530.00 !gri ! c2h6+o = c2h5+oh 8.980e+07 1.920 5690.00 !gri ! c2h6+oh = c2h5+h2o 3.540e+06 2.120 870.00 !gri ! c2h6+ch2(s) = c2h5+ch3 4.000e+13 0.000 -550.00 !gri ! c2h6+ch3 = c2h5+ch4 6.140e+06 1.740 10450.00 !gri ! ! reactions of c3h2 ! c3h2+h = c3h3 1.00e+13 0.0 0.0 !estimated c3h2+o = c2h2+co 6.80e+13 0.0 0.0 !83war/boc !use prf: c3h2+oh = hco+c2h2 6.80e+13 0.0 0.0 !83war/boc !use prf: c3h2+o2 = hcco+h+co 2.00e+12 0.0 1000.0 !95pau/vol c3h2+ch = c4h2+h 5.00e+13 0.0 0.0 !estimated c3h2+ch2 = n-c4h3+h 5.00e+13 0.0 0.0 !estimated c3h2+ch3 = c*cc#c+h 5.00e+12 0.0 0.0 !estimated c3h2+hcco = n-c4h3+co 1.00e+13 0.0 0.0 !estimated c3h2+c3h3 = c6h5 7.00e+12 0.0 0.0 !estimated ! ! reactions of c3h3 ! c3h3+h = c3h4-p 1.500e+13 0.0 0.0 !estimated c3h3+h = c3h4-a 2.500e+12 0.0 0.0 !estimated !use prf: c3h3+h = c3h2+h2 5.00e+13 0.0 1000.0 !95pau/vol !use prf: c3h3+o = ch2o+c2h 2.00e+13 0.0 0.0 !89mil/bow !use prf: c3h3+oh = c3h2+h2o 2.00e+13 0.0 0.0 !89mil/bow !use prf: c3h3+o2 = ch2co+hco 3.00e+10 0.0 2868.0 !88sla/gut c3h3+ho2 = oh+co+c2h3 8.00e+11 0.0 0.0 !estimated !use prf: c3h3+ho2 = c3h4-a+o2 3.00e+11 0.0 0.0 !99dav/law !use prf: c3h3+ho2 = c3h4-p+o2 2.50e+12 0.0 0.0 !99dav/law c3h3+hco = c3h4-a+co 2.50e+13 0.0 0.0 !estimated c3h3+hco = c3h4-p+co 2.50e+13 0.0 0.0 !estimated c3h3+hcco = c*cc#c+co 2.50e+13 0.0 0.0 !estimated c3h3+ch = i-c4h3+h 5.00e+13 0.0 0.0 !estimated c3h3+ch2 = c*cc#c+h 5.00e+13 0.0 0.0 !92mil/mel c3h3+ch3 (+m) = c*c*cc (+m) 1.50e+12 0.0 0.0 !97wan/fre low /2.60e+57 -11.94 9770.0/ troe /0.175 1340.6 60000.0 9769.8/ h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ !use prf: c3h3+c3h3 = c6h5+h 5.000e+12 0.0 0.0 !97wan/fre !use prf: c3h3+c3h3 = c6h6 2.000e+12 0.0 0.0 !97wan/fre c3h3+c2h4 = cy13pd+h 5.00e+14 0.0 25000.0 != c3h5+c2h2 c3h3+c*cc#c = c6h5ch2j 6.53e+5 1.28 -4611.0 !97jon/bac c3h3+c4h6 = c6h5ch3+h 6.53e+5 1.28 -4611.0 != c3h3+c*cc#c ! ! reactions of c3h4-a ! !use prf: c3h4-a+h = c3h3+h2 1.30e+06 2.0 5500.0 !99dav/law ! c3h4-a+h = c3h5-s 5.40e+29 -6.09 16300.0 !99dav/law rrkm 1 atm !c3h4-a+h = c3h5-s 2.60e+31 -6.23 18700.0 !99dav/law rrkm 10 atm !c3h4-a+h = c3h5-s 3.20e+31 -5.88 21500.0 !99dav/law rrkm 100 atm ! !use prf: c3h4-a+h = c3h5-t 9.46e+42 -9.43 11190.0 !99dav/law rrkm 1 atm !c3h4-a+h = c3h5-t 8.47e+43 -9.59 12462.0 !99dav/law rrkm 2 atm !c3h4-a+h = c3h5-t 6.98e+44 -9.70 14032.0 !99dav/law rrkm 5 atm ! !use prf: c3h4-a+h = c3h5-a 1.52e+59 -13.54 26949.0 !99dav/law rrkm 1 atm !c3h4-a+h = c3h5-a 3.78e+57 -12.98 26785.0 !99dav/law rrkm 2 atm !c3h4-a+h = c3h5-a 7.34e+54 -12.09 26187.0 !99dav/law rrkm 5 atm ! !use prf: c3h4-a+o = c2h4+co 2.00e+07 1.8 1000.0 !98dav/law !use prf: c3h4-a+oh = c3h3+h2o 5.30e+06 2.0 2000.0 !97wan/fre !use prf: c3h4-a+ch3 = c3h3+ch4 1.30e+12 0.00 7700.0 !87wu/ker !use prf: c3h4-a+c2h = c2h2+c3h3 1.00e+13 0.0 0.0 !97wan/fre ! ! reactions of c3h4-p ! !c3h4-p = cc3h4 1.73e+12 0.31 60015.0 !99dav/law rrkm kinf !c3h4-p = cc3h4 2.84e+45 -10.45 69284.0 !99dav/law rrkm 0.4 atm c3h4-p = cc3h4 1.20e+44 -9.92 69250.0 !99dav/law rrkm 1 atm !c3h4-p = cc3h4 5.47e+42 -9.43 69089.0 !99dav/law rrkm 2 atm !c3h4-p = cc3h4 3.92e+40 -8.69 68706.0 !99dav/law rrkm 5 atm ! !c3h4-p = c3h4-a 5.81e+62 -14.63 91211.0 !99dav/law rrkm 0.4 atm !use prf: c3h4-p = c3h4-a 5.15e+60 -13.93 91117.0 !99dav/law rrkm 1 atm !c3h4-p = c3h4-a 7.64e+59 -13.59 91817.0 !99dav/law rrkm 2 atm !c3h4-p = c3h4-a 3.12e+58 -13.07 92680.0 !99dav/law rrkm 5 atm ! c3h4-p+h = c3h4-a+h 6.27e+17 -0.91 10079.0 !99dav/law rrkm 1 atm !c3h4-p+h = c3h4-a+h 1.50e+18 -1.00 10756.0 !99dav/law rrkm 2 atm !c3h4-p+h = c3h4-a+h 1.93e+18 -1.01 11523.0 !99dav/law rrkm 5 atm ! !use prf: c3h4-p+h = c3h5-t 1.66e+47 -10.58 13690.0 !99dav/law rrkm 1 atm !c3h4-p+h = c3h5-t 5.04e+47 -10.61 14707.0 !99dav/law rrkm 2 atm !c3h4-p+h = c3h5-t 9.62e+47 -10.55 15910.0 !99dav/law rrkm 5 atm ! !use prf: c3h4-p+h = c3h5-s 5.50e+28 -5.74 4300.0 !99dav/law rrkm 1 atm !c3h4-p+h = c3h5-s 1.00e+34 -6.88 8900.0 !99dav/law rrkm 10 atm !c3h4-p+h = c3h5-s 9.70e+37 -7.63 13800.0 !99dav/law rrkm 100 atm ! c3h4-p+h = c3h5-a 4.91e+60 -14.37 31644.0 !99dav/law rrkm 1 atm !c3h4-p+h = c3h5-a 3.04e+60 -14.19 32642.0 !99dav/law rrkm 2 atm !c3h4-p+h = c3h5-a 9.02e+59 -13.89 33953.0 !99dav/law rrkm 5 atm ! !use prf: c3h4-p+h = c3h3+h2 1.30e+06 2.0 5500.0 !97wan/fre c3h4-p+c3h3 = c3h4-a+c3h3 6.14e+06 1.74 10450. !estimated !use prf: c3h4-p+o = hcco+ch3 0.73e+13 0.0 2250.0 !96adu/blu# c3h4-p+o = c2h4+co 1.00e+13 0.0 2250.0 !96adu/blu# !use prf: c3h4-p+oh = c3h3+h2o 1.00e+06 2.0 100.0 !98dav/law !use prf: c3h4-p+c2h = c2h2+c3h3 1.00e+13 0.0 0.0 !estimated !use prf: c3h4-p+ch3 = c3h3+ch4 1.80e+12 0.0 7700.0 !87wu/ker ! ! reactions of cc3h4 ! !cc3h4 = c3h4-a 1.98e+12 0.56 42240.0 !99dav/law rrkm kinf !cc3h4 = c3h4-a 7.59e+40 -9.07 48831.0 !99dav/law rrkm 0.4 atm cc3h4 = c3h4-a 4.89e+41 -9.17 49594.0 !99dav/law rrkm 1 atm !cc3h4 = c3h4-a 8.81e+41 -9.15 50073.0 !99dav/law rrkm 2 atm !cc3h4 = c3h4-a 4.33e+41 -8.93 50475.0 !99dav/law rrkm 5 atm ! ! reactions of allyl ! c3h5-a+h(+m) = c3h6(+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/ ! !use prf: c3h5-a+h = c3h4-a+h2 1.80e+13 0.00 0.0 !91tsa c3h5-a+o = c2h3cho+h 6.00e+13 0.00 0.0 !91tsa ! !c3h5-a+oh = c2h3cho+h+h 5.30e+37 -6.71 29306.0 !91tsa rrkm 0.1 atm !use prf: c3h5-a+oh = c2h3cho+h+h 4.20e+32 -5.16 30126.0 !91tsa rrkm 1 atm !c3h5-a+oh = c2h3cho+h+h 1.60e+20 -1.56 26330.0 !91tsa rrkm 10 atm ! !use prf: c3h5-a+oh = c3h4-a+h2o 6.00e+12 0.00 0.0 !91tsa ! !use prf: c3h5-a+o2 = c3h4-a+ho2 4.99e+15 -1.40 22428.0 !93boz/dea rrkm 1 atm !c3h5-a+o2 = c3h4-a+ho2 2.18e+21 -2.85 30755.0 !93boz/dea rrkm 10 atm ! c3h5-a+o2 = ch3co+ch2o 1.19e+15 -1.01 20128.0 !93boz/dea rrkm 1 atm !c3h5-a+o2 = ch3co+ch2o 7.14e+15 -1.21 21046.0 !93boz/dea rrkm 10 atm ! !use prf: c3h5-a+o2 = c2h3cho+oh 1.82e+13 -0.41 22859.0 !93boz/dea rrkm 1 atm !c3h5-a+o2 = c2h3cho+oh 2.47e+13 -0.45 23017.0 !93boz/dea rrkm 10 atm ! !use prf: c3h5-a+ho2 = c3h6+o2 2.66e+12 0.00 0.0 !92bau/cob !use prf: c3h5-a+ho2 = oh+c2h3+ch2o 6.60e+12 0.00 0.0 !92bau/cob c3h5-a+hco = c3h6+co 6.00e+13 0.00 0.0 !91tsa ! c3h5-a+ch3(+m) = c4h8-1(+m) 1.00e+14 -0.32 -262.3 !91tsa low / 3.91e+60 -12.81 6250.0 / troe / 0.104 1606.0 60000.0 6118.4 / h2/2/ h2o/6/ ch4/2/ co/1.5/ co2/2/ c2h6/3/ ar/0.7/ !use prf: c3h5-a+ch3 = c3h4-a+ch4 3.00e+12 -0.32 -131.0 !91tsa ! c3h5-a = c3h5-t 7.06e+56 -14.08 75868.0 !99dav/law rrkm 1 atm !c3h5-a = c3h5-t 4.80e+55 -13.59 75949.0 !99dav/law rrkm 2 atm !c3h5-a = c3h5-t 4.86e+53 -12.81 75883.0 !99dav/law rrkm 5 atm ! c3h5-a = c3h5-s 5.00e+51 -13.02 73300.0 !99dav/law rrkm 1 atm !c3h5-a = c3h5-s 9.70e+48 -11.73 73700.0 !99dav/law rrkm 10 atm !c3h5-a = c3h5-s 4.86e+44 -9.84 73400.0 !99dav/law rrkm 100 atm ! !use prf: c3h5-a+c2h2 = cy13pd+h 3.970e+14 0.000 24892.0 !91tsa ! ! reactions of c3h5-t ! c3h5-t = c3h5-s 1.50e+48 -12.71 53900.0 !99dav/law rrkm 1 atm !c3h5-t = c3h5-s 5.10e+52 -13.37 57200.0 !99dav/law rrkm 10 atm !c3h5-t = c3h5-s 5.80e+51 -12.43 59200.0 !99dav/law rrkm 100 atm ! !use prf: c3h5-t+h = c3h4-p+h2 3.34e+12 0.00 0.0 !99dav/law c3h5-t+o = ch3+ch2co 6.00e+13 0.00 0.0 !estimated c3h5-t+oh = ch3+ch2co+h 5.00e+12 0.00 0.0 !estimated !use prf: c3h5-t+o2 = ch3co+ch2o 1.00e+11 0.00 0.0 !99dav/law c3h5-t+ho2 = ch3+ch2co+oh 2.00e+13 0.00 0.0 !estimated c3h5-t+hco = c3h6+co 9.00e+13 0.00 0.0 !estimated !use prf: c3h5-t+ch3 = c3h4-p+ch4 1.00e+11 0.00 0.0 !99dav/law ! ! reactions of c3h5-s ! c3h5-s+h = c3h4-p+h2 3.34e+12 0.00 0.0 ! = c3h5-t+h c3h5-s+o = c2h4+hco 6.00e+13 0.00 0.0 !estimated c3h5-s+oh = c2h4+hco+h 5.00e+12 0.00 0.0 !estimated !use prf: c3h5-s+o2 = ch3cho+hco 1.00e+11 0.00 0.0 != c3h5-t+o2 c3h5-s+ho2 = c2h4+hco+oh 2.00e+13 0.00 0.0 != c3h5-t+ho2 c3h5-s+hco = c3h6+co 9.00e+13 0.00 0.0 != c3h5-t+hco c3h5-s+ch3 = c3h4-p+ch4 1.00e+11 0.00 0.0 != c3h5-t+ch3 ! ! reactions of c3h6 ! c3h6+h(+m) = nc3h7(+m) 1.33e+13 0.00 3260.7 !91tsa low / 6.26e+38 -6.66 7000.0 / troe / 1.000 1000.0 1310.0 48097.0 / h2/2/ h2o/6/ ch4/2/ co/1.5/ co2/2/ c2h6/3/ ar/0.7/ c3h6+h(+m) = ic3h7(+m) 1.33e+13 0.00 1559.8 !91tsa low / 8.70e+42 -7.50 4721.8 / troe / 1.000 1000.0 645.4 6844.3 / h2/2/ h2o/6/ ch4/2/ co/1.5/ co2/2/ c2h6/3/ ar/0.7/ ! !c3h6+h = c2h4+ch3 8.80e+16 -1.05 6461.0 !91tsa rrkm 0.1 atm !use prf: c3h6+h = c2h4+ch3 8.00e+21 -2.39 11180.0 !91tsa rrkm 1 atm !c3h6+h = c2h4+ch3 3.30e+24 -3.04 15610.0 !91tsa rrkm 10 atm ! !use prf: c3h6+h = c3h5-a+h2 1.73e+05 2.50 2490.0 !91tsa !use prf: c3h6+h = c3h5-t+h2 4.00e+05 2.50 9790.0 !91tsa !use prf: c3h6+h = c3h5-s+h2 8.04e+05 2.50 12283.0 !91tsa !use prf: c3h6+o = ch2co+ch3+h 0.80e+08 1.65 327.0 !91tsa c3h6+o = c2h3cho+h+h 0.40e+08 1.65 327.0 !91tsa !use prf: c3h6+o = c2h5+hco 3.50e+07 1.65 -972.0 !91tsa !use prf: c3h6+o = c3h5-a+oh 1.80e+11 0.70 5880.0 !91tsa !use prf: c3h6+o = c3h5-t+oh 6.00e+10 0.70 7630.0 !91tsa !use prf: c3h6+o = c3h5-s+oh 1.21e+11 0.70 8960.0 !91tsa !use prf: c3h6+oh = c3h5-a+h2o 3.10e+06 2.00 -298.0 !91tsa !use prf: c3h6+oh = c3h5-t+h2o 1.10e+06 2.00 1450.0 !91tsa !use prf: c3h6+oh = c3h5-s+h2o 2.14e+06 2.00 2778.0 !91tsa !use prf: c3h6+ho2 = c3h5-a+h2o2 9.60e+03 2.60 13910.0 !91tsa !use prf: c3h6+ch3 = c3h5-a+ch4 2.20e+00 3.50 5675.0 !91tsa !use prf: c3h6+ch3 = c3h5-t+ch4 8.40e-01 3.50 11660.0 !91tsa !use prf: c3h6+ch3 = c3h5-s+ch4 1.35e+00 3.50 12848.0 !91tsa c3h6+c2h3 = c4h6+ch3 7.23e+11 0.0 5000.0 !91tsa !use prf: c3h6+ho2 = c3h6o1-2+oh 1.090e+12 0.000 14200.00 !85bal/his ! ! reactions of c2h3cho ! c2h3cho+h = c2h4+hco 1.08e+11 0.454 5820.00 != c2h4+h c2h3cho+o = c2h3+oh+co 3.00e+13 0.00 3540.00 != ch2o+o c2h3cho+o = ch2o+ch2co 1.90e+07 1.80 220.00 != c2h4+o c2h3cho+oh = c2h3+h2o+co 3.43e+09 1.18 -447.00 != ch2o+oh !use prf: c2h3cho+ch3 = c2h3co+ch4 2.00e+13 0.000 11000.00 !estimated c2h3cho+c2h3 = c4h6+hco 2.80e+21 -2.440 14720.00 != c2h4+c2h3 ! ! reactions of c2h3co ! !use prf: c2h3co = c2h3+co 1.00e+14 0.000 27000.00 !estimated c2h3co+h = c2h3cho 1.00e+14 0.000 00.00 !estimated ! ! reactions of c3h6o1-2 ! c3h6o1-2 = c2h5cho 1.840e+14 0.000 58500.00 !77flo c3h6o1-2 = c2h5+hco 2.450e+13 0.000 