! tnt mech ver. 1 ! W. J. Pitz and C. K. Westbrook, "A detailed chemical kinetic model for gas phase combustion of TNT," ! Proc. Combust. Inst. 31 (2) (2007) 2343-2351. ! LLNL-MI-607575 ! 3/3/2005, WJP: tnt_v1j_tol_v6k_rdx_1a_c4_2c.mech ! Commented out RDX mechanism reactions that have zero rate constants: ! cn+oh=nh+co 0.00E+00 0.00 0.000E+00 ! 15, 5 (d) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 ! cn+oh=hnco 0.00E+00 0.00 0.000E+00 ! 12/16/2004, WJP: tnt_v1i_tol_v6k_rdx_1a_c4_2c.mech ! deleted unused species ntsbenz, dicpden, cpch2j, c*c*cc, c#ccc, cc*ccjo, ic3h6oh, ! h2cjooh, cyc5odej, ptd2ooj ! lc4o2jc*c, c6h3jo2, ojchdone, jc*cco2j ! tntj ! Used base hydrocarbon mechanism as c4_2c.mech instead of nc7_2b.mech ! 11/10/2004 ! tnt_v1h_tol_v6j_rdx_1a_nc7_2b.mech WJP: replaced c4 chemistry from ic8_2 ! with nc7_2b chemistry ! 11/10/2004 ! tnt_v1h_tol_v6j_rdx_yttr.mech WJP: Delete species formed but not consumed: ! ind, indj, naph, naphj, styr ! cj*c*o = hcco so delete dup njit species cj*c*o ! 11/8/2004 ! tnt_v1h_tol_v6i_rdx_yttr.mech WJP: Added consumption reactions for cj*c*cc, and one consumption ! reaction for c#cc*c, need to add more. ! 11/5/2004 ! tnt_v1h_tol_v6h_rdx_yttr.mech WJP: Duplicate speces c3h3 and c#ccj ! Deleted c#ccj from species list and replaced it with c3h3 in ! c6h5oh + c3h3 = c6h5oj+ c3h4-p 3.00e11 0.0 5500.0 !as ch3+c6h5oh o658 ! 11/4/2004 ! tnt_v1h_tol_v6g_rdx_yttr.mech WJP: ! Add decomposition for cpdjch3 ! Add decomposition for cy13pd5j ! Add decomposition rxn for medncpdj ! 11/2/2004 ! tnt_v1g_tol_v6g_rdx_yttr.mech WJP: Eliminated reverse rate of dnt-oj<=>medncpdj+co since is forms ! dnt-oj at times after ignition. The reverse rate should not be important due to low A-factor and products ! should decompose at high T. ! tnt_v1f_tol_v6g_rdx_yttr.mech WJP: dntj+o<=>medncpdj+co is happening in reverse at about ! 3000K. This should not be able to occur because the A-factors are to slow and the high temperature ! would lead to decomposition. The reaction was made one way. ! 10/27/2004 tnt_v1e_tol_v6g_rdx_yttr.mech WJP: specified tnt=tnphj+ch3 by reverse rate. Previous rate ! looks 10000 times too slow when examined from reverse direction. ! 4/29/04 ! tnt_v1d_tol_v6g_rdx_yttr.mech WJP: Fixed missing "e"'s in exponentials: (including commented ! out reactions at other pressures. ! c6h6+h = cyc6h7 3.27+130 -34.75 62718. ! c6h5 + o2 = c6h5o2 5.67e+132 -35.91 53659. ! which has missing "e" in A-factor ! tnt_v1b_tol_v6g_rdx_yttr.mech WJP: deleted duplicate species. Commented out c*cc(c#c)*c ! since this species is not consumed in the toluene mech as yet. ! 4/9/2004 ! Toluene mech notes: ! 01/23/04 c4_2b_tol_v6g.mech: ! Add consumption path for c*cc*c*o with oh radical ! 12/24/03 c4_2b_tol_v6e.mech: changed species with bz to ph. bzcooh, bzcoh, bzco to ! phch2ooh, phch2oh, phch2oj. Changed cstry to styr (somehow it got changed). ! remove negligible abstraction rxn: ! phch2oh+cy13pd5j=phch2oj+cy13pd 1.20e12 0.0 5000.0 !abs o684 ! c4_2b_tol_v6e.mech ! 11/13/03: Added benzyl decompostion paths with ones derived from Jones, ! Bacskay, and Mackie, 1997. Need to slow down benzyl radical decomposition to ! properly model Stanford toluene shock tube experiments. ! 11/1/03: 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 / ! c4_v2a_tol_v6d.mech 10/31/03 Tryed to compile it with chemkin and fixed error like fulvenyl missing from species list, ! tabs, some duplicate reactions. !c4_v2a_tol_v6c_mec.txt: 9/19/03 ! replaced c6h5ch3+ch3 seems way too fast. Used Tsang's c3h6+ch3 rate. Seems like a good ! fit to the toluene data. Replaced c6h5ch3+ho2 with Scott and Walkers 2002 value. ! Replaced c6h5ch3+c6h5 with Hipplers value. ! Added toluene + ch3o2, + c2h3 !c4_v2.mec: 2/27/03 This was made by taking ic8_2.mec and removing c5 and higher species ! for use as a baseline c1c4 mech. Deleted unused c4 species: ac3h5co,ic4h6q2-ii, ch2ccho, ! ic4h7-i1, ch2cchch3, ac3h5ooh !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). ! !mechanism tol_6b.mech, 4/18/03 ! 9/17/03 added toluene decompostion reactionsn from c4_1ctot_5e9_at_ck2.mec These did not make it to the ! file for some reason. ! Add benzene + O, OH, H from 12/02 ! remove cc*cco and cc*cco2j, species not used !Changed all "." to "j" to make seaching with vi easier and to be consistent with LLNL species labelling. ! changed c*occc.co to c*occc.c*o ! Distinguish between o*choj and o*c.oh (which is called hco2 in LLNL mech). ! Changed hco2. to o*choj ! used LLNL ch3oco reactions. ! remove ch3cooph Almost none is formed for stoichiometric benzene/air at 1 atm and 1000K and ! there are reactions to remove ch3cooph ! deleted all reactions that are already in LLNL c1-c4 mech. ! removed c*occ*co. and its associated reactions. It is formed from c*occ.c*o These two radicals are ! the two versions of a resonantly stabilized radial. Only 0.1 % of the radical goes through c*occ*co. ! for stoichimetric benzene in air at 1000K. ! added decomposition step for o*c.c*ccc*o: c*occ*c.+co=o*c.c*ccc*o ! added decomposition step for c*occc.*o: ch2ch2cho+co=c*occc.*o ! removed dcco2d. and cyc4h2o4 Reactions involving them have very low throughput. dcco2d. is not consumed. ! Change name of coc*cc.co to o*cc*cc.c*o ! Change name of c.oc*ccco to o*c.c*ccc*o ! removed .coc*chco All the reaction involving is have very low throughput. There is no significant ! production path for this radical. ! removed c*cc*coh + h = c4h6 + oh It is consuming less than 1% of the c4h6 ! removed c*cc*coh + h = h2 + c*cc*co. and the species c*cc*coh and c*cc*co. c*cc*co. is not consumed. ! changed name of coc*cc.*o to o*cc*cc.*o ! changed name of c.oc*cc*c to o*c.c*cc*c ! added consumption path for doubly resonantly stabilized radical c*cc.c*o ! remove c*cc*cco Very little is formed from h2+c.oc*cc*c, its only formation path. Remove formation path ! which contributes negligibly to c.oc*cc*c consuption. ! change the name of coc*cco to o*cc*cc*o ! change the name of coc*cc*c. to o*cc*cc*c. ! remove c*cc*ccoh Only 0.1PPM formed in stoichiometric benzene oxidation at 1000K,1 atm ! it is formed from c*cc*cc. + oh which only consumes 1% of the c*cc*cc. at these conditions. ! No need for coc*coh, it is no longer needed with coc.c*coh and dallyoh removed. ! removed coc.c*coh species is not produced in the mechanism. ! removed dallyoh, it is a product of cy13pd+oh. It represents a neglible about of the cy12pd+oh channel ! at 1000K. ! Added consumption path for cj*cc*c*o It is formed from cyclopentadienone ! removed cy13pd+oh=c2h2+c*cc.oh It contributes less than 1% to cyclopentadiene consumption and the species ! c*cc.oh has no consumption reactions. Removed c*cc.oh ! changed rate of cy13pd+hco=cy13pd5.+ch2o to be based on NIST value of C3H6+HCO ! removed c6h5+cypdone=bicpdj+co, cypdone+oh is about 1000 times faster for benzene oxidation at phi=1 and 1000K ! removed c6h6 + hco = c6h5cho + h It is 1.0e5 slower than benzene +OH for benzene oxidation at phi=1 and 1000K ! remove c6h6 + hco = chd.hco and species chd.hco Consumes little c6h6 ! remove species phoch3, phoc.h2 and c6h5o.+phoch3=phoc.h2+c6h5oh (This is the only rxn that ! uses these species. ! removed chd.ko + o = lc4h4dko. followed by lc4h4dko.+o=co2+coc*cc*c. This removes about 5% of the chd.ko at ! phi=1 and 100)k, but the mechanism of the second step is not clear. ! removed chd.ko + oh = ohchdko, ohchdko is not consumed and this is a minor path. ! removed chd.ko + ch3 = pch3phoh, omechdko, och3phoh (very little chd.ko is consumed by these paths) ! and these species are not consumed. ! remove commented out bcyc.6oh5, formed by the o on phenoxy adding to the ring. Looks like a minor rxn. ! removed commented out, minor reactions, ch3cy24pd + chd.ko,c6h5o. ! removed commented out c6h5oh + ch3 => cchd.oh and cchd.oh decomp. Already covered by chem. activated rxn. ! Uncomment chdko +oh,o rxns (need consupmption), c6h5oh + radical rxns and delete unimportant ones (+c*cc*c. ! Delete c6h4o2, c6h3.o2 (not consumed), xmalanhyd, .c*cco2.