!-----------------------------------------------------------------------------! ELEMENTS C H N O AR HE END !-----------------------------------------------------------------------------! SPECIES H H2 O O2 OH OH* H2O N2 HO2 H2O2 AR CO CO2 CH2O HCO HO2CHO HCOH O2CHO HOCHO OCHO HOCH2O2H HOCH2O2 OCH2O2H HOCH2O CH3OH CH2OH CH3O CH3O2H CH3O2 CH4 CH3 CH2 CH2(S) C CH CH* C2H6 C2H5 C2H4 C2H3 C2H2 C2H CH3CHO C2H3OH C2H2OH CH3CO CH2CHO O2CH2CHO HO2CH2CO CH2CO HCCO HCCOH CH3CO3H CH3CO3 CH3CO2 C2H5OH C2H5O PC2H4OH SC2H4OH O2C2H4OH C2H5O2H C2H5O2 C2H4O2H C2H4O1-2 C2H3O1-2 CH3COCH3 CH3COCH2 CH3COCH2O2 C3KET21 C2H3CHO C2H3CO C2H5CHO C2H5CO CH3OCH3 CH3OCH2 CH3OCH2O2 CH2OCH2O2H CH3OCH2O2H CH3OCH2O O2CH2OCH2O2H HO2CH2OCHO OCH2OCHO HOCH2OCO CH3OCHO CH3OCO CH2OCHO HE C3H8 IC3H7 NC3H7 C3H6 C3H5-A C3H5-S C3H5-T C3H4-P C3H4-A C3H3 C3H5O C3H6OOH1-2 C3H6OOH1-3 C3H6OOH2-1 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H6OOH2-2 NC3H7O2H IC3H7O2H NC3H7O2 IC3H7O2 NC3H7O IC3H7O C3H6O1-2 C3H6O1-3 C3KET12 C3KET13 C3H51-2,3OOH C3H52-1,3OOH C3H6OH HOC3H6O2 CH3CHCO AC3H5OOH C2H3OOH CC3H4 H2CC C4H10 C4H8-1 C4H8-2 PC4H9 SC4H9 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H72-2 C4H6 PC4H9O2H SC4H9O2H PC4H9O2 SC4H9O2 PC4H9O SC4H9O C4H7O C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 PC4H8OH SC4H8OH C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-1 C4H8OOH1-2 C4H8OOH1-3 C4H8OOH1-4 C4H8OOH2-1 C4H8OOH2-2 C4H8OOH2-3 C4H8OOH2-4 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 C2H5COCH3 C2H5COCH2 CH2CH2COCH3 CH3CHCOCH3 C2H3COCH3 CH3CHOOCOCH3 CH2CHOOHCOCH3 NC3H7CHO NC3H7CO C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C2H5CHCO SC3H5CHO SC3H5CO CH2CH2CHO IC4H10 IC4H9 TC4H9 IC4H8 IC4H7 TC4H9O2 IC4H9O2 TC4H8O2H-I IC4H8O2H-I IC4H8O2H-T IC4H8O CC4H8O IC4H9O TC4H9O IC4H9O2H TC4H9O2H IC4H7O IC4H8OH IO2C4H8OH IC3H7CHO TC3H6CHO IC3H7CO IC3H6CHO TC4H8OOH-IO2 IC4H8OOH-IO2 IC4H8OOH-TO2 IC4KETII IC4KETIT IC4H7OH IC4H6OH IC3H5CHO IC3H5CO TC3H6OCHO IC3H6CO IC4H7OOH TC3H6OHCHO TC3H6OH IC3H5OH TC3H6O2CHO TC3H6O2HCO IC3H5O2HCHO CH2CCH2OH TC4H8CHO O2C4H8CHO O2HC4H8CO C3H5OH TIC4H7Q2-I IIC4H7Q2-T IIC4H7Q2-I CH2O2H C4H4 C4H3-I C4H3-N C4H612 C4H2 C4H5-I C4H5-N CH3CHCHCO CH2CHCHCHO C4H6O25 C2H3CHOCH2 C4H5-2 C4H6-2 C4H6O23 CH3CHCHCHO C4H4O H2C4O ! METHYLPROPANOATE SPECIES MP MP3J MP2J MPMJ MP2D MP2D3J MP2D2J MP2DMJ MP2OH3J MP2OH3OO MP3*O MP3J*O PAOJ ME2J ! MethylPropanoate Low Temperature MPMO2 MP2O2 MP3O2 MP3O MP2O MPMO