58500.00 !94lif/tam c3h6o1-2 = ch3+ch2cho 2.450e+13 0.000 58800.00 !94lif/tam c3h6o1-2 = ch3coch3 1.010e+14 0.000 59900.00 !77flo c3h6o1-2 = ch3+ch3co 4.540e+13 0.000 59900.00 !94lif/tam ! ! reactions of ic3h7 ! ic3h7+h(+m) = c3h8(+m) 2.40e+13 0.00 0.0 !88tsa low / 1.70e+58 -12.08 11263.7 / troe / 0.649 1213.1 1213.1 13369.7 / h2/2/ h2o/6/ ch4/2/ co/1.5/ co2/2/ c2h6/3/ ar/0.7/ !ic3h7+h = ch3+c2h5 5.90e+23 -2.81 10009.0 !88tsa rrkm 0.1 atm !use prf: ic3h7+h = ch3+c2h5 1.40e+28 -3.94 15916.0 !88tsa rrkm 1 atm !ic3h7+h = ch3+c2h5 4.00e+24 -2.83 17542.0 !88tsa rrkm 10 atm ! ic3h7+h = c3h6+h2 3.20e+12 0.00 0.0 !88tsa !use prf: ic3h7+o = ch3cho+ch3 9.60e+13 0.00 0.0 !88tsa !use prf: ic3h7+oh = c3h6+h2o 2.40e+13 0.00 0.0 !88tsa !use prf: ic3h7+o2 = c3h6+ho2 1.30e+11 0.00 0.0 !88tsa !duplicate in PRF: ic3h7+ho2 = ch3cho+ch3+oh 2.40e+13 0.00 0.0 !88tsa ic3h7+hco = c3h8+co 1.20e+14 0.00 0.0 !88tsa ic3h7+ch3 = ch4 + c3h6 2.20e+14 -0.68 0.0 !88tsa ! ! reactions of nc3h7 ! nc3h7+h(+m) = c3h8(+m) 3.60e+13 0.00 0.0 !88tsa low / 3.01e+48 -9.32 5833.6 / troe / 0.498 1314.0 1314.0 50000.0 / h2/2/ h2o/6/ ch4/2/ co/1.5/ co2/2/ c2h6/3/ ar/0.7/ !nc3h7+h = c2h5+ch3 3.40e+18 -1.33 5386.0 !88tsa rrkm 0.1 atm nc3h7+h = c2h5+ch3 3.70e+24 -2.92 12505.0 !88tsa rrkm 1 atm !nc3h7+h = c2h5+ch3 3.10e+27 -3.59 19059.0 !88tsa rrkm 10 atm ! nc3h7+h = c3h6+h2 1.80e+12 0.00 0.0 !88tsa nc3h7+o = c2h5+ch2o 9.60e+13 0.00 0.0 !88tsa nc3h7+oh = c3h6+h2o 2.40e+13 0.00 0.0 !88tsa !use prf: nc3h7+o2 = c3h6+ho2 9.00e+10 0.00 0.0 !88tsa !duplicae in PRF: nc3h7+ho2 = c2h5+oh+ch2o 2.40e+13 0.00 0.0 !88tsa nc3h7+hco = c3h8+co 6.00e+13 0.00 0.0 !88tsa nc3h7+ch3 = ch4+c3h6 1.10e+13 0.00 0.0 !88tsa ! ! reactions of c3h8 !all !use prf: ! c3h8+h = h2+nc3h7 1.30e+06 2.54 6756.0 !88tsa ! c3h8+h = h2+ic3h7 1.30e+06 2.40 4471.0 !88tsa ! c3h8+o = nc3h7+oh 1.90e+05 2.68 3716.0 !88tsa ! c3h8+o = ic3h7+oh 4.76e+04 2.71 2106.0 !88tsa ! c3h8+oh = nc3h7+h2o 1.40e+03 2.66 527.0 !88tsa ! c3h8+oh = ic3h7+h2o 2.70e+04 2.39 393.0 !88tsa ! c3h8+o2 = nc3h7+ho2 4.00e+13 0.00 50930.0 !88tsa ! c3h8+o2 = ic3h7+ho2 4.00e+13 0.00 47590.0 !88tsa ! c3h8+ho2 = nc3h7+h2o2 4.76e+04 2.55 16490.0 !88tsa ! c3h8+ho2 = ic3h7+h2o2 9.64e+03 2.60 13910.0 !88tsa ! c3h8+ch3 = ch4+nc3h7 9.03e-01 3.65 7153.0 !88tsa ! c3h8+ch3 = ch4+ic3h7 1.51e+00 3.46 5480.0 !88tsa ! ! reactions of c4h2 ! c4h2+h = n-c4h3 1.10e+42 -8.72 15300.0 !97wan/fre c4h2+h = i-c4h3 1.10e+30 -4.92 10800.0 !97wan/fre c4h2+o = c3h2+co 2.70e+13 0.0 1720.0 !84war c4h2+oh = h2c4o+h 6.60e+12 0.0 -410.0 !84per c4h2+c2h = c6h2+h 9.60e+13 0.0 0.0 != c2h2 + c2h c4h2+c2h = c6h3 4.50e+37 -7.68 7100.0 !97wan/fre ! ! reactions of h2c4o ! h2c4o+h = c2h2+hcco 5.00e+13 0.0 3000.0 !92mil/mel h2c4o+oh = ch2co+hcco 1.00e+07 2.0 2000.0 !92mil/mel ! ! reactions of n-c4h3 ! n-c4h3 = i-c4h3 4.10e+43 -9.49 53000.0 !92wan n-c4h3+h = i-c4h3+h 2.50e+20 -1.67 10800.0 !92wan n-c4h3+h = c2h2+h2cc 6.30e+25 -3.34 10014.0 !92wan n-c4h3+h = c*cc#c 2.00e+47 -10.26 13070.0 !92wan n-c4h3+h = c4h2+h2 3.00e+13 0.00 0.0 != 0.5*c2h3+h n-c4h3+oh = c4h2+h2o 2.00e+12 0.00 0.0 != 0.5*c2h3+oh n-c4h3+c2h2 = l-c6h4+h 2.50e+14 -0.56 10600. !97wan/fre n-c4h3+c2h2 = c6h5 9.60e+70 -17.77 31300. !97wan/fre n-c4h3+c2h2 = c-c6h4+h 6.90e+46 -10.01 30100. !97wan/fre ! ! reactions of i-c4h3 ! i-c4h3+h = c2h2+h2cc 2.80e+23 -2.55 10780.0 !92wan i-c4h3+h = c*cc#c 3.40e+43 -9.01 12120.0 !92wan i-c4h3+h = c4h2+h2 6.00e+13 0.00 0.0 != c2h3+h i-c4h3+oh = c4h2+h2o 4.00e+12 0.00 0.0 != c2h3+oh i-c4h3+o2 = hcco+ch2co 7.86e+16 -1.80 0.0 !89sla/ber ! ! reactions of c*cc#c ! !use prf: c*cc#c+h = c*cc*cj 1.30e+51 -11.92 16500. !97wan/fre c*cc#c+h = i-c4h5 4.90e+51 -11.92 17700. !97wan/fre c*cc#c+h = n-c4h3+h2 6.65e+05 2.53 12240.0 !97wan/fre c*cc#c+h = i-c4h3+h2 3.33e+05 2.53 9240.0 !97wan/fre c*cc#c+oh = n-c4h3+h2o 3.10e+07 2.0 3430.0 !97wan/fre c*cc#c+oh = i-c4h3+h2o 1.55e+07 2.0 430.0 !97wan/fre c*cc#c+o = c3h3+hco 6.0e+08 1.45 -860.0 != c4h6+o c*cc#c+c2h = l-c6h4+h 1.20e+13 0.0 0.0 != c2h+c2h4 ! ! reactions of c*cc*cj ! c*cc*cj = i-c4h5 1.5e+67 -16.89 59100. !97wan/fre c*cc*cj+h = i-c4h5+h 3.1e+26 -3.35 17423. !97wan/fre c*cc*cj+h = c*cc#c+h2 1.5e+13 0.00 0. !97wan/fre c*cc*cj+oh = c*cc#c+h2o 2.0e+12 0.00 0. !97wan/fre c*cc*cj+hco = c4h6+co 5.00e+12 0.0 0. !97wan/fre c*cc*cj+ho2 = c2h3+ch2co+oh 6.60e+12 0.0 0. !97wan/fre c*cc*cj+h2o2 = c4h6+ho2 1.21e+10 0.0 -596. !97wan/fre c*cc*cj+ho2 = c4h6+o2 6.00e+11 0.0 0. !estimated c*cc*cj+o2 = c2h3chcho+o 3.00e+11 0.29 11. != c2h3+o2=>ch2cho+o !use prf: c*cc*cj+o2 = hco+c2h3cho 9.20e+16 -1.39 1010. != c2h3+o2=>hco+ch2o c*cc*cj+c2h2 = c6h6+h 1.60e+16 -1.33 5400. !97wan/fre c*cc*cj+c2h3 = c6h6+h2 1.84e-13 7.07 -3611. !89wes/dea c*cc*cj+c*cc#c =styr+h 3.160e+11 0.0 600. !84col/bit ! ! reactions of i-c4h5 ! i-c4h5+h = c*cc#c+h2 3.0e+13 0.00 0. !97wan/fre i-c4h5+h = c3h3+ch3 2.00e+13 0.0 2000.0!estimated i-c4h5+oh = c*cc#c+h2o 4.0e+12 0.00 0. !97wan/fre i-c4h5+hco = c4h6+co 5.00e+12 0.0 0. !97wan/fre i-c4h5+ho2 = c4h6+o2 6.000e+11 0.00 0. !estimated i-c4h5+ho2 = c2h3+ch2co+oh 6.60e+12 0.0 0. !97wan/fre i-c4h5+h2o2 = c4h6+ho2 1.21e+10 0.000 -596. !97wan/fre i-c4h5+o2 = ch2co+ch2cho 2.16e+10 0.00 2500. != c4h5-2+o2 i-c4h5+c*cc#c =styr+h 5.000e+14 0.0 25000. !estimated ! ! reactions of c4h5-2 ! c4h5-2 = i-c4h5 1.5e+67 -16.89 59100. != c*cc*cj=>i-c4h5 c4h5-2+h = i-c4h5+h 3.1e+26 -3.35 17423. != c*cc*cj+h=>i-c4h5+h c4h5-2+ho2 = oh+c2h2+ch3co 8.00e+11 0.0 0. !estimated c4h5-2+o2 = ch3co+ch2co 2.16e+10 0.00 2500. !92sla/ben c4h5-2+c2h2 = c6h6+h 5.00e+14 0.00 25000.0!estimated c4h5-2+c2h4 = cy13pd+ch3 5.00e+14 0.000 25000.0!estimated c4h5-2+c*cc#c =styr+h 5.00e+14 0.0 25000. !estimated ! ! reactions of 1,3-c4h6 ! c4h6 = i-c4h5+h 5.70e+36 -6.27 112353. !97wan/fre !use prf: c4h6 = c*cc*cj+h 5.30e+44 -8.62 123608. !97wan/fre c4h6 = c*cc#c+h2 2.50e+15 0.0 94700.0 !96hid/hig !use prf: c4h6+h = c*cc*cj+h2 1.33e+06 2.53 12240.0 != c2h4+h c4h6+h = i-c4h5+h2 6.65e+05 2.53 9240.0 !estimated !use prf: c4h6+h = c2h4+c2h3 1.46e+30 -4.34 21647.0 !97wan/fre 1 atm !c4h6+h = c2h4+c2h3 5.45e+30 -4.51 21877.0 !97wan/fre 10 atm c4h6+h = c3h4-p+ch3 2.00e+12 0.0 7000.0 !estimated c4h6+h = c3h4-a+ch3 2.00e+12 0.0 7000.0 !estimated c4h6+o = c*cc*cj+oh 0.75e+07 1.900 3740 != c2h4+o c4h6+o = i-c4h5+oh 0.75e+07 1.900 3740 != c2h4+o c4h6+o = cc*ccjo+h 1.5e+08 1.45 -860.0 !93adu/fon# c4h6+o = c2h3chcho+h 4.5e+08 1.45 -860.0 !93adu/fon# !use prf: c4h6+oh = c*cc*cj+h2o 6.20e+06 2.0 3430.0 !88liu/mul c4h6+oh = i-c4h5+h2o 3.10e+06 2.0 430.0 !estimated c4h6+ho2 = c4h6o25+oh 1.20e+12 0.0 14000.0 !estimated c4h6+ho2 = c2h3choch2+oh 4.80e+12 0.0 14000.0 !estimated c4h6+ch3 = c*cc*cj+ch4 2.00e+14 0.0 22800.0 !96hid/hig c4h6+ch3 = i-c4h5+ch4 1.00e+14 0.0 19800.0 !96hid/hig !use prf: c4h6+c2h3 = c*cc*cj+c2h4 5.00e+13 0.0 22800.0 !96hid/hig c4h6+c2h3 = i-c4h5+c2h4 2.50e+13 0.0 19800.0 !96hid/hig c4h6+c3h3 = c*cc*cj+c3h4-a 1.00e+13 0.0 22500.0 !96hid/hig c4h6+c3h3 = i-c4h5+c3h4-a 0.50e+13 0.0 19500.0 !96hid/hig c4h6+c3h5-a = c*cc*cj+c3h6 1.00e+13 0.0 22500.0 !estimated c4h6+c3h5-a = i-c4h5+c3h6 0.50e+13 0.0 19500.0 !estimated c4h6+c2h3 = c6h6+h2+h 5.62e+11 0.0 3240. !95leu/lin ! ! reactions of 1,2-c4h6 ! c*c*cc = i-c4h5+h 4.20e+15 0.0 92600.0 !95leu/lin c*c*cc+h = c4h6+h 2.00e+13 0.0 4000.0 !estimated c*c*cc+h = i-c4h5+h2 1.70e+05 2.5 2490.0 != c3h6+h c*c*cc+h = c3h4-a+ch3 2.00e+13 0.0 2000.0 !97wan/fre c*c*cc+h = c3h4-p+ch3 2.00e+13 0.0 2000.0 !97wan/fre c*c*cc+ch3 = i-c4h5+ch4 7.00e+13 0.0 18500.0 !88ker/sin c*c*cc+o = ch2co+c2h4 1.20e+08 1.65 327.0 != c3h6+o c*c*cc+o = i-c4h5+oh 1.80e+11 0.70 5880.0 != c3h6+o c*c*cc+oh = i-c4h5+h2o 3.10e+06 2.00 -298.0 != c3h6+oh c*c*cc = c4h6 3.00e+13 0.0 65000.0 !96hid/hig ! ! reactions of c4h6-2 ! c4h6-2 = c4h6 3.00e+13 0.000 65000.00 !96hid/hig c4h6-2 = c*c*cc 3.00e+13 0.000 67000.00 !96hid/hig c4h6-2+h = c*c*cc+h 2.00e+13 0.0 4000.0 !estimated c4h6-2+h = c4h5-2+h2 3.40e+05 2.5 2490.0 != c3h6+h c4h6-2+h = ch3+c3h4-p 2.60e+5 2.500 1000.00 !96hid/hig c4h6-2 = h+c4h5-2 5.00e+15 0.000 87300.00 !96hid/hig c4h6-2+ch3 = c4h5-2+ch4 1.40e+14 0.0 18500.0 !estimated ! ! reactions of c4h6o isomers ! c2h3choch2 = c4h6o23 2.00e+14 0.0 50600.00 !76cra/lut c4h6o23 = sc3h5cho 1.95e+13 0.0 49400.00 !89lif/bid c4h6o23 = c2h4+ch2co 5.75e+15 0.0 69300.00 !89lif/bid c4h6o23 = c2h2+c2h4o1-2 1.00e+16 0.0 75800.00 !89lif/bid c4h6o25 = c4h4o+h2 5.30e+12 0.0 48500.00 !86lif/bid1 ! ! reactions of c4h4o ! c4h4o = co+c3h4-p 1.78e+15 0.0 77500.00 !86lif/bid2 c4h4o = c2h2+ch2co 5.01e+14 0.0 77500.00 !86lif/bid2 ! ! reactions of sc3h5cho ! sc3h5cho = c3h6+co 3.90e+14 0.0 69000.0 != hcccho=>c2h2+co sc3h5cho+h = c2h3chcho+h2 1.70e+5 2.5 2490.00 != c3h6+h=>c3h5-a+h2 sc3h5cho+h = cc*ccjo+h2 1.00e+5 2.5 2490.00 !estimated sc3h5cho+h = ch3+c2h3cho 4.00e+21 -2.390 11180.00!= c3h6+h=>c2h4+ch3 sc3h5cho+h = c3h6+hco 4.00e+21 -2.390 11180.00!= c3h6+h=>c2h4+ch3 sc3h5cho+ch3 = c2h3chcho+ch4 2.10e+00 3.50 5675.0 != c3h6+ch3=>c3h5-a+ch4 sc3h5cho+ch3 = cc*ccjo+ch4 1.10e+00 3.50 5675.0 !estimated sc3h5cho+c2h3 = c2h3chcho+c2h4 2.210e+00 3.50 4682.00!=c3h6+c2h3=>c3h5-a+c2h4 sc3h5cho+c2h3 = cc*ccjo+c2h4 1.110e+00 3.50 4682.00!estimated ! ! reactions of cc*ccjo ! cc*ccjo = c3h5-s+co 1.00e14 0.0 30000.00 !estimated cc*ccjo+h = sc3h5cho 1.00e+14 0.0 00.0 !estimated ! ! reactions of c2h3chcho ! c2h3chcho = c3h5-a+co 1.00e14 0.0 25000.00 !estimated c2h3chcho+h = sc3h5cho 1.00e+14 0.0 00.0 !estimated ! ! reactions of 1-butene ! c4h8-1+h = c2h4+c2h5 1.60e+22 -2.39 11180.0 != c3h6+h c4h8-1+h = c3h6+ch3 3.20e+22 -2.39 11180.0 !estimated !use prf: c4h8-1+h = c4h7+h2 6.50e+05 2.54 6756.0 != (c3h8+h)/2 c4h8-1+o = nc3h7+hco 3.30e+08 1.45 -402.0 !91ko/adu c4h8-1+o = c4h7+oh 1.50e+13 0.00 5760.0 !91ko/adu duplicate c4h8-1+o = c4h7+oh 2.60e+13 0.00 4470.0 !91ko/adu duplicate !use prf: c4h8-1+oh = c4h7+h2o 7.00e+02 2.66 527.0 !=(c3h8+oh) !use prf: c4h8-1+o2 = c4h7+ho2 2.00e+13 0.00 50930.0 !=(c3h8+o2) !use prf: c4h8-1+ho2 = c4h7+h2o2 1.00e+12 0.00 14340.0 !89wal !use prf: c4h8-1+ch3 = c4h7+ch4 4.50e-01 3.65 7153.0 !