(not consumed), o.chdone (not consumed) ! and their reactions. not much throughput goes through these reactions and they lead to species not consumed. ! used Bozzelli's 10/04/01 benzyl + O2 chemaster rates ! change name of bzcoo. to phch2oo. !mechanism tol_5d.mech, 6/29/01 ! removed n-heptane reactions !mechanism nc7_38b_tol_5d.mech, 6/22/01 ! modified rate for phch2ooh=bzch2o.+oh previous rate was too slow based on literature values !mechanism nc7_38b_tol_5c.mech !ver b: 5/17/01 wjp fix ic3h7+h = c2h5+ch3 2.000E+13 0.00 0.000E+00 !fix rhs was c3h6+h2 !from toluene: !tol_c4_mod5c_8.5atm !5/17/01 mod5c: fix ic3h7+h = c2h5+ch3 !fix rhs was c3h6+h2 ! removed a lot of rxns and species that had been commented out ! removed cyc5h7_2 a species that had no rxns. !2/22/01 mod5b: use 1/2 of isobutene + o2, Chen and Bozzelli JPC A 2000, 104, p 9715 !2/22/01 mod5a: use Walkers toluene+o2 rate !1/9/01 mod5 case 1: c6h5+o2 my estimate of average -- system we should use in mech till !we see where we are this is phjxo2lm ---- kin plt, inp etc !wjp: 5/1/00 changed names to hct type names ! added nc7_38 ! c3x means c1 thru c3 rxns that are included in boz mech, but not in LLNL mech. ! these rxns were commented out so that we are using the same baseline c4 mech ! replace coc. with ch2cho even though coc. has a del H298 that is 6.7 kcal higher ! replaced thermo in nc7_tol.therm with new thermo for abou 15 species based on ! henry's 4/3,4/00 email ! 12/18/00 added benzyl+o rxn mod1 ! mod3: Eliminated zero reverse rxns to mech could run with Chemkin II ! mod4: added new phenyl+o2 rxns computed with Chemdis. 12/21/00 ! ! njit notes: ! combined toluene.mec and benzene.dat !toluene.mec 11.18.98 dr bozzelli group njit !open for toluene. close phenol channels !this mechanism is for anisole phenol benzene toluene ntrisobenzene !and cpd pyrolysis and oxidation at 1 atm in n2 !use therm.dat from therm.lst !include 355 reactions and 150 species with chemdis control number !cy13pd5 + o2 reaction is the key reaction !it pass phenol pyrolysis 89jet/bre !it pass benzene oxidation 88lov/bre !it pass toluene oxidation 90bre/lov !it pass anisole pyrolysis 93isa/mul ! Added RDX mech from Rich Yetter: !Date: Fri, 24 Mar 2000 17:20:18 -0500 (EST) !From: "Richard A. Yetter" !To: pitz1@llnl.gov ! GAS-PHASE REACTION MECHANISM FOR PROPELLANT COMBUSTION ! CHEMKIN-II INPUT FORMAT ! The starting mechanism for this data base is from Carl Melius's ! RDX decomposition mechanism (see JANNAF publications). A large ! percentage of this mechansism was derived from the NOx ! work of Miller and Bowman, Prog. in Energy and Combustion Science, ! 15,287,1989. It has been updated and expanded using the ! work from Tsang and Herron, J.Phys.Chem.Ref.Data,20,609,1991 and Tsang, ! J.Phys.Chem.Ref.Data,21,753,1992. The goal of this reaction mechanism ! is to have a single comprehensive reaction mechanism, validated over ! the widest range of available experimental data, for predicting the ! gas-phase decomposition and combustion of propellants. ! ! This file may be used for studying kinetic sub-mechanisms simply ! by commenting out the unnecessary reactions. Reactions in this file may ! be located using the reaction index provided below. The output of the ! CHEMKIN INTERPRETER would then define the mechanism under consideration. ! ! VERSION 2.0 DATE: 8-20-95 ! Comments (12-10-97) ! More attention is needed on the kinetics of H2CN, H2CNNO2, and HONO. ! elements h c o n ar end species ! C4 hydrocarbon base species (nc4_2c.mech): 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 c3h6oh hoc3h6o2 ic4h7ooh ic3h5cho tc3h6ocho tc3h6cho ic3h7cho ic4h7oh ic3h6co ic4h6oh ic3h5co ic3h7co tc3h6o2cho tc3h6o2hco ic3h5o2hcho tc3h6ohcho tc3h6oh ic3h5oh c3h5oh ch2cch2oh nc3h7cho nc3h7co ch2ch2coch3 c2h5coch2 c2h5coch3 ch2choohcoch3 ch3choococh3 ch3chcoch3 c2h3coch3 ch3chco ch2ch2cho c3h6cho-3 c3h6cho-2 c2h5chco ch3chocho ch3chcho sc3h5cho sc3h5co ic3h6cho c3h6cho-1 hoch2o hocho 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 !naphj c*cc#c cyc5h8 ch2cy24pd cyc6h7 cpdjch3 !ind naph styr dicypd cyc5h4ch3 cyc5h9 c6h5 bicpdj !indj c*cc*cj c*cc*ccj linc6h7 c*cc*cc ch3cy24pd cyc5h7_1 c*ccjc*c cpdc*c chdko chdjko cypdone ch3oco hcocj*o cyc5h5oj cyc5h5oh cyc5h4oh o*cjc*cc*c cj*cc*o o*choj hcohco cpdooh c*occjc*o dhco2j c*ocjoh cpdjone c*cc*c*o cj*cc*c*o c*ccjc*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 cj*c*cc !!for toluene phch2ooj c6h5ch2j phch2oj c6h5cjo phch2ooh !Other soot precursor species: fulvene fulvenyl c#cc*c !c*cc(c#c)*c ! !tnt species tnt dnt dntj nt dnt-oj dnt-ono tnph tnphj medncpdj tnphc*o tnphcj*o tnphoj dnph dnphj phno2 phjno2 tnbenzyl tnbnzyloj c#cc*cjno2 tncpdj tncpd-oj medncpdoj dncpdone c#cc*cncjo c#cno2 ncpdonej ncpdoneoj nvjc*oket o*cjc*c*o ccjc#cno2 ! species from Yetters RDX mech: n no no2 nh nh2 nh3 nnh hno hono hcn hnc n2o cn c2n2 ncn nco cno hnco hocn hcno no3 hno3 h2cn h2cnh h2cno h2cnno h2cnno2 h2cohnno2 rdx rdxr end reactions cal/mole ! c4_2c.mech species: 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+30/ 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+30/ 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 / 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 / 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 / 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+30/ 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 / 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 / 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 / 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 / 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 / ic3h7o2+ho2 = ic3h7o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 5.123E+13 -0.83 3.447E+04 / 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 / tc4h9o2+ho2 = tc4h9o2h+o2 1.750E+10 0.00 -3.275E+03 rev / 5.116E+13 -0.83 3.448E+04 / 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 / 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 / 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 / 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 / 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 / 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 / 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 / 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 / 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+ch2o = ic4h7oh+hco 1.150E+11 0.00 1.280E+03 rev / 3.020E+11 0.00 1.816E+04 / 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 / 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+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 / ic4h7o = ic3h5cho+h 5.000E+13 0.00 2.910E+04 rev / 3.071E+11 0.53 1.647E+04 / 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 / 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 / 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 / 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 / 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 / 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 / ! 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 negligible !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 + c3h3 = 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+oh mech add, from chemaster input file, h_bz1c.inp in dosfiles/chemaster, 7/1/02: ! Add missing "e" in a-factors below: ! c6h6+h = cyc6h7 1.20e+125 -33.66 55212. ! 1.00e+00 atm, 700-2000 k, 5% err ! c6h6+h = cyc6h7 4.98e+128 -34.47 59329. ! 