MP3OOH MP2OOH MPMOOH MPMOOH2J MPMOOH3J MP2OOHMJ MP2OOH3J MP3OOHMJ MP3OOH2J MPOM-2 MPOM-3 MPO2-3 MPM*O2J MPM*O3J MP2*OMJ MP2*O3J MP3*OMJ MP3*O2J MPMOOH2O2 MPMOOH3O2 MP2OOHMO2 MP2OOH3O2 MP3OOHMO2 MP3OOH2O2 MPKETM2 MPKETM3 MPKET2M MPKET23 MPKET3M MPKET32 MPKETM2O MPKETM3O MPKET2MO MPKET23O MPKET3MO MPKET32O ME2*O CHOCO2J MEM*O2J PAOJ2*O ME2J*O PAOJ3*O CH3COCO CHOCH2CO CHOCHCO END !-------------------------------------------------------------------------------! REACTIONS !REF:2 parameter fit to hong et al.proc. of the comb. inst. 33 (2011) 309?16 H+O2<=>O+OH 1.040E+014 0.000 15286.0 !REF:sutherland et al., 21st symposium, p. 929 (1986) O+H2<=>H+OH 5.080E+004 2.670 6292.0 !REF:Lam et al. Submitted IJCK OH+H2<=>H+H2O 4.380E+013 0.000 6990.0 !REF:sutherland et al., 23rd symposium, p. 51 (1990) O+H2O<=>OH+OH 2.970E+006 2.020 13400.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) H2+M<=>H+H+M 4.577E+019 -1.400 104400.0 H2/ 2.50/ H2O/ 12.00/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.83/ CH4/ 2.00/ C2H6/ 3.00/ O+O+M<=>O2+M 6.165E+015 -0.500 0.0 H2/ 2.50/ H2O/ 12.00/ AR/ 0.83/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.83/ CH4/ 2.00/ C2H6/ 3.00/ O+H+M<=>OH+M 4.714E+018 -1.000 0.0 H2/ 2.50/ H2O/ 12.00/ AR/ 0.75/ CO/ 1.50/ CO2/ 2.00/ HE/ 0.75/ CH4/ 2.00/ C2H6/ 3.00/ !REF: li ijck 36: 566?75, 2004 !REF:optimised to fit H2 and CH4 flames data H+OH+M<=>H2O+M 3.500E+022 -2.000 0.0 !REF:efficiencies from GRI 3.0 H2/ 0.73/ H2O/ 3.65/ CH4/ 2.00/ C2H6/ 3.00/ AR/ 0.38/ !REF:fernandes pccp 2008 H+O2(+M)<=>HO2(+M) 4.650E+012 0.440 0.0 LOW/ 1.737E+019 -1.230 0.0/ TROE/ 6.700E-001 1.000E-030 1.000E+030 1.000E+030/ H2/ 1.30/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.00/ H2O/ 10.00/ AR/ 0.00/ CH4/ 2.00/ C2H6/ 3.00/ H+O2(+AR)<=>HO2(+AR) 4.650E+012 0.440 0.0 !REF: bates et al. pccp 3 (2001) 2337-2342 LOW/ 6.810E+018 -1.200 0.0/ TROE/ 7.000E-001 1.000E-030 1.000E+030 1.000E+030/ !REF:LPL * 1.5 AK H+O2(+HE)<=>HO2(+HE) 4.650E+012 0.440 0.0 LOW/ 9.192E+018 -1.200 0.0/ TROE/ 5.900E-001 1.000E-030 1.000E+030 1.000E+030/ HO2+H<=>OH+OH 7.079E+013 0.000 295.0 !REF:michael sutherland 2000 H2+O2<=>H+HO2 5.176E+005 2.433 53502.0 !REF:baulch et al., j. phys. chem. ref data, 21:411 (1992) HO2+O<=>OH+O2 3.250E+013 0.000 0.0 !REF:keyser, j. phys. chem. 92:1193 (1988) reduced by 15% HO2+OH<=>H2O+O2 2.456E+013 0.000 -497.0 !REF:Hippler et al. j.chem.phys 93 1755-1760 (1990) HO2+HO2<=>H2O2+O2 1.300E+011 0.000 -1630.0 DUP !REF:reduced by 13% HO2+HO2<=>H2O2+O2 3.658E+014 0.000 12000.0 DUP !REF:troe, combust. flame, 158:594-601 (2011) !REF:rate constant is for n2 H2O2(+H2O)<=>OH+OH(+H2O) 2.000E+012 0.900 48749.0 LOW/ 1.865E+025 -2.300 48749.0/ TROE/ 5.100E-001 1.000E-030 1.000E+030/ H2O2(+M)<=>OH+OH(+M) 2.000E+012 0.900 48749.0 LOW/ 2.490E+024 -2.300 48749.0/ TROE/ 4.300E-001 1.000E-030 1.000E+030/ H2O/ 0.00/ CO2/ 1.60/ N2/ 1.50/ O2/ 1.20/ HE/ 0.65/ H2O2/ 7.70/ !REF:efficiencies for h2 and co taken from li et al., int. j. chem. kinet. 36:566-575 (2004) H2/ 3.70/ CO/ 2.80/ !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) H2O2+H<=>H2O+OH 2.410E+013 0.000 3970.0 !REF: ellingson j. phys. chem. (2007) 111, (51), 13554-13566 H2O2+H<=>H2+HO2 2.150E+010 1.000 6000.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) H2O2+O<=>OH+HO2 9.550E+006 2.000 3970.0 !REF: hong et al. j. phys. chem. a 114 (2010) 5718-5727 H2O2+OH<=>H2O+HO2 1.740E+012 0.000 318.0 DUP H2O2+OH<=>H2O+HO2 7.590E+013 0.000 7269.0 DUP !REF:meuller 99 * 0.76 CO+O(+M)<=>CO2(+M) 1.362E+010 0.000 2384.0 LOW/ 1.173E+024 -2.790 4191.0/ H2/ 2.00/ H2O/ 12.00/ CO/ 1.75/ CO2/ 3.60/ AR/ 0.70/ HE/ 0.70/ !REF:86tsa/ ham * 0.44 CO+O2<=>CO2+O 1.119E+012 0.000 47700.0 !REF: joshi and wang ijck (2006), 38, (1), 57-73. CO+OH<=>CO2+H 7.015E+004 2.053 -355.7 DUP CO+OH<=>CO2+H 5.757E+012 -0.664 331.8 DUP !REF:you et al. j. phys. chem. a 2007, 111, 4031-4042 CO+HO2<=>CO2+OH 1.570E+005 2.180 17940.0 !REF:li et al. ijck 2007 *1.2 HCO+M<=>H+CO+M 5.700E+011 0.660 14870.0 H2/ 2.00/ H2O/ 12.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ !REF:timonen et al., jpc, 92:651 (1988) HCO+O2<=>CO+HO2 7.580E+012 0.000 410.0 HCO+H<=>CO+H2 7.340E+013 0.000 0.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) HCO+O<=>CO+OH 3.020E+013 0.000 0.0 HCO+O<=>CO2+H 3.000E+013 0.000 0.0 !REF:timonen et al., jpc, 92:651 (1988) HCO+OH<=>CO+H2O 1.020E+014 0.000 0.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) HCO+HO2=>CO2+H+OH 3.000E+013 0.000 0.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) HCO+HCO=>H2+CO+CO 3.000E+012 0.000 0.0 !REF:Mulenko, S.A. Rev. Roum. Phys. 32, 173 (1987) HCO+CH3<=>CH4+CO 2.650E+013 0.000 0.0 !REF:N. K. Srinivasan et al.,J. Phys. Chem. A 109, 7902-7914 (2005) CH2O+O2<=>HCO+HO2 8.070E+015 0.000 53420.0 !REF: HCO+O2<=>O2CHO 1.200E+011 0.000 -1100.0 !REF:analogy with ch3o2+ch2o Tsang/ Hampson 1986 CH2O+O2CHO<=>HCO+HO2CHO 1.990E+012 0.000 11660.0 !REF:wkm estimate OCHO+OH<=>HO2CHO 2.000E+013 0.000 0.0 !REF: H+CO2<=>OCHO 7.500E+013 0.000 29000.