=(c3h8+ch3) ! ! reactions of c4h7 ! !use prf: c4h7 = c4h6+h 2.48e+53 -12.30 52000.0 !97wan/fre !c4h7 = c4h6+h 1.85e+48 -10.50 51770.0 !97wan/fre 10 atm c4h7+h(+m) = c4h8-1(+m) 3.60e+13 0.00 0.0 != nc3h7+h low / 3.01e+48 -9.32 5833.6 / troe / 0.498 1314.0 1314.0 50000.0 / h2/2/ h2o/6/ ch4/2/ co/1.5/ co2/2/ c2h6/3/ ar/0.7/ c4h7+h = ch3+c3h5-a 2.00e+21 -2.00 11000.0 !estimated !use prf: c4h7+h = c4h6+h2 1.80e+12 0.00 0.0 != nc3h7+h !use prf: c4h7+o2 = c4h6+ho2 1.00e+11 0.00 0.0 !estimated !duplicate in PRF: c4h7+ho2 = ch2o+oh+c3h5-a 2.40e+13 0.00 0.0 != nc3h7+ho2 c4h7+hco = c4h8-1+co 6.00e+13 0.00 0.0 != nc3h7+hco !use prf: c4h7+ch3 = c4h6+ch4 1.10e+13 0.00 0.0 != nc3h7+ch3 ! ! ! reactions of c6h2 ! c6h2+h = c6h3 1.10e+30 -4.92 10800.0 !97wan/fre ! ! reactions of c6h3 ! c6h3+h = c4h2+c2h2 2.80e+23 -2.55 10780.0 !97wan/fre c6h3+h = l-c6h4 3.40e+43 -9.01 12120.0 !97wan/fre c6h3+h = c6h2+h2 3.00e+13 0.00 0.0 !97wan/fre c6h3+oh = c6h2+h2o 4.00e+12 0.00 0.0 !97wan/fre c6h3+o2 => co+c3h2+hcco 5.00e+11 0.00 0.0 !estimated ! ! reactions of c6h4 ! l-c6h4+h = c6h5 1.70e+78 -19.72 31400. !97wan/fret l-c6h4+h = c-c6h4+h 1.40e+54 -11.70 34500. !97wan/fre l-c6h4+h = c6h3+h2 1.33e+06 2.53 9240.0 ! = c*cc#c+h l-c6h4+oh = c6h3+h2o 3.10e+06 2.0 430.0 !97wan/fre c-c6h4+h = c6h5 2.40e+60 -13.66 29500. !97wan/fre ! ! reactions of phenyl ! c6h5+ h (+m) = c6h6 (+m) 1.0e+14 0.00 0. !97wan/fre low/ 6.6e+75 -16.30 7000. / troe / 1.0 0.1 584.9 6113. / h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ !use prf: c6h5+h2 = c6h6+h 5.71e+04 2.43 6278. !97meb/lin !use prf: c6h5+o2 = c6h5oj+o 2.60e+13 0.00 6120. !94fra/her c6h5+c2h4 =styr+h 1.43e+08 1.22 3540. !nist db c6h5+c2h2 =a1c2h+h 1.00e+13 0.0 7680. !96hec/hip c6h5+c3h4-p = c6h6+c3h3 2.00e+12 0.0 15000. !estimation c6h5+c3h4-a = c6h6+c3h3 2.00e+12 0.0 15000. !estimation ! ! reactions of benzene !all !use prf: ! c6h6+o = c6h5oj+h 2.20e+13 0.0 4530.0 !92bau/cob ! c6h6+oh = c6h5oh+h 1.30e+13 0.0 10600.0 !92bau/cob ! c6h6+oh = c6h5+h2o 1.60e+08 1.42 1450.0 !92bau/cob ! c6h6+c2h3 =styr+h 7.94e+11 0.0 6400. !89fah/ste ! c6h6+ch3 =c6h5ch3+h 1.20e+12 0.0 15940. !86rob/tsa ! ! reactions of c6h5oh !all !use prf: ! c6h5oh+h = c6h5oj+h2 1.15e+14 0.0 12400.0 !92bau/cob ! c6h5oh+o = c6h5oj+oh 2.80e+13 0.0 7352.0 !92emd/bre ! c6h5oh+oh = c6h5oj+h2o 6.00e+12 0.0 0.0 !92bau/cob ! ! reactions of c6h5oj ! !use prf: c6h5oj = co+cy13pd5j 7.41e+11 0.0 43900.0 !94fra/her c6h5oj+h = co+cy13pd 3.00e+13 0.0 0.0 !estimated c6h5oj+o = hco+2c2h2+co 3.00e+13 0.0 0.0 !estimated c6h5oj+h (+m) = c6h5oh (+m) 2.50e+14 0.0 0.0 !88he/mal low/1.00e+94 -21.84 13880.0/ troe/0.043 304.2 60000. 5896.4/ h2/2./ h2o/6./ ch4/2./ co/1.5/ co2/2./ ! ! reactions of cy13pd !all !use prf: ! cy13pd+h = cy13pd5j+h2 2.20e+08 1.77 3000.0 !92emd/bre ! cy13pd+o = cy13pd5j+oh 1.80e+13 0.0 3080.0 !92emd/bre ! cy13pd+oh = cy13pd5j+h2o 3.43e+09 1.18 -447.0 !92emd/bre ! ! reactions of cy13pd5j ! cy13pd5j+h (+m)= cy13pd (+m) 1.00e+14 0.0 0.0 !92emd/bre low/4.4e+80 -18.28 12994.0/ troe/0.068 400.7 4135.8 5501.9/ h2/2./ h2o/6./ ch4/2./ co/1.5/ co2/2./ !use prf: cy13pd5j+o = c*cc*cj+co 1.00e+14 0.0 0.0 !92emd/bre cy13pd5j+oh = cyc5h4oh+h 3.00e+13 0.0 0.0 !92emd/bre !use prf: cy13pd5j+ho2 = cyc5h5oj+oh 3.00e+13 0.0 0.0 !92emd/bre ! ! reactions of cyc5h5oj ! !use prf: cyc5h5oj = c*cc*cj+co 2.50e+11 0.0 43900.0 !92emd/bre cyc5h5oj+h = ch2o+2c2h2 3.00e+13 0.0 0.0 !estimated. cyc5h5oj+o = co2+c*cc*cj 3.00e+13 0.0 0.0 !estimated. ! ! reactions of cyc5h4oh ! !use prf: cyc5h4oh = cypdone+h 2.10e+13 0.0 48000.0 !92emd/bre cyc5h4oh+h = ch2o+2c2h2 3.00e+13 0.0 0.0 !estimated. cyc5h4oh+o = co2+c*cc*cj 3.00e+13 0.0 0.0 !estimated. ! ! reactions of cypdone ! cypdone = co+c2h2+c2h2 1.00e+15 0.0 78000.0 !92emd/bre cypdone+o = co2+2c2h2 3.00e+13 0.0 0.0 !estimated ! ! reactions of c6h5ch2j ! !use prf: c6h5ch3+h = c6h5ch2j+h2 1.4e+2 3.54 -2600.0 !nist db !use prf: c6h5ch2j = cy13pd5j+c2h2 2.51e+16 0.0 97400.0 !97jon/bac ! !------------------------------------------------------------------------------ !======================= 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 + c6h5ch2j 3.00E+11 0. 15500. !CVN est (Ea lower than primary H) ic5h7 + c5h10-1 = ic5h8 + c5h9 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 + c*cc*cj 3.16E+02 3.13 81800. !same as c2h4 but A/2 ic5h7 + c4h8-1 = ic5h8 + c4h7 5.00E+11 0. 16000. !CVN est for Olefin ic5h7 + c2h6 = ic5h8 + c2h5 6.00E+11 0. 19900. !iOctane rule ic5h7 + c6h5cho = ic5h8 + c6h5cjo 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 + cycc6h92 3.69E+00 3.31 13000. !ch3+cychexene: A/2, Ea+9k ic5h7 + cychexene = ic5h8 + cycc6h91 3.69E+00 3.31 13000. !ch3+cychexene: A/2, Ea+9k ic5h7 + cy13pd = ic5h8 + cy13pd5j 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 + c6h5oj 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 c6h5ch2j radical --------------------- !Use similar A-factor as in ic5h7 or c2h5, and Ea ~1kcal higher than ic5h7 !use rev c6h5ch2j + c5h10-1 = c6h5ch3 + c5h9 7.00E+11 0. 