3.00e+00 atm, 700-2000 k, 8% err c6h6+h = cyc6h7 3.27e+130 -34.75 62718. ! 1.00e+01 atm, 700-2000 k, 16% err ! 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 ! 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 cy13pd5j = c2h2 + c3h3 1.98E+68 -15.0 1.25E+05 ! 1 atm rate, 1000-3000K Moskaleva and Lin, Unimolecular Decomp ! of Cyclopentadienyl, J. of Computational Chem, vol 21,, p. 415-425, 2000 ! cy13pd5j = c2h2 + c3h3 5.50E+54 -11.1 1.17E+05 ! 10 atm rate, 1000-3000K, Moskaleva and Lin, Unimolecular Decomp ! of Cyclopentadienyl, J. of Computational Chem, vol 21,, p. 415-425, 2000 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 = c*ccjc*o+ch2o 8.16e10 0.18 9140.0 !ncdc66 o433 c*ccjc*o + ho2 = c2h3cho + hco + oh 3.5e12 0.00 -1.0e3 !WJP: analogy with c3h5-a+ho2=c3h5o+oh, followed by c3h5o=c2h3+ch2o c*ccjc*o + 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 = hcco + 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 ! duplicate hcco rxn: !hcco + 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 cpdjch3 = c2h2 + cj*c*cc 1.98E+68 -15.0 1.25E+05 ! 1 atm rate, 1000-3000K Moskaleva and Lin, Unimolecular Decomp ! of Cyclopentadienyl, J. of Computational Chem, vol 21,, p. 415-425, 2000 ! cpdjch3 = c2h2 + cj*c*cc 5.50E+54 -11.1 1.17E+05 ! 10 atm rate, 1000-3000K, Moskaleva and Lin, Unimolecular Decomp ! of Cyclopentadienyl, J. of Computational Chem, vol 21,, p. 415-425, 2000 ! only reaction for styrene radical, leave in, in case we add more ! ! Reactions of cj*c*cc, c4h5 radical: ! cj*c*cc <=> c#ccjc because of resonance ! therm calculates that cj*c*cc is more stable than c#ccjc by 0.7 kcal cj*c*cc+h=ch3+c3h3 1.00E+14 0.0 0.0 ! Assumed the same rate as ch2chcch2+h=ch3+ch2ccch, (QRRK, 1200-1800K), Marinov 1996. cj*c*cc+h=c#cc*c+h2 2.00E+13 0.0 0.0 ! From Bounaceur et al CST2004, ! cj*c*cc+oh=c#cc*c+h2o 2.00E+13 0.0 0.0 ! From Bounaceur et al CST2004, ! cj*c*cc+o=c2h+ch3cho 1.40E+14 0.0 0.0 ! From Bounaceur et al CST2004, ! cj*c*cc+o2=ch3chco+hco 4.16E+10 0.0 2510.0 ! Slagle 1992 cj*c*cc(+m)=c#cc*c+h(+m) 1.00E+13 0.0 49000.0 !Marinov 1996: High and low pressure rate constants after Miller/Melius 1992. ! A-factor lowered by factor of 10 for loss of rotor. low / 2.00E+14 0.0 41000.0 / ! ! Reactions of c#cc*c,(1-Buten-3-yne), c4h4: c2h3+c2h2=c#cc*c+h 2.00E+12 0.0 5000.0 ! Miller 1992 ! (need to add other consumption rxns for c#cc*c.) ! ! styr formed but not consumed: ! 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 ! Delete ind, formed but not consumed: ! 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 ! naph formed but not consumed: ! 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? ! ! TNT mechanism ! Initiation Reactions ! Molecular elimination reactions (comment out, none seem important and requires new species !tnt = hon(o)*c*cc(no2)*cc(no2)*c*c 1.00E+13 0.00 45000.0 ! Analogy to 6 membered eliminations in esters (Glaude, WSSCI, 1999) !tnt = on(oh)*cy-c6(no2)2*ch2 1.00E+13 0.00 45000.0 ! Analogy to 6 membered eliminations in esters (Glaude, WSSCI, 1999) !tnt = 2,4,6-trinitro, 3-methylene1,4cyclohexadiene 4.00E+12 0 4.00E+12 56405 5.64E+04 2.4E+04 ! Retro-ene reaction, Touchard, Fornet, ! Glaude et al., 30th Combustion Symposium, Chicago ! TNT + O2: tnt + o2 = tnbenzyl + ho2 9.30E+08 1.301 40939.0 !1/2 of isobut+o2, Chen&Boz JPC A 2000,104,p9715 !TNT bond breaking reactions: tnt = dntj + no2 8.54E+14 0.0 6.147E+04 ! Sum of Tsang's J. Phys. Chem. 90, 5968 (1986) rates at 1200K ! tnt = tnphj + ch3 7.94E+16 0.0 1.040E+05 ! Analogy with toluene, toluene mech, c4_v2a_tol_v6_mech.txt As c3h6 85dea [11] c106 tnphj + ch3 = tnt 1.63e+13 0.0 -596.0 ! Analogy to ch3+tc4h9=neoc5h12, Tsang, Isobutane, JPCRD 19:1-68 (1990) tnt = dnt-ono 1.00E+13 0.0 5.598E+04 ! Rough estimate for nitrobenzen isomerization in Tsang, Robaugh, Mallard, J. Phys. Chem. 90, 5968 (1986). dnt-oj + no = dnt-ono 5.44E+13 -0.7 0.00 ! Analogy with c6h5o+no=c6h5ono at 300K, 1998BER/CAR1-8, assumed a n of 0.7 typical of ch3o+no ! Neglect because A-factor seems high for a TST that ties up 2 rotors and so as not introduce new species: !tnt = anth-(no2)2 1.20E+13 0.0 5.170E+04 ! based on isomerization of 2-nitrotoluene in He, Cui, Mallard, Tsang, J. Am. Chem. Soc. 110, 3754 (1988). tnt = tnbenzyl + h 3.10E+15 0.0 8.921E+04 ! analogy with tolune, 92bau/cob [01] c105 ! Replacement or exchange reactions: tnt + h = dnt + no2 7.57E+18 -1.66 6410.0 ! Assume no2 replacement is the same as methyl replacement. ! Bozzelli's and Zhongs toluene+h=benzene+ch3 rate. ! No multiplication by 3 for degeneracy because A-factor would then be above 1.0e14 collisional dnt + h = nt + no2 5.05E+18 -1.66 6410.0 ! Assume the same rate as tnt+h=dnt+no2. Multiply by 2/3 for degeneracy nt + h = c6h5ch3 + no2 2.52E+18 -1.66 6410.0 ! Assume the same rate as tnt+h=dnt+no2. Multiply by 1/3 for degeneracy tnt + h = tnph + ch3 7.57E+18 -1.66 6410.0 ! Assume methyl replacement in tnt is the same as in toluene. Rate from Zhong and Bozzelli, ! 1997, ncd013 new c108 (this notes ref to figs in Zhongs thesis) tnph + h = dnph + no2 3.18E+13 0.0 3180.0 ! Assume rate limited by H atom addition to ring. Analogy with c6h6+h (1997MEB/LIN3189-3196) dnph + h = phno2 + no2 3.18E+13 0.0 3180.0 !Assume rate limited by H atom addition to ring. Analogy with c6h6+h (1997MEB/LIN3189-3196) phno2 + h = c6h6 + no2 3.18E+13 0.0 3180.0 !Assume rate limited by H atom addition to ring. Analogy with c6h6+h (1997MEB/LIN3189-3196) c6h5 + no2 = phno2 2.69E+12 0.0 -860.0 ! Park, Choi, Dyakov, Lin JPCA 106, 2903 (2002) Table 2 ! May be important, there is a lot of NO2, but requires new species: !tnt + no2 = qnt + ch3 phno2 + ch3 = c6h5ch3 + no2 3.31E+11 0.0 7710.0 !Assume rate limited by rate of ch3 addition to ring. Analogy with ch3+c2h4 (1986TSA/HAM1087) ! Abstraction reactions: tnt + oh = tnbenzyl + h2o 5.19E+09 1.00 8.740E+02 ! Assume rate rule for toluene from toluene mech ver. 6g (92bau/cob) tnt + h = tnbenzyl + h2 4.00E+02 3.44 3.120E+03 ! Assume rate rule for toluene from toluene mech ver. 6g (92bau/cob) tnt + ch3 = tnbenzyl + ch4 2.21E+00 3.50 5.675E+03 ! Assume rate rule for toluene from toluene mech (analogy with propene+ch3, 91TSA) tnt + o = tnbenzyl + oh 6.00E+10 0.70 7.632E+03 ! Assume rate rule for toluene from toluene mech ver 6g (analogy with c3h6+o) tnt + ho2 = tnbenzyl + h2o2 1.02E+04 2.50 1.234E+04 ! Assume rate rule for toluene from toluene mech ver 6g ! (Scott & Walker, Comb. Flame 129:365-377 (2002)) tnt + ch3o2 = tnbenzyl + ch3o2h 1.02E+04 2.50 1.234E+04 ! Assume rate rule for toluene from toluene mech ver 6g ! (analogy with toluene + ho2: Scott & Walker, Comb. Flame 129:365-377 (2002)) tnt + ch3o = tnbenzyl + ch3oh 9.00E+01 2.95 6.032E+03 ! Assume rate rule for toluene from toluene mech ver 6g ! (analogy with propene+ch3o, 91TSA, 300-2500K) tnt + c2h3 = tnbenzyl + c2h4 2.21E+00 3.50 4.680E+03 ! Assume rate rule for toluene from toluene mech ver. 6g ! (Analogy with propene+c2h3, 91 Tsang, 300-2500K) tnt + c2h5 = tnbenzyl + c2h6 5.00E+10 0.00 8.840E+03 ! Analogy with toluene + c2h5, 989ZHA/AHO1541-1549 tnt + c2h = tnbenzyl + c2h2 7.17E+11 0.54 357.7 ! Use rate of c2h6+c2h as Tsang did for c3h6+c2h, but use new rate from ! Ceursters, Peeters et al. PCCP, 3, 3070, 2001. tnt + no2 = tnbenzyl + hono 1.20E+13 0.00 3.000E+04 ! Base on ch4+no2, 1981SLA/GRI155, little info on rh+no2 ! Addition reactions tnt + h = dntj + hono 3.18E+15 0.0 1.57E+04 ! Analogy with ch3no2+h, 1997ZHA/BAU8717-8726. Ask Carl about this rate const. !tnt + ch3 = dntj + ch3ono Ask Carl for rate constant. ! Consumption of TNT radicals: dntj + no2 = dnt-oj + no 7.83E+11 0.0 1.07E+03 ! Analogy with c6h5+no2, Preidel, M.; Zellner, R, 1989, 0.00 atm, 300-400K ! dntj + no2 = dnt-ono ! Based on ch3+no2, this product channel is so minor, it is neglected. !dntj + o = medncpdj + co 1.00E+14 0.0 0.00 ! Analogy with c6h5+o = cy-c5h5+co, Frank 1994 ! The above reaction is happening in reverse at about 3000K. ! This should not be able to occur because the A-factors are too slow and high temperature ! would lead to decomposition. Make the reaction one way: dntj + o => medncpdj + co 1.00E+14 0.0 0.00 ! Analogy with c6h5+o = cy-c5h5+co, Frank 1994 ! Do not consider dntj-linear at this time: ! dntj = dntj-linear 1.33E+14 0.0 7.29E+04 ! Analogy with phenyl decyclicization ! Include Carl's path? requires new species: !tnbenzyl = 2,3 di-nitro-nitroso-phen-6-yl + ch2o ! Carl Melius's path: See sheet in 3 ring binder tnbenzyl + o = tnphc*o + h 3.30E+14 0.0 0.0 ! Analogy with benzyl+o, rate const from Toluene mech ver. 6g (92Bau/cob) tnbenzyl + ho2 = tnbnzyloj + oh 2.46E+55 -11.97 28920.0 ! Analogy with benzyl, toluene mech ver 6g tnbenzyl + no2 = tnbnzyloj + no 7.83E+11 0.0 1.07E+03 ! Analogy with c6h5+no2, Preidel, M.; Zellner, R, 1989 ! HONO elimination !tnt + no2 = dnbenzyl + hono ! Proceeds through 5-membered ring TST. Need rate from Carl ! nitrobenzenes: (do not include these if they are not produced much) !tnphj + no2 = tetra-nph 2.69E+12 0.0 -860.0 ! Based on c6h5+no2, Park, Choi, Dyakov, Lin JPCA 106, 2903 (2002) Table 2, ! divided by 2 to agree with Zellner's rate at 300K (1989PRE/ZEL1417). dnphj + no2 = tnph 2.69E+12 0.0 -859.0 ! Based on c6h5+no2, Park, Choi, Dyakov, Lin JPCA 106, 2903 (2002) Table 2, ! divided by 2 to agree with Zellner's rate at 300K (1989PRE/ZEL1417). ! Use Tsangs reverse rate above to start: ! dntj + no2 = tnt 2.69E+12 0.0 -858.0 ! Based on c6h5+no2, Park, Choi, Dyakov, Lin JPCA 106, 2903 (2002) Table 2, ! divided by 2 to agree with Zellner's rate at 300K (1989PRE/ZEL1417). tnphj + h = tnph 7.83E+13 0.0 0.0 ! Based on C6H5+H=>C6H6 from 1992BAU/COB411-429 dnphj + h = dnph 7.83E+13 0.0 0.0 ! Based on C6H5+H=>C6H6 from 1992BAU/COB411-429 phjno2 + h = phno2 7.83E+13 0.0 0.0 ! Based on C6H5+H=>C6H6 from 1992BAU/COB411-429 ! Radical consumption: ! dnt-oj = medncpdj + co 7.40E+11 0.0 4.39E+04 ! Analogy with c6h5o=c-c5h5+co, Frank 1994 ! Use Bozzelli and Zhong's rate which is faster: !dnt-oj = medncpdj + co 8.54E+06 1.74 4.142E+04 ! Analogy with c6h5o=c-c5h5+co, Zhong and Bozzelli Toluene mech, ncdc61 o626 ! Eliminated reverse rate since is forms dnt-oj at times after ignition. The reverse rate should not be important due to low A-factor and products ! should decompose at high T: dnt-oj => medncpdj + co 8.54E+06 1.74 4.142E+04 ! Analogy with c6h5o=c-c5h5+co, Zhong and Bozzelli Toluene mech, ncdc61 o626 medncpdj + no2 = medncpdoj + no 7.83E+11 0.0 1.07E+03 ! Analogy with c6h5+no2, Preidel, M.; Zellner, R, 1989 medncpdj = c#cno2 + ccjc#cno2 1.98E+68 -15.0 1.25E+05 ! 1 atm rate, 1000-3000K Moskaleva and Lin, ! Unimolecular Decomp of Cyclopentadienyl, ! J. of Computational Chem, vol 21,, p. 415-425, 2000. !medncpdj = c#cno2 + ccjc#cno2 5.50E+54 -11.1 1.17E+05 ! 10 atm rate, 1000-3000K, Moskaleva and Lin, ! Unimolecular Decomp of Cyclopentadienyl, ! J. of Computational Chem, vol 21,, p. 415-425, 2000. ! Eliminate reaction, do not have product species: !medncpdoj = cjc(no2)c*cno2 + ch2co 2.14E+78 -19.62 66250.0 ! Analogy with c-c5h5o = c*cc*cj+co, Bozzelli and Zhong mech, ! lowered a factor of 5 for ch3 rotor medncpdoj = dncpdone + ch3 9.80E+31 -6.5 21220.0 ! Analogy with c-c5h5o = cypdone+h, Bozzelli and Zhong mech, lowered a factor of 3 ! since ch3 adding to double bond, not h. tnbnzyloj = tnphc*o + h 1.61E+08 0.3 4920.0 ! Based on phch2oj=>c6h5cho+h, Zhong and Bozzelli, c4_v2z_tol_v6g.mech, ncdc55 ! trinitrobenzaldehyde consumption: tnphc*o + oh = tnphcj*o + h2o 3.44E+09 1.18 -4.470E+02 ! Analogy with benzaldehyde, Bozzelli-Zhong Toluene mech, 92bau/cob [01] o681 tnphc*o + h = tnphcj*o + h2 2.28E+10 1.05 3.279E+03 ! Analogy with benzaldehyde, Bozzelli-Zhong Toluene mech, 92bau/cob [01] o682 tnphc*o + ch3 = tnphcj*o + ch4 2.61E+06 1.78 5.911E+03 ! Analogy with benzaldehyde, 1994BAU/COB847-1032 tnphc*o + o = tnphcj*o + oh 6.03E+12 0.0 1.810E+03 ! Analogy with benzaldehyde, ! 1994BAU/COB847-1032 whichs look like analogy with ch3cho+o tnphc*o + ho2 = tnphcj*o + h2o2 3.01E+12 0.0 1.193E+04 ! Analogy with actaldehyde, Curran et al., iso-octane mech, Comb. Flame 129:253(2002) tnphc*o + ch3o2 = tnphcj*o + ch3o2h 3.01E+12 0.0 1.193E+04 ! Analogy with ch3cho+ho2, Curran et al., iso-octane mech, Comb.Flame 129:253(2002) tnphc*o + ch3o = tnphcj*o + ch3oh 1.15E+11 0.0 1.280E+03 ! Analogy with formaldehyde, Curran et al., iso-octane mech, Comb.Flame 129:253(2002) tnphc*o + c2h3 = tnphcj*o + c2h4 5.42E+03 2.81 5.860E+03 ! Analogy with formaldehyde, 1986TSA/HAM1087 tnphc*o + c2h5 = tnphcj*o + c2h6 5.50E+03 2.81 5.860E+03 ! Analogy with formaldehyde, 1986TSA/HAM1087 tnphc*o + c2h = tnphcj*o + c2h2 5.42E+03 2.81 5.860E+03 ! Analogy with tnbenzald+c2h3 ! trinitrobenzaldehyde radicals: tnphcj*o = tnphj + co 3.00E+12 0.0 3.486E+04 ! Analogy with phc.*o decomposition, Bozzelli-Zhong Toluene mech, estimate o681 tnphj + no2 = tnphoj + no 7.83E+11 0.0 1.070E+03 ! Analogy with c6h5+no2, Preidel, M.; Zellner, R, 1989 tnphoj = tncpdj + co 7.40E+11 0.0 4.385E+04 ! Analogy with c6h5oj=>c-c5h5 + co, 1994FRA/HER833-840 tncpdj + no2 = tncpd-oj + no 7.83E+11 0.0 1.070E+03 ! Analogy with c6h5+no2, Preidel, M.; Zellner, R, 1989 tncpd-oj = dncpdone + no2 9.80E+31 -6.5 2.122E+04 ! Analogy with c-c5h5o = cypdone+h, Bozzelli and Zhong mech dncpdone = ncpdonej + no2 8.54E+14 0.0 6.147E+04 ! Analogy with tnt, Sum of Tsang's J. Phys. Chem. 90, 5968 (1986) rates at 1200K ncpdonej = c#cc*cncjo 1.98E+11 0.91 3.220E+04 ! Analogy with 1-cyclopentadienyl decomposition, Matheu, Dean, Grenda, ! Green, J. Phys. Chem. A 2003, 107, 8552-8565, see p. 8 ncpdonej + no2 = ncpdoneoj + no 7.83E+11 0.0 1.070E+03 ! Analogy with c6h5+no2, Preidel, M.; Zellner, R, 1989 nvjc*oket = ncpdoneoj 5.00E+12 0.0 1.320E+04 ! Ea for addition based on ch3+c2h4 from ic8_2.mec c#cno2 + o*cjc*c*o = nvjc*oket 6.00E+11 0.07 7.75E+03 ! Analogy with ch3+c2h2 from 1992BAU/COB411-429 hcco + co = o*cjc*c*o 1.51E+11 0.0 4.81E+03 ! Analogy with c2h3+co=c2h3co from 1986TSA/HAM1087. Tsang based his ! estimate on c2h5+co high pressure limit. But c2h3co is a ! resonantly stablized radical and c2h5co is not. c#cc*cjno2 + co = c#cc*cncjo 1.51E+11 0.0 4.81E+03 ! Analogy with c2h3+co=c2h3co from 1986TSA/HAM1087. Tsang based his ! estimate on c2h5+co high pressure limit. But c2h3co is a ! resonantly stablized radical and c2h5co is not. c#cno2 + c2h = c#cc*cjno2 4.50E+13 0.0 0.00E+00 ! Analogy with c2h2+c2h=c#c#c + h from 1994BAU/COB847-1033. ! This should be close to the high pressure rate for recombination. ! Divided by 2 since C2H only adds to the terminal CH group c2h + no2 = c#cno2 2.71E+13 0.0 0.00E+00 ! Analogy with c2h5+no2=c2h5no2 from 1983PAR/GUT1844. The rate was ! measured at 298K, but this is likely the high pressure rate ! constant with little dependence on temperature c2h + no2 = hcco + no 1.28E+13 -0.2 0.00E+00 ! Analogy with no2+ch3=ch3o from 1999GLA/BEN591-602. Carl Melius ! suggested adding this path. ! Rich Yetter's RDX mechanism: ! REACTIONS ! Only one rate constant is specified for each reversible reaction. ! The second rate constant is determined from equilibrium constants. ! The direction of reaction specified was selected as that with the ! smallest uncertainty. Reverse rate constants for many reactions ! are included below. However, these reactions are noted as the duplicate ! of another and are commented out. ! ! CHEMKIN NOTES on reaction input: ! Reversible reaction: A+B=C+D ! Irreversible reaction: A+B=>C+D ! Troe fall-off parameters, Fc=(1-a)exp(-T/T***)+aexp(-T*/T): TROE/a T*** T*/ ! ! Reactions may be found below by searching for the reactants (the larger ! index species is specified first with no spaces between the reactants and ! "+" sign), e.g., H2+M, or by searching for pairs of species' index numbers ! separated by a comma and then a space, e.g., "1, 0" will find the reaction ! H2+M (again the largest index number is specified first). ! ! N REACTIONS ! ! 