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) HCO+HCO<=>CH2O+CO 1.800E+013 0.000 0.0 !REF:oh* kathrotia et al. comb & flame 2010 H+O+M<=>M+OH* 1.500E+013 0.000 5975.0 H2/ 1.00/ H2O/ 6.50/ O2/ 0.40/ N2/ 0.40/ AR/ 0.35/ OH*+H2O<=>OH+H2O 5.930E+012 0.500 -860.0 OH*+H2<=>OH+H2 2.950E+012 0.500 -444.0 OH*+N2<=>OH+N2 1.080E+011 0.500 -1242.0 OH*+OH<=>OH+OH 6.010E+012 0.500 -764.0 OH*+H<=>OH+H 1.310E+012 0.500 -167.0 OH*+AR<=>OH+AR 1.690E+012 0.000 4135.0 OH*<=>OH 1.450E+006 0.000 0.0 OH*+O2<=>OH+O2 2.100E+012 0.500 -478.0 OH*+CO2<=>OH+CO2 2.750E+012 0.500 -968.0 OH*+CO<=>OH+CO 3.230E+012 0.500 -787.0 OH*+CH4<=>OH+CH4 3.360E+012 0.500 -635.0 CH+O2<=>CO+OH* 4.040E+013 0.000 0.0 C2H+O<=>CO+CH* 6.200E+012 0.000 0.0 C+H+M<=>CH*+M 6.000E+014 0.000 6940.0 !REF:devriendt, van look, ceursters, and peeters, chem phys lett. 261 (1996) 450, c2h+o2 C2H+O2<=>CO2+CH* 2.170E+010 0.000 0.0 !REF:hwang, gardiner, frenklach, hidaka, comb. fl. 67, 65-75 (1987) ch*+m<=>ch+m CH*+AR<=>CH+AR 4.000E+011 0.500 0.0 CH*+H2O<=>CH+H2O 5.300E+013 0.000 0.0 CH*+CO<=>CH+CO 2.440E+012 0.500 0.0 CH*+CO2<=>CH+CO2 2.410E-001 4.300 -1694.0 CH*+O2<=>CH+O2 2.480E+006 2.140 -1720.0 CH*+H2<=>CH+H2 1.470E+014 0.000 1361.0 CH*+CH4<=>CH+CH4 1.730E+013 0.000 167.0 CH*<=>CH 1.860E+006 0.000 0.0 CH*+N2<=>CH+N2 3.030E+002 3.400 -381.0 !REF:laskin et al. ijck 32 589-614 2000 HCO+H(+M)<=>CH2O(+M) 1.090E+012 0.480 -260.0 LOW/ 1.350E+024 -2.570 1425.0/ TROE/ 7.824E-001 2.710E+002 2.755E+003 6.570E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CO+H2(+M)<=>CH2O(+M) 4.300E+007 1.500 79600.0 LOW/ 5.070E+027 -3.420 84348.0/ TROE/ 9.320E-001 1.970E+002 1.540E+003 1.030E+004/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !REF:v. vasudevan et al. ijck. 37: 98--109 (2005). CH2O+OH<=>HCO+H2O 7.820E+007 1.630 -1055.0 !REF:irdam et al., ijck 1993, 25, 285 CH2O+H<=>HCO+H2 5.740E+007 1.900 2740.0 !REF:curran fit to NIST database CH2O+O<=>HCO+OH 6.260E+009 1.150 2260.0 !REF:baulch et al. !REF:journal of physical and chemical reference data: !REF:34, 3, 757-1397 2005 CH2O+CH3<=>HCO+CH4 3.830E+001 3.360 4312.0 !REF:J. Phys. Chem. A 109, 12027-12035, 2005 CH2O+HO2<=>HCO+H2O2 1.880E+004 2.700 11520.0 !REF:Phil Taylor ch3cho+oh x 1.5 !REF:26th Intl. Combustion Symp. p 497--504. CH2O+OH<=>HOCH2O 4.500E+015 -1.100 0.0 !REF:curran estimate HOCH2O<=>HOCHO+H 