17000. c6h5ch2j + mch = c6h5ch3 + mchr1 3.01E-10 6.362 10900. c6h5ch2j + mch = c6h5ch3 + mchr2 1.51E+00 3.46 15500. c6h5ch2j + mch = c6h5ch3 + mchr3 1.51E+00 3.46 15500. c6h5ch2j + mch = c6h5ch3 + mchr4 7.55E-01 3.46 15500. c6h5ch2j + mch = c6h5ch3 +cychexch2 2.26E-01 3.65 17150. c6h5ch2j + c3h6 = c6h5ch3 + c3h5-a 1.00E+11 0. 17300. c6h5ch2j + ic4h8 = c6h5ch3 + ic4h7 6.00E+11 0. 17000. c6h5ch2j + ch2o = c6h5ch3 + hco 5.50E+03 2.81 32000. c6h5ch2j + c*cc*cc = c6h5ch3 +c*cc*ccj 3.00E+11 0. 17000. c6h5ch2j + c4h6 = c6h5ch3 + c*cc*cj 3.16E+02 3.13 82800. c6h5ch2j + c4h8-1 = c6h5ch3 + c4h7 5.00E+11 0. 17000. c6h5ch2j + c2h6 = c6h5ch3 + c2h5 6.00E+11 0. 20900. c6h5ch2j + c6h5cho = c6h5ch3 + c6h5cjo 1.30E+06 1.78 15900. c6h5ch2j + cychexene = c6h5ch3 +cycc6h92 3.69E+00 3.31 14000. c6h5ch2j + cychexene = c6h5ch3 +cycc6h91 3.69E+00 3.31 14000. c6h5ch2j + ch3cho = c6h5ch3 + ch3co 1.30E+06 1.78 15900. c6h5ch2j + c6h12-1 = c6h5ch3 + c6h11 9.00E+11 0. 17000. c6h5ch2j + c2h3cho = c6h5ch3 + c2h3co 1.30E+06 1.78 15900. c6h5ch2j + 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 + c6h5ch2j 8.57E+10 0. 17500. c2h3chcho + c5h10-1 = ac3h5cho + c5h9 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 + c*cc*cj 9.03E+01 3.13 83800. c2h3chcho + c4h8-1 = ac3h5cho + c4h7 1.43E+11 0. 18000. c2h3chcho + c2h6 = ac3h5cho + c2h5 1.71E+11 0. 21900. c2h3chcho + c6h5cho = ac3h5cho + c6h5cjo 3.71E+05 1.78 16900. c2h3chcho + ic5h8 = ac3h5cho + ic5h7 8.57E+10 0. 18000. c2h3chcho + c6h6 = ac3h5cho + c6h5 1.80E+11 0. 70700. c2h3chcho + cychexene = ac3h5cho + cycc6h92 1.05E+00 3.31 15000. c2h3chcho + cychexene = ac3h5cho + cycc6h91 1.05E+00 3.31 15000. c2h3chcho + cy13pd = ac3h5cho + cy13pd5j 3.14E+10 0. 25031. c2h3chcho + ch3cho = ac3h5cho + ch3co 3.71E+05 1.78 16900. c2h3chcho + c6h5oh = ac3h5cho + c6h5oj 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 + c6h5ch2j = 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) !Use same rate coefficients as in ic5h7 species c5h9 + c6h5ch3 = c5h10-1 + c6h5ch2j 3.00E+11 0. 15500. !CVN est (Ea lower than primary H) c5h9 + c5h10-1 = c5h10-1 + c5h9 7.00E+11 0. 16000. !CVN est for Olefin c5h9 + mch = c5h10-1 + mchr1 3.01E-10 6.362 9900. !analogy to mch+ch3 abstr : A factor/2 and Ea+9kcal c5h9 + mch = c5h10-1 + mchr2 1.51E+00 3.46 14500. !analogy to mch+ch3 abstr : A factor/2 and Ea+9kcal c5h9 + mch = c5h10-1 + mchr3 1.51E+00 3.46 14500. !analogy to mch+ch3 abstr : A factor/2 and Ea+9kcal c5h9 + mch = c5h10-1 + mchr4 7.55E-01 3.46 14500. !analogy to mch+ch3 abstr : A factor/2 and Ea+9kcal c5h9 + mch = c5h10-1 + cychexch2 2.26E-01 3.65 16150 !analogy to mch+ch3 abstr : A factor/2 and Ea+9kcal c5h9 + c2h4 = c5h10-1 + c2h3 6.32E+02 3.13 81800. !TSA86 for C2H4+C2H5 abstr: Ea+6.5k c5h9 + c3h6 = c5h10-1 + c3h5-a 1.00E+11 0. 16300. !Ea(c2h6+c2h5=c3h5-a)+6.5k c5h9 + ic4h8 = c5h10-1 + ic4h7 6.00E+11 0. 16000. !CVN est for Olefin c5h9 + ch2o = c5h10-1 + hco 5.50E+03 2.81 31000. !TSA86 for CH2O+C2H5 + 6.5k c5h9 + c*cc*cc = c5h10-1 + c*cc*ccj 3.00E+11 0. 16000. !CVN est for Olefin c5h9 + c4h6 = c5h10-1 + c*cc*cj 3.16E+02 3.13 81800. !same as c2h4 but A/2 c5h9 + c4h8-1 = c5h10-1 + c4h7 5.00E+11 0. 16000. !CVN est for Olefin c5h9 + c2h6 = c5h10-1 + c2h5 6.00E+11 0. 19900. !iOctane rule c5h9 + c6h5cho = c5h10-1 + c6h5cjo 1.30E+06 1.78 14900. !ch3cho+ch3 abstr: A/2, Ea+9kcal c5h9 + h2o2 = c5h10-1 + ho2 8.70E+09 0. 10500. !TSA86(c2h5+h2o2) + 6.5k c5h9 + c6h6 = c5h10-1 + c6h5 6.31E+11 0. 68700. !Zhang89 (c6h6+c2h5) +6.5k c5h9 + ho2 = c*cc*cc + h2o2 2.00E+12 0. 0. !CVN est c5h9 + ch3 = c*cc*cc + ch4 2.00E+12 0. 0. !CVN est c5h9 + ch3o2 = c*cc*cc + ch3o2h 2.00E+12 0. 0. !CVN est c5h9 + ic5h7 = c*cc*cc + ic5h8 2.00E+12 0. 0. !CVN est c5h9 + c6h5ch2j = c*cc*cc + c6h5ch3 2.00E+12 0. 0. !CVN est c5h9 + h = c5h10-1 1.99E+14 0. 0. !TSA91 for c3h5-a+h ! !-------------------- Additional reactions -------------------------- ho2 + cychexene = h2o2 + cycc6h91 8.00E+12 0. 16000. !CVN est Olefin+HO2 : 2E12 0.0 16000. per H ho2 + cychexene = h2o2 + cycc6h92 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 + c*cc*cj = ic5h6oj 2.00E+12 0. 9000. !CVN est based on ch2o+c2h5, c*cjc*c written as c*cc*cj to avoid extra species c4h7 + c2h3 = c4h7c2h3 2.00E+13 0. 0. !CVN est, c4h7 here is c*cjcc c*cc*cj + c2h5 = c4h7c2h3 1.60E+13 0. 0. !TSA86 for c2h5+c2h3, the radical c*cjc*c is written here as c*cc*cj c5h9 + c2h3 = c5h9c2h3 2.00E+13 0. 0. !CVN est, c5h9 here is c*cjccc c*cc*cj + nc3h7 = c5h9c2h3 9.64E+12 0. 0. !TSA86 for nc3h7+c2h3, the radical c*cjc*c is written here as c*cc*cj ! !