8.6, 1 ! Davidson&Hanson,IJCK,22,843,1990 n+h2=h+nh 1.60E+14 0.00 2.514E+04 ! 8.6, 1.5 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. n+o2=no+o 6.40E+09 1.00 6.280E+03 ! The reaction above is a duplicate of 9, 3 (b). ! 8.6, 5 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. n+oh=no+h 3.80E+13 0.00 0.000E+00 ! The reaction above is a duplicate of 9, 4 (b). ! 8.6, 5.5 (a) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. n+ho2=nh+o2 1.00E+13 0.00 2.000E+03 ! 8.6, 5.5 (b) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. n+ho2=no+oh 1.00E+13 0.00 2.000E+03 ! 8.6, 8.5 ! Miller & Bowman, Prog. Eng. Comb. Sci., 15, 287, 1989. !N+CO2=NO+CO 1.90E+11 0.00 3.400E+03 ! 8.6, 9 ! Miller & Bowman, Prog. Eng. Comb. Sci., 15, 287, 1989. n+no=n2+o 3.27E+12 0.30 0.000E+00 ! 8.6, 10 (a) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. n+no2=no+no 4.00E+12 0.00 0.000E+00 ! 8.6, 10 (b) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. n+no2=n2o+o 5.00E+12 0.00 0.000E+00 ! 8.6, 10 (c) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. n+no2=n2+o2 1.00E+12 0.00 0.000E+00 ! 8.6, 11 (a) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. n+hno=nh+no 1.00E+13 0.00 2.000E+03 ! 8.6, 11 (b) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. n+hno=n2o+h 5.00E+10 0.50 3.000E+03 ! 8.6, 14 ! Hanson & Salimian, in Combustion Chemistry, Gardiner, ed., ! Springer-Verlag, 1985. n+n2o=n2+no 1.00E+13 0.00 1.987E+04 ! NO REACTIONS ! 9, 0 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 no+m=n+o+m 9.64E+14 0.00 1.484E+05 n2/1.5/ co2/2.5/ ! 9, 1 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !NO+H2=HNO+H 1.39E+13 0.00 5.653E+04 ! The above reaction is a duplicate to 11, 4. ! 9, 3 (a) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 no+o(+m)=no2(+m) 1.30E+15 -0.75 0.000E+00 LOW/4.72E+24 -2.87 1.551E+03/ TROE/0.957 1E-90 8.332E+03/ !Exponential fit to Fc=0.95-0.0001*T ! 9, 3 (b) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !NO+O=O2+N 1.81E+09 0.00 3.875E+04 ! The above reaction is a duplicate of 8.6, 1.5 ! 9, 4 (a) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 no+h(+m)=hno(+m) 1.52E+15 -0.41 0.000E+00 LOW/8.96E+19 -1.32 7.352E+02/ TROE/0.820 1.0E-90 1.0E+90/ ! 9, 4 (b) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !NO+H=N+OH 1.69E+14 0.00 4.880E+04 ! The above reaction is a duplicate of 8.6, 5 ! 9, 5 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 no+oh(+m)=hono(+m) 1.99E+12 -0.05 -7.210E+02 LOW/5.08E+23 -2.51 -6.756E+01/ TROE/0.620 1.0E-90 1.0E+90/ h2o/5.0/ ! 9, 5.5 ! Howard, J. Am. Chem. Soc., 102, 6937, 1980. ho2+no=no2+oh 2.11E12 0.00 -4.790E+02 ! 9, 6 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !NO+CH2O=HNO+HCO 1.02E+13 0.00 4.081E+04 ! The above reaction is a duplicate of 11, 7 ! 9, 7 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 no+hco=hno+co 7.23e+12 0.00 0.000e+00 ! 9, 9 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !NO+NO=N2O+O 3.61E+12 0.00 6.537E+04 ! The above reaction is a duplicate of 14, 3 (b) ! NO2 REACTIONS !10, 0 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !NO2(+M)=NO+O(+M) 7.60E+18 -1.27 7.329E+04 ! LOW/2.50E+28 -3.27 7.480E+04/ ! TROE/0.957 1E-90 8.332E+03/ !Exponential fit to Fc=0.95-0.0001*T ! The above reaction is a duplicate to 9, 3 (a). !10, 1 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !NO2+H2=HONO+H 2.41E+13 0.00 2.881E+04 ! The above reaction is a duplicate of 12, 4 !10, 3 (a) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 no2+o=o2+no 3.91E+12 0.00 -2.380E+02 !10, 3 (b) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 no2+o(+m)=no3(+m) 1.33E+13 0.00 0.000E+00 LOW/1.49E+28 -4.08 2.467E+03/ TROE/0.826 1.0E-90 3.191E+03/ !Exponential fit to Fc=0.79-0.00018*T !10, 4 ! Ko & Fontijn, J. Phys. Chem., 95, 3984, 1991. no2+h=no+oh 1.32E+14 0.00 3.616E+02 !10, 5 (a) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 no2+oh(+m)=hno3(+m) 2.41E+13 0.00 0.000E+00 LOW/6.42E+32 -5.49 2.350E+03/ TROE/0.837 1.0E-90 1.657E+03/ !Exponential fit to Fc=0.725-0.00025*T !10, 5 (b) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !NO2+OH=HO2+NO 1.81E+13 0.00 6.676E+03 ! The above reaction is a duplicate to 9, 5.5. !10, 6 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 ! Small typographical error in A from Tsang and Herron: See Lin no2+ch2o=hono+hco 8.02E+02 2.77 1.373E+04 !10, 7 (a) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 ! Small typographical error in A and n from Tsang and Herron: See Lin no2+hco=co+hono 1.24E+23 -3.29 2.354E+03 !10, 7 (b) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 no2+hco=h+co2+no 8.39E+15 -0.75 1.927E+03 !10, 8 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 no2+co=co2+no 9.03E+13 0.00 3.378E+04 !10, 10 (a) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 no2+no2=no3+no 9.64E+09 0.73 2.092E+04 !10, 10 (b) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 no2+no2=2no+o2 1.63E+12 0.00 2.612E+04 ! NH REACTIONS ! 10.5, 0 ! Mertens,Chang,Hanson,&Bowman,IJCK,21,1049,1989 nh+m=n+h+m 2.65E+14 0.00 7.551E+04 ! In the reaction 10.5, 0, the diluent was Ar. ! 10.5, 1.5 (a) ! Mertens,J.D.,Chang,Hanson,&Bowman,IJCK,23,173,1991 nh+o2=hno+o 3.89E+13 0.00 1.789E+04 ! 23,173,1991. ! 10.5, 1.5 (b) ! Mertens,J.D.,Chang,Hanson,&Bowman,IJCK,23,173,1991 ! 23,173,1991. nh+o2=no+oh 7.60E+10 0.00 1.530E+03 ! 10.5, 3 (a) ! Mertens,Chang,Hanson,&Bowman,IJCK,23,173,1991 nh+o=no+h 5.50E+13 0.00 0.000E+00 ! 10.5, 3 (b) ! Mertens,Chang,Hanson,&Bowman,IJCK,23,173,1991 nh+o=n+oh 3.72E+13 0.00 0.000E+00 ! 10.5, 4 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. !NH+H=N+H2 3.00E+13 0.00 0.000E+00 ! The above reaction is the duplicate of 8.6, 1 ! 10.5, 5 (a) ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. nh+oh=hno+h 2.00E+13 0.00 0.000E+00 ! 10.5, 5 (b) ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. nh+oh=n+h2o 5.00E+11 0.50 2.000E+03 ! 10.5, 8.6 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. nh+n=n2+h 3.00E+13 0.00 0.000E+00 ! 10.5, 9 (a) ! Miller & Melius, 24th Symp. on Comb., 1992. nh+no=n2o+h 2.94E+14 -0.40 0.000E+00 DUP nh+no=n2o+h -2.16E+13 -0.23 0.000E+00 DUP ! The reaction rate for 10.5, 9 (a) is computed as the sum of the above ! two expressions. ! 10.5, 9 (b) ! Miller & Melius, 24th Symp. on Comb., 1992. nh+no=n2+oh 2.16E+13 -0.23 0.000E+00 ! 10.5, 10 (a) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. nh+no2=no+hno 1.00e+11 0.50 4.000e+03 ! 10.5, 10 (b) ! Harrison, Whyte, & Phillips, Chem. Phys. Lett., 129, 349, 1986. nh+no2=n2o+oh 1.00E+13 0.00 0.000E+00 ! 10.5, 10.5 ! Mertens, Chang, Hanson, & Bowman, IJCK, 21, 1049, 1989. nh+nh=n2+h+h 5.10E+13 0.00 0.000E+00 ! NH2 REACTIONS ! 10.6, 1.5 ! Hanson & Salimian, in Combustion Chemistry, Gardiner, ed., ! Springer-Verlag, 1984. nh2+o2=hno+oh 1.78E+12 0.00 1.490E+04 ! 10.6, 3 (a) ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. nh2+o=hno+h 6.63E+14 -0.50 0.000E+00 ! 10.6, 3 (b) ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. nh2+o=nh+oh 6.75E+12 0.00 0.000E+00 ! 10.6, 4 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. nh2+h=nh+h2 6.92E+13 0.00 3.650E+03 ! 10.6, 5 ! Lin, Wang, Lin, Melius, Int. J. Chem. Kinet., 22, 454, 1990. nh2+oh=nh+h2o 4.00E+06 2.00 1.000E+03 ! 10.6, 8.6 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. nh2+n=n2+2h 7.20e+13 0.00 0.000e+00 ! 