1.000E+014 0.000 14900.0 !REF:Blake et al. J. Chem. Soc. B: 10, 1923 (1971) HOCHO<=>CO+H2O 2.450E+012 0.000 60470.0 HOCHO<=>CO2+H2 2.950E+009 0.000 48520.0 !REF:curran estimate OCHO+HO2<=>HOCHO+O2 3.500E+010 0.000 -3275.0 !REF:marinov estimate HOCHO+OH=>H2O+CO2+H 2.620E+006 2.060 916.0 HOCHO+OH=>H2O+CO+OH 1.850E+007 1.510 -962.0 HOCHO+H=>H2+CO2+H 4.240E+006 2.100 4868.0 !REF:marinov estimate HOCHO+H=>H2+CO+OH 6.030E+013 -0.350 2988.0 HOCHO+CH3=>CH4+CO+OH 3.900E-007 5.800 2200.0 !REF: curran estimate OCHO+H2O2<=>HOCHO+HO2 2.400E+012 0.000 10000.0 !REF:marinov estimate HOCHO+HO2=>H2O2+CO+OH 1.000E+012 0.000 11920.0 !REF:marinov estimate HOCHO+O=>CO+OH+OH 1.770E+018 -1.900 2975.0 !REF:curran estimate CH2O+OCHO<=>HOCHO+HCO 5.600E+012 0.000 13600.0 !REF:Hippler et al. PCCP. 3: 3450--2458 (2001). CH3O(+M)<=>CH2O+H(+M) 6.800E+013 0.000 26170.0 LOW/ 1.867E+025 -3.000 24307.0/ TROE/ 9.000E-001 2.500E+003 1.300E+003 1.000E+099/ H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ !REF:Wantuck, P.J. e al. J. Phys. Chem. 91, 4653 (1987) CH3O+O2<=>CH2O+HO2 4.380E-019 9.500 -5501.0 !REF:Fittschen, C., J. Chim. Phys. 95: 2129 (1998). CH2O+CH3O<=>CH3OH+HCO 6.620E+011 0.000 2294.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) CH3+CH3OH<=>CH4+CH3O 1.440E+001 3.100 6935.0 !REF: CH3O+CH3<=>CH2O+CH4 1.200E+013 0.000 0.0 !REF:hoyermann et al., 18th symposium CH3O+H<=>CH2O+H2 2.000E+013 0.000 0.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) CH3O+HO2<=>CH2O+H2O2 3.010E+011 0.000 0.0 !REF:laskin et al. ijck 32 589-614 2000 CH2O+H(+M)<=>CH2OH(+M) 5.400E+011 0.454 3600.0 LOW/ 1.270E+032 -4.820 6530.0/ TROE/ 7.187E-001 1.030E+002 1.291E+003 4.160E+003/ H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ !REF:Grotheer, H. H. et al., J. Phys. Chem. 92: 4028 (1988). CH2OH+O2<=>CH2O+HO2 1.510E+015 -1.000 0.0 DUP CH2OH+O2<=>CH2O+HO2 2.410E+014 0.000 5017.0 DUP !REF:tsang, jpc ref. data, 16:471 (1987) CH2OH+H<=>CH2O+H2 6.000E+012 0.000 0.0 !REF:Norton, T.S et al., IJCK. (1991). CH2OH+HO2<=>CH2O+H2O2 1.200E+013 0.000 0.0 !REF:T. J. Held et al. IJCK. 30: 805--830 (1998) CH2OH+HCO<=>CH2O+CH2O 1.800E+014 0.000 0.0 !REF:Norton, T.S et al., IJCK. (1991). CH2OH+CH3O<=>CH2O+CH3OH 2.400E+013 0.000 0.0 !REF:tsang, jpc ref. data, 16:471 (1987) CH3OH+HCO<=>CH2OH+CH2O 9.630E+003 2.900 13110.0 OH+CH2OH<=>H2O+CH2O 2.400E+013 0.000 0.0 O+CH2OH<=>OH+CH2O 4.200E+013 0.000 0.0 CH2OH+CH2OH<=>CH2O+CH3OH 3.000E+012 0.000 0.0 !REF:curran estimate CH2OH+HO2<=>HOCH2O+OH 1.000E+013 0.000 0.0 CH2O+HO2<=>OCH2O2H 1.500E+011 0.000 11900.0 OCH2O2H<=>HOCH2O2 3.000E+011 0.000 8600.0 HOCH2O2+HO2<=>HOCH2O2H+O2 3.500E+010 0.000 -3275.0 HOCH2O+OH<=>HOCH2O2H 1.000E+013 0.000 0.0 !REF:from jasper/ Klipp,j.phys.chem a 111,19,3932-3950 !REF:neglecting hcoh channels as they are not important CH3OH(+M)<=>CH3+OH(+M) 2.084E+018 -0.615 92540.6 LOW/ 1.500E+043 -6.995 97992.2/ TROE/ -4.748E-001 3.558E+004 1.116E+003 9.023E+003/ CH3OH(+M)<=>CH2(S)+H2O(+M) 3.121E+018 -1.017 91712.0 LOW/ 1.430E+047 -8.227 99417.1/ TROE/ 2.545E+000 3.290E+003 4.732E+004 4.711E+004/ CH3OH(+M)<=>CH2OH+H(+M) 7.896E-003 5.038 84467.4 LOW/ 3.390E+042 -7.244 105230.3/ TROE/ -7.391E+001 3.705E+004 4.150E+004 5.220E+003/ !REF:J. Chem. Phys. 134, 094302 (2011) CH3OH+H<=>CH2OH+H2 3.070E+005 2.550 5440.0 CH3OH+H<=>CH3O+H2 1.990E+005 2.560 10300.0 !REF:tsang, jpc ref. data, 16:471 (1987) CH3OH+O<=>CH2OH+OH 3.880E+005 2.500 3080.0 !REF:xu et al. proc 31 2007 159-166 CH3OH+OH<=>CH2OH+H2O 3.080E+004 2.650 -806.7 CH3OH+OH<=>CH3O+H2O 1.500E+002 3.030 -763.0 !REF:walker, r. w., reaction kinetics, vol. 1, s. p. r. chemical society, 1975 CH3OH+O2<=>CH2OH+HO2 2.050E+013 0.000 44900.0 !REF:curran estimate CH3OH+HO2<=>CH2OH+H2O2 1.080E+004 2.550 10530.0 !REF:tsang, jpc ref. data, 16:471 (1987) CH3OH+CH3<=>CH2OH+CH4 3.190E+001 3.170 7172.0 CH3O+CH3OH<=>CH2OH+CH3OH 3.000E+011 0.000 4074.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) CH3O+CH3O<=>CH3OH+CH2O 6.030E+013 0.000 0.0 !REF:GRI CH3+H(+M)<=>CH4(+M) 1.270E+016 -0.630 383.0 LOW/ 2.477E+033 -4.760 2440.0/ TROE/ 7.830E-001 7.400E+001 2.941E+003 6.964E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !REF:Baulch, D.L.; et al.,J. Phys. Chem. Ref. Data (2005) CH4+H<=>CH3+H2 6.140E+005 2.500 9587.0 !REF:curran, fit to NIST database CH4+OH<=>CH3+H2O 5.830E+004 2.600 2190.0 !REF:GRI 3.0 CH4+O<=>CH3+OH 1.020E+009 1.500 8600.0 !REF:J. Aguilera-Iparraguirre et al. J Phys Chem A (2008) 112(30): 7047-7054. !REF:x1.5 CH4+HO2<=>CH3+H2O2 1.695E+001 3.740 21010.0 !REF:GRI 3.0 CH4+CH2<=>CH3+CH3 2.460E+006 2.000 8270.0 !REF:from jasper/ Klipp,j.phys.chem a 111,19,3932-3950 !REF:only including trans hcoh for simplicity, do not have to combine the k's. !REF:it's not really significant anyway CH3+OH<=>CH2(S)+H2O 4.936E+014 -0.669 -445.8 PLOG/ 0.0100 4.936E+014 -0.669 -445.8/ PLOG/ 0.1000 1.207E+015 -0.778 -175.6/ PLOG/ 1.0000 5.282E+017 -1.518 