--------------------- RO2+RH reactions ----------------------------- c2h5o2 + c6h5ch3 = c2h5o2h + c6h5ch2j 1.02E+04 2.5 12339.3 ! = c6h5ch3+ch3o2 nc3h7o2 + c6h5ch3 = nc3h7o2h + c6h5ch2j 1.02E+04 2.5 12339.3 ! = c6h5ch3+ch3o3 ic3h7o2 + c6h5ch3 = ic3h7o2h + c6h5ch2j 1.02E+04 2.5 12339.3 ! = c6h5ch3+ch3o3 ic4h9o2 + c6h5ch3 = ic4h9o2h + c6h5ch2j 1.02E+04 2.5 12339.3 ! = c6h5ch3+ch3o3 pc4h9o2 + c6h5ch3 = pc4h9o2h + c6h5ch2j 1.02E+04 2.5 12339.3 ! = c6h5ch3+ch3o3 tc4h9o2 + c6h5ch3 = tc4h9o2h + c6h5ch2j 1.02E+04 2.5 12339.3 ! = c6h5ch3+ch3o3 ! ch3o2 + c5h10-1 = ch3o2h + c5h9 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a c2h5o2 + c5h10-1 = c2h5o2h + c5h9 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a nc3h7o2 + c5h10-1 = nc3h7o2h + c5h9 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a ic3h7o2 + c5h10-1 = ic3h7o2h + c5h9 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a ic4h9o2 + c5h10-1 = ic4h9o2h + c5h9 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a pc4h9o2 + c5h10-1 = pc4h9o2h + c5h9 3.24E+11 0. 14900. != generic ro2+c3h6=ro2h+c3h5-a tc4h9o2 + c5h10-1 = tc4h9o2h + c5h9 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 + c6h5cjo 3.00E+12 0. 12000. !CVN est c2h5o2 + c6h5cho = c2h5o2h + c6h5cjo 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 ----------------------------- phch2ooj + ho2 = phch2ooh + o2 1.75E+11 0 -1711 ! New cvn k=5e11 0. -1711. ! ch3o2 + phch2ooj = ch3o + phch2oj + 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 + phch2ooj = c2h5o + phch2oj + 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 + phch2ooj = nc3h7o + phch2oj + 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 + phch2ooj = ic3h7o + phch2oj + 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 + phch2ooj = ic4h9o + phch2oj + 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 + phch2ooj = pc4h9o + phch2oj + 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 + phch2ooj = tc4h9o + phch2oj + 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 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 ! !--- 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 3.0E+12 0.0 0.0 !Wu, circa 1987 Total rate of cyclohexane +o2 divided into product channels !5 member h transfer !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 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. mch2qj3 = mchyo23+oh 6.3E+12 0.0 15900. ! Green et al. JPCA 2003; Adjusted A-factors for # of rotors. mch2qj1 = mchyo23+oh 1.35E+13 0.0 13400. ! Green et al. JPCA 2003; Adjusted A-factors for # of rotors. mche+ho2 = mch2qj3 8.0E+10 0.0 7000. ! CVN: HO2 addition to double bond. 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 = mch2qj4 2.0E+13 0.0 20850. !Curran et al. Isooctane, CF2002, A-factor adjusted for 2 of rotors !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 = 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 mch2qx = chxyco-2+oh 9.1E+12 0.0 21900. !chxyco-2 is a cyclic ether: ! 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. mch2qj4 = mchyo24+oh 4.0E+12 0.0 19500. !mchyo24 is a lumped cyclic oxide with 4-mem CCCO ring on MCH mch2qj6 = mchyo24+oh 4.0E+12 0.0 19500. !mchyo24 is a lumped cyclic oxide with 4-mem CCCO ring on MCH ! 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 !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 !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 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-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 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 !--- 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 3.0E+12 0.0 0.0 !5-mem ! 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 mch3qj2 = mchyo23+oh 6.3E+12 0.0 15900. mche+ho2 = mch3qj2 1.6E+11 0.0 7000. !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 = 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 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. ! beta scission of gamma radical: !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) mch3qj5 = oh + c7ene-one 3.8e16 -0.43 27904.2 ! assume same rate as mch2qj4 beta scission (the rxns look almost identical) !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 mch3qj6 = mchyo25+oh 3.3E+12 0.0 13000. ! !--- 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 !5-mem ! 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. mch4qj3 = mchyo23+oh 6.3E+12 0.0 15900. 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 mch4qj2 = mchyo24+oh 4.0E+12 0.0 19500. ! 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) !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 mch4qj1 = mchyo25+oh 2.3E+12 0.0 11500. !product mchyo14 written as mchyo25 to avoid additional rxns !--- 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 !5-mem !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 = 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. 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. 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 mch1qj3 = mchyo24+oh 4.0E+12 0.0 19500. !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 !--- 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 !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 24100. !ic8 Curran et al., degen=1, tert C-H, no adj. for no. of rotors chxdch2+ho2 = chxj1ch2q 1.6E+11 0.0 7700. chxj1ch2q = mchyo23+oh 1.35E+13 0.0 13400. !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 chxj2ch2q = chxyco-2+oh 4.0E+12 0.0 19500. ! 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. !