10.6, 9 (a) ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. nh2+no=nnh+oh 2.80E+13 -0.55 0.000E+00 ! 10.6, 9 (b) ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. nh2+no=n2+h2o 1.30E+16 -1.25 0.000E+00 DUP nh2+no=n2+h2o -2.80e+13 -0.55 0.000e+00 DUP ! 10.6, 9 (c) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. nh2+no=n2o+h2 5.00E+13 0.00 2.464E+04 ! 10.6, 9 (d) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. nh2+no=hno+nh 1.00E+13 0.00 4.000E+04 ! 10.6, 10 ! Miller & Bowman, Int. J. Chem. Kinet., 23, 289, 1991. nh2+no2=n2o+h2o 3.28E+18 -2.20 0.000E+00 ! NH3 REACTIONS ! 10.7, 1 ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. nh3+m=nh2+h+m 2.20E+16 0.00 9.347E+04 ! 10.7, 3 ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. nh3+o=nh2+oh 9.40E+06 1.94 6.460E+03 ! 10.7, 4 ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. nh3+h=nh2+h2 6.40e+05 2.39 1.017e+04 ! 10.7, 5 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. nh3+oh=nh2+h2o 2.04E+06 2.04 5.660E+02 ! 10.7, 5.5 ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. nh3+ho2=nh2+h2o2 3.00E+11 0.00 2.200E+04 ! 10.7, 5.5 ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. nh2+ho2=nh3+o2 1.00E+13 0.00 0.000E+00 ! 10.7, 10.7 ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. nh2+nh2=nh3+nh 5.00E+13 0.00 1.000E+04 ! NNH REACTIONS ! 10.8, 0 ! Diau, Yu, Wagner, Lin, J.Phys. Chem. 98, 4034, 1994. nnh+m=n2+h+m 1.00E+14 0.00 3.000E+03 ! 10.8, 3 ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. nnh+o=n2o+h 1.00E+14 0.00 0.000E+00 ! 10.8, 4 ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. nnh+h=n2+h2 1.00E+14 0.00 0.000E+00 ! 10.8, 5 ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. nnh+oh=n2+h2o 5.00E+13 0.00 0.000E+00 ! 10.8, 9 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. nnh+no=n2+hno 5.00e+13 0.00 0.000e+00 ! 10.8, 10.5 ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. nnh+nh=n2+nh2 5.00E+13 0.00 0.000E+00 ! 10.8, 10.6 ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. nnh+nh2=n2+nh3 5.00E+13 0.00 0.000E+00 ! HNO REACTIONS ! 11, 0 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !HNO(+M)=H+NO(+M) 1.20E+16 -0.43 4.952E+04 ! LOW/6.02E+21 -1.61 5.084E+04/ ! TROE/0.830 1E-90 1E+90/ ! The above reaction is a duplicate to 9, 4 (a) ! 11, 1.5 ! Miller & Bowman, Int. J. Chem. Kinet., 23, 289, 1991. hno+o2=no+ho2 1.00E+13 0.00 2.500E+04 ! 11, 3 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 hno+o=oh+no 1.81E+13 0.00 0.000E+00 ! 11, 4 ! Soto & Page, J. Chem. Phys. 97, 7287, 1992. hno+h=h2+no 1.81E+13 0.00 9.935E+02 ! 11, 5 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 ! Pre-exponential factor divided by 4. hno+oh=h2o+no 1.00E+13 0.00 9.935E+02 ! 11, 7 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 hno+hco=ch2o+no 6.02E+11 0.00 1.987E+03 ! 11, 9 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989 hno+no=n2o+oh 2.00E+12 0.00 2.600E+04 ! 11, 10 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 hno+no2=hono+no 6.02E+11 0.00 1.987E+03 ! 11, 10.6 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989 hno+nh2=no+nh3 2.00E+13 0.00 1.000E+03 ! 11, 11 ! He, & Lin,Int. J. Chem. Kinet. 24, 743, 1992. hno+hno=h2o+n2o 8.51E+08 0.00 3.080E+03 ! HONO REACTIONS ! 12, 0 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !HONO(+M)=OH+NO(+M) 1.20E+19 -1.23 4.969E+04 ! LOW/3.01E+24 -3.80 5.035E+04/ ! TROE/0.620 1E-90 1E+90/ ! The above reaction is a duplicate to 9, 5 ! 12, 3 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 hono+o=oh+no2 1.20E+13 0.00 5.961E+03 ! 12, 4 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 hono+h=h2+no2 1.20E+13 0.00 7.352E+03 ! The above reaction is a duplicate of 10,1 ! 12, 5 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 hono+oh=h2o+no2 1.26E+10 1.00 1.351E+02 ! 12, 7 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !HONO+HCO=CH2O+NO2 1.20E+03 2.37 3.855E+03 ! The above reaction is a duplicate to 10, 6 ! HCN REACTIONS ! 13, 0 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 hcn(+m)=h+cn(+m) 8.30E+17 -0.93 1.238E+05 LOW/3.57E+26 -2.60 1.249E+05/ TROE/0.957 1E-90 8.332E+03/ !Exponential fit to Fc=0.95-0.0001*T ! 13, 3 (a) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !HCN+O=CN+OH 1.99E+08 1.47 7.551E+03 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. hcn+o=cn+oh 2.70E+09 1.58 2.920E+04 ! 13, 3 (b) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !HCN+O=NH+CO 5.42E+08 1.21 7.650E+03 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. hcn+o=nh+co 3.45E+03 2.64 4.980E+03 ! 13, 3 (c) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !HCN+O=NCO+H 2.71E+09 1.58 2.663E+04 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. hcn+o=nco+h 1.38E+04 2.64 4.980E+03 ! 13, 4 (a) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !HCN+H=H2+CN 3.73E+14 0.00 2.485E+04 ! The above reaction is a duplicate of 15, 1 ! 13, 4 (b) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !HCN+H(+M)=H2CN(+M) 3.31E+13 0.00 4.844E+03 ! LOW/1.60E+24 -2.73 7.660E+03/ ! TROE/0.957 1E-90 8.332E+03/ !Exponential fit to Fc=0.95-0.0001*T ! 13, 5 (a) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !HCN+OH=H2O+CN 2.17E+07 1.50 7.723E+03 ! The above reaction is a duplicate of 15, 2 ! Thaxton, Diau, Lin, Lin & Melius, Int. J. Chem. Kinet. 1994. !HCN+OH=H2O+CN 1.45E+13 1.58 1.093E+04 ! Wooldridge, Hanson, & Bowman, Int. J. Chem. Kinet., 1995. hcn+oh=h2o+cn 3.90e+06 1.83 1.029e+04 ! 13, 5 (b) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !HCN+OH=H+HOCN 3.19E+04 2.45 1.212E+04 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989 hcn+oh=h+hocn 5.85E+04 2.4 1.250E+04 ! 13, 5 (c) ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 !HCN+OH=H+HNCO 5.60E-06 4.71 -4.928E+02 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989 hcn+oh=h+hnco 1.98E-03 4.00 1.000E+03 ! 13, 5 (d) ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989 hcn+oh=nh2+co 7.83E-04 4.00 4.000E+03 ! 13, 7 ! Tsang&Herron,J.Phys.Chem.Ref.Data,20,609,1991 ! HCN+HCO=CH2O+CN 2.41E+12 0.00 3.418E+04 ! The above reaction is a duplicate of 15, 6 ! HNC REACTIONS ! 13.5, 0 ! Thaxton, Diau, Lin, Lin & Melius, Int. J. Chem. Kinet. 1994. ! Needs to be adjusted for pressure. hcn=hnc 2.06E+14 -1.11 4.371E+04 !HCN=HNC 5.13E+21 -3.49 4.571E+04 ! 13.5, 3 ! Thaxton, Diau, Lin, Lin & Melius, Int. J. Chem. Kinet. 1994. hnc+o=nh+co 2.89E+12 0.00 0.000E+00 ! 13.5, 3 ! Thaxton, Diau, Lin, Lin & Melius, Int. J. Chem. Kinet. 1994. hnc+o=h+nco 1.60E+01 3.08 -2.240E+02 ! 13.5, 5 ! Thaxton, Diau, Lin, Lin & Melius, Int. J. Chem. Kinet. 1994. hnc+oh=hnco+h 2.80E+13 0.00 3.700E+03 ! 13.5, 5 ! Thaxton, Diau, Lin, Lin & Melius, Int. J. Chem. Kinet. 1994. hnc+oh=cn+h2o 1.50E+12 0.00 7.680E+03 ! 13.5, 10 ! Thaxton, Diau, Lin, Lin & Melius, Int. J. Chem. Kinet. 1994. hnc+no2=hnco+no 1.00E+12 0.00 3.200E+04 ! 13.5, 15 ! Thaxton, Diau, Lin, Lin & Melius, Int. J. Chem. Kinet. 1994. hnc+cn=c2n2+h 1.00E+13 0.00 0.000E+00 ! N2O REACTIONS ! 14, 0 ! Allen, Yetter, Dryer, Int. J. Chem. Kinet., 1995. n2o(+m)=n2+o(+m) 7.91E+10 0.00 5.602E+04 LOW/9.13E+14 0.00 5.769E+04/ h2o/7.5/ no/2/ co/2/ co2/3/ hcn/3/ ! 14, 3 (a) ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. n2o+o=o2+n2 1.00E14 0.00 2.800E+04 ! 14, 3 (b) ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. n2o+o=2no 1.00E14 0.00 2.800E+04 ! 14, 4 ! Marshall, Ko, & Fontijn, J. Phys. Chem. 93, 1922, 1989. n2o+h=n2+oh 2.53E+10 0.00 4.550E+03 DUP n2o+h=n2+oh 2.23E+14 0.00 1.675E+04 DUP ! The reaction rate chosen for 14,4 is a bi-exponential. This ref, ! not included in the review by Tsang and Herron, was chosen ! over Tsang and Herron because extrapolation to high temperatures is nearly ! in agreement with that of Hidaka et al. (see Tsang and Herron). ! 14, 5 ! Glarborg, Johnsson, Dam-Johansen, Combust. Flame 99, 23, 1994. n2o+oh=ho2+n2 2.00E+12 0.00 4.000E+04 ! 14, 8 ! Loirat, Caralp, & Destrian, J. Phys. Chem., 87, 2, 1983. ! Activation energy has high uncertainty. n2o+co=n2+co2 5.01E+13 0.00 4.400E+04 !N2O+CO=N2+CO2 3.19E+11 0.00 2.033E+04 ! 14, 9 ! Hanson & Salimian, in Combustion Chemistry, Gardiner, ed., ! Springer-Verlag, 1985. !N2O+NO=NO2+N2 1.00E+14 0.00 5.000E+04 ! CN REACTIONS ! 15, 0 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !CN+M=C+N+M 3.79E+14 0.00 1.411E+05 ! Carbon needs to be added to the species list above for this reaction ! 15, 1 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 GLARBORG !CN+H2=H+HCN 3.61E+08 1.55 3.000E+03 ! Wooldridge, Hanson, & Bowman, Int. J. Chem. Kinet., 1995. cn+h2=h+hcn 5.50E+02 3.18 -2.230E+02 ! 15, 1.5 ! Durant and Tully, GLARBORG cn+o2=nco+o 7.50E+12 0.00 -3.890E+02 ! 15, 2 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !CN+H2O=OH+HCN 7.83E+12 0.00 7.461E+03 ! The reaction above is a duplicate to 13, 5 (a). ! 15, 3 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !CN+O=CO+N 2.05E+13 0.00 4.170E+02 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. cn+o=co+n 1.80e+13 0.00 0.000e+00 ! 15, 4 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !CN+H(+M)=HCN(+M) 1.80E+15 -0.50 0.000E+00 ! LOW/8.71E+23 -2.20 1.127E+03/ ! TROE/0.957 1E-90 8.332E+03/ !Exponential fit to Fc=0.95-0.0001*T ! The reaction above ia a duplicate to 13, 0 ! 15, 5 (a) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !CN+OH=HCN+O 6.02E+12 0.00 0.000E+00 ! The reaction above is a duplicate to 13, 3 (a) ! 15, 5 (b) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 cn+oh=nco+h 4.22E+13 0.00 0.000E+00 ! 15, 5 (c) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 ! cn+oh=nh+co 0.00E+00 0.00 0.000E+00 ! 15, 5 (d) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 ! cn+oh=hnco 0.00E+00 0.00 0.000E+00 ! 15, 6 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 cn+ch2o=hcn+hco 4.22E+13 0.00 0.000E+00 ! The reaction above is a duplicate to 13, 7 ! 15, 7 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 cn+hco=hcn+co 6.02E+13 0.00 0.000E+00 ! 15, 8.5 ! Wang, Yang, Lin, & Melius, Int. J. Chem. Kinet., 23, 151, 1991. cn+co2=co+nco 3.67E6 2.16 2.690E+04 ! 15, 9 (a) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !CN+NO(+M)=ONCN(+M) 3.98E+13 0.00 0.000E+00 ! LOW/1.56E+36 -6.20 4.878E+03/ ! TROE/0.650 1E-90 1E+90/ ! The species ONCN needs to be added to the thermodynamic data base ! 15, 9 (b) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 cn+no=nco+n 9.64E+13 0.00 4.212E+04 ! 15, 10 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !CN+NO2=NCO+NO 2.41E+13 0.00 3.696E+02 ! Wooldridge, Hanson, & Bowman, Int. J. Chem. Kinet., 1995. cn+no2=nco+no 1.59E+13 0.00 -1.133E+03 ! 15, 11 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 cn+hno=hcn+no 1.81E+13 0.00 0.000E+00 ! 15, 12 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 cn+hono=hcn+no2 1.20E+13 0.00 0.000E+00 ! 15, 13 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !CN+HCN=H+C2N2 1.51E+07 1.71 1.530E+03 ! Wooldridge, Hanson, & Bowman, Int. J. Chem. Kinet., 1995. cn+hcn=h+c2n2 1.21E+07 1.71 1.530E+03 ! 15, 14 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 cn+n2o=ncn+no 3.85E+03 2.60 3.696E+03 ! 15, 15 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 cn+cn(+m)=c2n2(+m) 5.66e+12 0.00 0.000e+00 LOW/3.42E+25 -2.61 0.000E+00/ TROE/0.500 1E-90 1E+90/ ! C2N2 REACTIONS ! 15.5, 3 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. c2n2+o=nco+cn 4.57E+12 0.00 8.880E+03 ! 15.5, 5 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. c2n2+oh=hocn+cn 1.86E+11 0.00 2.900E+03 ! NCN REACTIONS ! 15.6, 1.5 ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. ncn+o2=no+nco 1.00E+14 0.00 0.000E+00 ! 15.6, 3 ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. ncn+o=cn+no 1.00E+14 0.00 0.000E+00 ! 15.6, 4 ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. ncn+h=hcn+n 1.00E+14 0.00 0.000E+00 ! 15.6, 5 ! Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. ncn+oh=hcn+no 5.00E+13 0.00 0.000E+00 ! NCO REACTIONS ! 16, 0 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !NCO+M=N+CO+M 1.14E+23 -1.95 5.993E+04 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. nco+m=n+co+m 3.10E+16 -0.50 4.830E+04 n2/1.5/ ! 16, 1 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !NCO+H2=HNCO+H 2.07E+06 2.00 6.020E+03 ! Glarborg et al., Combust. Flame, 1994. Miller and Melius, 1992. nco+h2=hnco+h 7.60E+02 3.00 4.000E+03 ! 16, 1.5 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. !NCO+O2=NO+CO2 2.00E+12 0.00 2.000E+04 ! 16, 2 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !NCO+H2O=HNCO+OH 2.35E+05 2.17 6.052E+03 ! The above reaction is a duplicate of 17, 5 ! 16, 3 (a) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !NCO+O=CO+NO 4.52E+13 0.00 0.000E+00 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. nco+o=co+no 2.00E+13 0.00 0.000E+00 ! 16, 3 (b) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !NCO+O=CN+O2 8.43E+17 -1.43 6.956E+03 ! 16, 4 (a) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 nco+h=nh+co 5.36E+13 0.00 0.000E+00 ! 16, 4 (b) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !NCO+H=HNCO 0.00E+00 0.00 0.000E+00 ! 16, 4 (c) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !NCO+H=O+HCN 6.63E+10 0.90 5.808E+03 ! The above reaction is a duplicate to 13, 3 (c) ! 16, 5 (a) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !NCO+OH=HNCO+O 7.83E+04 2.27 -9.875E+02 ! The above reaction is a duplicate of 17, 3 (b) ! 16, 5 (b) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !NCO+OH+(M)=HONCO(+M) 1.02E+13 0.00 0.000E+00 ! LOW/6.35E+35 -5.96 3.546E+03/ ! TROE/0.500 1E-90 1E+90/ ! The species HONCO needs to be added to the thermodynamic data base ! 16, 5 (c) ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. nco+oh=no+co+h 1.00E+13 0.00 0.000E+00 ! 16, 5 (d) ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. nco+oh=no+hco 5.00E+12 0.00 1.500E+04 ! 16, 6 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 nco+ch2o=hnco+hco 6.02E+12 0.00 0.000E+00 ! 16, 7 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 nco+hco=hnco+co 3.61E+13 0.00 0.000E+00 ! 16, 8.6 ! Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. !NCO+N=N2+CO 2.0E+13 0.00 0.000E+00 ! 16, 9 (a) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !NCO+NO=N2O+CO 3.38E+12 0.00 -3.895E+02 ! GLARBORG nco+no=n2o+co 6.20E+17 -1.73 7.630E+02 ! 16, 9 (b) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !NCO+NO=CO2+N2 4.69E+12 0.00 -3.895E+02 ! Glarborg et al., Combust. Flame, 1994, Hershberger, 1993, Mertens et al., 1992. nco+no=co2+n2 7.80E+17 -1.73 7.630E+02 ! 16, 9 (c) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !NCO+NO=CO+N2+O 2.45E+12 0.00 -3.895E+02 !NCO+NO=N2+CO+O 4.50E+17 -1.73 7.630E+02 ! 16, 10 (a) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 nco+no2=co+2no 1.39E+13 0.00 0.000E+00 ! 16, 10 (b) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 nco+no2=co2+n2o 4.17E+12 0.00 0.000E+00 ! 16, 11 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 nco+hno=hnco+no 1.81E+13 0.00 0.000E+00 ! 16, 12 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 nco+hono=hnco+no2 3.61E+12 0.00 0.000E+00 ! 16, 13 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !NCO+HCN=HNCO+CN 1.20E+13 0.00 8.854E+03 ! The above reaction is a duplicate to 17,15 ! 16, 14 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 nco+n2o=n2+no+co 9.03E+13 0.00 2.782E+04 ! The above reaction rate is an upper limit ! 16, 15 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 nco+cn=ncn+co 1.81E+13 0.00 0.000E+00 ! 