--- Ring opening of products --- 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. !--- 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 ---- chxdo+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+cychexrad = chxch2oj 7.0E+10 0.0 10000. !--- 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 !chxch2oj+o2 = chxcho+ho2 3.0E+13 0.0 5729. !CVN est !---- 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. ! ! 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.) ! !---------------- 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 !Reactions of mchyo14 !Not added currently due to low branching of mch to mchr1 and mchr4 !------------- chxdch2 ------------ ! 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 !mch2o3q = mch2o3oj+oh 1.50E+16 0.0 42000. !iOctane rule mch2o3oj+oh = mch2o3q 1.0E+13 0.0 0.0 !CVN est ! 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) !stable intermediate: (uncomment following reaction:) ! if co breaks off get: ! mch2o3oj = c3h6+ch2ch2cho+co 1.09E+11 0.275 26673. ! reverse from product addition (this is slower than ring opening) ! mch2o3oj = c5h10cho-2+co 1.09E+11 0.275 26673. ! Same rxn as above, except c5h10cho-2 does not break down. 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 !mch2o1q = mch2o1oj+oh 1.50E+16 0.0 42000. !iOctane rule mch2o1oj+oh = mch2o1q 1.0E+13 0.0 0.0 !CVN est ! 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 (this is slower than ring opening) mch2o1oj => 2c2h4+ch3co+co 1.09E+11 0.275 26673. ! reverse from product addition (this is slower than ring opening) ! (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) !---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 !mch2oxq = mch2oxoj+oh 1.50E+16 0.0 42000. mch2oxoj+oh = mch2oxq 1.0E+13 0.0 0.0 !CVN est ch2o+chx1o2j = mch2oxoj 1.00E+11 0.0 11900. ! iOctane rate for c2h5+ch2o chx1o2j => c2h3+ch2co+c2h4 8.11E+13 0.508 28517. !(rev of cyclization c*cc(*o)ccc.=chx2o1j, k=2.7E11 0. 8.0 ) chx1o2j => c2h4+c2h4+hcco 4.24E+15 0.195 36287. !(rev of cyclization o*c*ccccc.=chx2o1j, k=2.7E11 0. 8.5 ) !chx1o2j+o2 = ho2+chx1o2o 3.0E+13 0.0 2600. !CVN est !---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 !mch2o4q = mch2o4oj+oh 1.50E+16 0.0 42000. mch2o4oj+oh = mch2o4q 1.0E+13 0.0 0.0 !CVN est mch2o4oj => ch2cho+ch3chco+c2h4 1.73E+12 -0.033 24620. ! reverse from product addition (this is slower than ring opening) mch2o4oj => ch2co+c4h8cho-2 3.65E+12 0.039 31126. ! reverse from product addition (this is slower than ring opening) 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 !mch2o5q = mch2o5oj+oh 1.50E+16 0.0 42000. mch2o5oj+oh = mch2o5q 1.0E+13 0.0 0.0 !CVN est 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 ! For formation of co rather than ketone: (more energetically favored): !mch2o5oj = c3h6+co+ch2ch2cho 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 = c2h4+co+c3h6+hco 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 !mch2o6q = mch2o6oj+oh 1.50E+16 0.0 42000. mch2o6oj+oh = mch2o6q 1.0E+13 0.0 0.0 !CVN est ! 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. mch2o6oj => ch3chco+ch2cho+c2h4 1.13e18 -0.788 20488.0 ! Reverse rate from ChemRev, forward from c7h11j46*o = mch2o6oj, ! A-factor times 2 since it can beta-scission two ways, 2*5.67e17 !mch2o6oj => ch3chcho+ch2cho+c2h4 !---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 !mch3o2q = mch3o2oj+oh 1.50E+16 0.0 42000. mch3o2oj+oh = mch3o2q 1.0E+13 0.0 0.0 !CVN est !mch3o2oj => ch2co+ch3+c2h4+hcco mch3o2oj => ch2cho+c2h4+ch3chco 9.61E+12 0.195 32665. !similar to mch2o3oj mch3o2oj+o2 = ho2+mch2o3o 3.0E+13 0.0 2600. !CVN est !---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 mch3o5oj => c3h6+ch2co+ch2cho 1.38E+11 0.315 32183. !reverse from product addition to coc4coc. duplicate mch3o5oj => c3h6+ch2co+ch2cho 2.76E+12 0.242 22100. !reverse from product addition to ic4.cocco duplicate mch3o5oj+o2 = ho2+mch3o5o 3.0E+13 0.0 4130. !CVN est !---mch3qj1--- mch3qj1+o2 = mch3q1qj 1.50E+12 0.0 0.0 ! Explain "weaker position 1":? !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 !mch3o1q = mch3o1oj+oh 1.50E+16 0.0 42000. mch3o1oj+oh = mch3o1q 1.0E+13 0.0 0.0 !CVN est 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 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 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 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 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 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 that may be important. !--- mch1qx --- !This channel is may not important if ! mch1q radicals tend to dissociate before adding 2nd o2 !--- mch1qj2 --- !--- mch1qj3 --- ! 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 + chxdo+hco 1.0E+16 0.0 46000. !CVN est !--- chxj2ch2q --- chxj2ch2q+o2 = mchxq2qj 3.0E+12 0.0 0.0 ! mchxq2qj = chxcho2q+oh 8.33E+09 0.0 21400. ! 6-mem ring TST: 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 hco+chxo12 = chxcho2oj 1.0E+11 0.0 5500. !CVN est based on hco+c2h4 addition end