16, 16 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !NCO+NCO=N2+2CO 1.81E+13 0.00 0.000E+00 ! Thaxton, Diau, Lin, Lin & Melius, Int. J. Chem. Kinet. 1994. nco+nco=n2+2co 1.00E+13 0.00 0.000E+00 ! CNO REACTIONS ! 16.5, 3 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. cno+o=co+no 1.00E+13 0.00 0.000E+00 ! 16.5, 10 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. cno+no2=co+2no 1.00E+13 0.00 0.000E+00 ! 16.5, 14 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. cno+n2o=n2+co+no 1.00e+12 0.00 1.500e+04 ! HNCO REACTIONS ! 17, 0 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 hnco(+m)=nh+co(+m) 6.00E+13 0.00 9.980E+04 LOW/2.17E+28 -3.10 1.019E+05/ TROE/0.938 1E-90 3.304E+03/ !Exponential fit to Fc=0.9-0.0002*T ! 17, 1.5 ! Glarborg et al., Combust. Flame, 1994. hnco+o2=hno+co2 1.00E+12 0.00 3.500E+04 ! 17, 3 (a) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 hnco+o=co2+nh 9.64E+07 1.41 8.524E+03 ! 17, 3 (b) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !HNCO+O=OH+NCO 2.23E+06 2.11 1.143E+04 ! The above reaction is a duplicate to 16, 5(a) ! He, Liu, Lin, & Melius, Int. J. Chem. Kinet., 25, 845, 1993. hnco+o=oh+nco 6.67E-04 4.55 1.780E+03 ! 17, 3 (c) ! He, Liu, Lin, & Melius, Int. J. Chem. Kinet., 25, 845, 1993. hnco+o=hno+co 1.58E+08 1.57 4.430E+04 ! 17, 4 (a) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !HNCO+H=NH2+CO 3.01E+13 0.00 4.570E+03 ! Glarborg et al., Combust. Flame, 1994, Miller & Melius, 1992. hnco+h=nh2+co 2.20E+07 1.70 3.800E+03 ! 17, 4 (b) ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !HNCO+H=H2+NCO 2.89E+07 1.81 1.656E+04 ! The above reaction is a duplicate to 16, 1 ! 17, 5 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 hnco+oh=h2o+nco 6.38E+05 2.00 2.563E+03 ! The above reaction is a duplicate to 16, 2 ! 17, 5.5 ! Miller & Bowman hnco+ho2=nco+h2o2 3.00E+11 0.00 2.900E+04 ! 17, 7 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !HNCO+HCO=NCO+CH2O 3.01E+12 0.00 2.603E+04 ! The above reaction is a duplicate to 16, 6 ! 17, 10.5 ! Miller & Bowman, Int. J. Chem. Kinet., 23, 289, 1991. hnco+nh=nh2+nco 3.00E+13 0.00 2.370E+04 ! 17, 10.6 ! Miller & Bowman, Int. J. Chem. Kinet., 23, 289, 1991. hnco+nh2=nh3+nco 5.00E+12 0.00 6.200E+03 ! 17, 15 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 hnco+cn=hcn+nco 1.51E+13 0.00 0.000E+00 ! The above reaction is a duplicate to 16, 13 ! 17, 17 ! Tsang,J.Phys.Chem.Ref.Data,21,753,1992 !HNCO+HNCO=CO2+HNCNH 6.63E+10 0.00 4.220E+04 ! HCNO REACTIONS ! 17.6, 3 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. hcno+o=hco+no 1.00E+12 0.00 9.000E+03 ! 17.6, 5 (a) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. hcno+oh=hco+hno 1.00E+13 0.00 5.000E+03 ! 17.6, 5 (b) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. hcno+oh=cno+h2o 1.00E+12 0.00 2.000E+03 ! 17.6, 15 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. hcno+cn=hcn+cno 1.00E+12 0.00 2.000E+03 ! HOCN REACTIONS ! ! 17.5, 3 ! Glarborg and Miller, Combust. Flame, 1994. hocn+o=nco+oh 1.50E+04 2.64 4.000E+03 ! 17.5, 4 ! Glarborg and Miller, Combust. Flame, 1994. hocn+h=hnco+h 2.00E+07 2.00 2.000E+03 ! ! 17.5, 5 ! Glarborg and Miller, Combust. Flame, 1994. hocn+oh=nco+h2o 6.40e+05 2.00 2.560e+03 ! ! H2CN REACTIONS ! ! 20, 0 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. !H2CN+M=HCN+H+M 1.00E+16 0.00 3.000E+04 h2cn+m=hcn+h+m 5.30E+16 0.00 2.900E+04 ! The above reaction is a duplicate to 13, 4 (b) ! ! 20, 6 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. ! Pre-exponential factor decreased by 10 relative to Melius. h2cn+ch2o=h2cnh+hco 1.00E+11 0.00 1.760E+04 !H2CN+CH2O=H2CNH+HCO 1.00E+12 0.00 1.760E+04 ! 20, 9 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. ! Pre-exponential factor decreased by 10 relative to Melius. h2cn+no=hcn+hno 1.00E+11 0.00 6.600E+03 !H2CN+NO=HCN+HNO 1.00E+12 0.00 6.600E+03 ! 20, 10 (a) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. ! Pre-exponential factor decreased by 10 relative to Melius. h2cn+no2=hcn+hono 1.00E+11 0.00 1.000E+03 !H2CN+NO2=HCN+HONO 1.00E+12 0.00 4.600E+03 ! 20, 10 (b) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. ! Pre-exponential factor decreased by 10 relative to Melius. h2cn+no2=h2cno+no 1.00E+11 0.00 3.000E+03 !H2CN+NO2=H2CNO+NO 1.00E+12 0.00 6.600E+03 ! 20, 11 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. ! Pre-exponential factor decreased by 10 relative to Melius. h2cn+hno=h2cnh+no 1.00E+11 0.00 7.600E+03 !H2CN+HNO=H2CNH+NO 1.00E+12 0.00 7.600E+03 ! 20, 12 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. ! Pre-exponential factor decreased by 10 relative to Melius. h2cn+hono=h2cnh+no2 1.00E+11 0.00 1.200E+04 !H2CN+HONO=H2CNH+NO2 1.00E+12 0.00 1.560E+04 ! H2CNH REACTION ! 21, 5 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. h2cnh+oh=h2cn+h2o 1.00E+13 0.00 0.000E+00 ! 21, 15 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. h2cnh+cn=h2cn+hcn 1.00E+13 0.00 0.000E+00 ! H2CNO REACTIONS ! 21.5, 0 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. h2cno+m=hcno+h+m 1.00E+16 0.00 5.000E+04 ! 21.5, 5 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. h2cno+oh=hcno+h2o 1.00E+13 0.00 0.000E+00 ! 21.5, 9 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. h2cno+no=hcno+hno 1.00E+12 0.00 2.500E+04 ! 21.5, 10 (a) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. h2cno+no2=hcno+hono 1.00E+12 0.00 2.000E+03 ! 21.5, 10 (b) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. h2cno+no2=ch2o+no+no 1.00E+12 0.00 0.000E+00 ! 21.5, 11 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. h2cno+hno=h2cn+hono 1.00E+12 0.00 2.000E+03 ! H2CNNO REACTIONS ! 21.6, 0 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. h2cnno(+m)=h2cn+no(+m) 1.00E+16 0.00 2.000E+03 LOW/7.69E+16 0.00 1.500E+04/ ! H2CNNO2 REACTIONS ! 22, 0 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. h2cnno2(+m)=h2cn+no2(+m) 1.00E+16 0.00 3.100E+04 LOW/7.69E+16 0.00 2.600E+04/ ! 22, 2 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. h2cnno2+h2o=ch2o+n2o+h2o 4.00E+11 0.00 2.000E+03 !increased by a factor of 4.0 !Note that this process will be strongly affected by the presence of ! water in the condensed phase decomposition products. ! 22, 4 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. h2cnno2+h=h2cn+hono 1.00E+12 0.00 5.000E+03 ! 22, 5 (a) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. h2cnno2+oh=hcn+no2+h2o 1.00E+13 0.00 3.000E+03 ! 22, 5 (b) ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. h2cnno2+oh=ch2o+n2o+oh 1.00E+13 0.00 0.000E+00 ! RDX REACTIONS ! 23, 0 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. rdx(+m)=rdxr+no2(+m) 2.00E+16 0.00 4.500E+04 LOW/1.57E+17 0.00 2.800E+04/ ! 23, 4 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. rdx+h=rdxr+hono 1.00E+13 0.00 5.000E+03 ! 23, 5 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. ! Chemkin-II does not accept more than three species ! H2COHNNO2 is a DUMMY species. rdx+oh=>2h2cnno2+h2cohnno2 1.0e13 0.00 5.000e+03 h2cohnno2=>hcn+no2+h2o 1.0e16 0.00 0.000e+00 ! For those who do not know how to modify chemikin II use ! the above two reactions instead of the following reaction. !RDX+OH=2H2CNNO2+HCN+NO2+H2O 1.0E13 0.00 5.000E+03 ! 23.5, 0 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. !RDXR(+M)=>RDXRO(+M) 1.00E+16 0.00 2.300E+04 ! LOW/7.69E+16 0.00 1.800E+04/ ! 23.6, 0 ! Melius, in Chemistry and Physics of Energetic Materials, ! Bulusi, ed., Kluwer Academic, p 51, 1990. rdxr(+m)=2h2cnno2+h2cn(+m) 1.00E+16 0.00 2.300E+04 LOW/7.69E+16 0.00 1.800E+04/ ! In the above reaction, RDXRO was replaced by RDXR ! and the former reaction was eliminated. Additional ! reactions are needed for RDXR. ! THIS IS THE END OF THE PROPELLANT COMBUSTION REACTION MECHANISM end