1772.0/ PLOG/ 10.0000 4.788E+023 -3.155 7003.0/ PLOG/ 100.0000 8.433E+019 -1.962 8244.0/ !REF:from jasper/ Klipp,j.phys.chem a 111,19,3932-3950 CH3+OH<=>CH2O+H2 3.502E+005 1.441 -3244.0 PLOG/ 0.0100 3.502E+005 1.441 -3244.0/ PLOG/ 0.1000 8.854E+005 1.327 -2975.0/ PLOG/ 1.0000 1.650E+007 0.973 -2010.0/ PLOG/ 10.0000 5.374E+009 0.287 280.0/ PLOG/ 100.0000 9.494E+018 -2.199 9769.0/ !REF:increased by factor of 2 to improve agreement with Ch4 flamespeed CH3+OH<=>CH2OH+H 1.621E+010 0.965 3210.0 PLOG/ 0.0100 1.621E+010 0.965 3214.0/ PLOG/ 0.1000 1.807E+010 0.950 3247.0/ PLOG/ 1.0000 4.686E+010 0.833 3566.0/ PLOG/ 10.0000 1.525E+013 0.134 5641.0/ PLOG/ 100.0000 3.590E+014 -0.186 8601.0/ !REF:from jasper/ Klipp,j.phys.chem a 111,19,3932-3950 CH3+OH<=>H+CH3O 1.186E+009 1.016 11940.0 PLOG/ 0.0100 1.186E+009 1.016 11940.0/ PLOG/ 0.1000 1.188E+009 1.016 11940.0/ PLOG/ 1.0000 1.230E+009 1.011 11950.0/ PLOG/ 10.0000 1.798E+009 0.965 12060.0/ PLOG/ 100.0000 5.242E+010 0.551 13070.0/ CH3+OH<=>HCOH+H2 8.674E+008 0.787 -3046.0 PLOG/ 0.0100 8.674E+008 0.787 -3046.0/ PLOG/ 0.1000 3.115E+009 0.630 -2669.0/ PLOG/ 1.0000 1.557E+011 0.156 -1368.0/ PLOG/ 10.0000 1.704E+021 -2.641 6412.0/ PLOG/ 100.0000 7.250E+020 -2.402 9639.0/ !REF:marinov 1996 HCOH+OH<=>HCO+H2O 2.000E+013 0.000 0.0 HCOH+H<=>CH2O+H 2.000E+014 0.000 0.0 HCOH+O=>CO2+H+H 5.000E+013 0.000 0.0 HCOH+O=>CO+OH+H 3.000E+013 0.000 0.0 HCOH+O2=>CO2+H+OH 5.000E+012 0.000 0.0 HCOH+O2<=>CO2+H2O 3.000E+013 0.000 0.0 !REF: jasper/ klippenstein proc combust inst 32 (2009) 279?86 CH3+HO2<=>CH3O+OH 1.000E+012 0.269 -687.5 CH3+HO2<=>CH4+O2 1.160E+005 2.230 -3022.0 !REF:Harding and Klippenstein 2B04, 30th Symp 2004. CH3+O<=>CH2O+H 5.540E+013 0.050 -136.0 !REF:N. K. Srinivasan et al.,J. Phys. Chem. A 109, 7902-7914 (2005) CH3+O2<=>CH3O+O 7.546E+012 0.000 28320.0 !REF: personal communication, Steve Klippenstein CH3+O2<=>CH2O+OH 2.641E+000 3.283 8105.0 !REF:R.X. Fernandes et al.,J Phys. Chem. A, (2006) 110:4442-4449. CH3+O2(+M)<=>CH3O2(+M) 7.812E+009 0.900 0.0 LOW/ 6.850E+024 -3.000 0.0/ TROE/ 6.000E-001 1.000E+003 7.000E+001 1.700E+003/ !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) CH3O2+CH2O<=>CH3O2H+HCO 1.990E+012 0.000 11660.0 !REF:new fit from HJC !REF:x1.5 CH4+CH3O2<=>CH3+CH3O2H 9.600E-001 3.770 17810.0 !REF:tsang, jpc ref. data, 16:471 (1987) CH3OH+CH3O2<=>CH2OH+CH3O2H 1.810E+012 0.000 13710.0 !REF:Keiffer, M. et al.,J. Chem. Soc. Faraday Trans. 2: 84, 505 (1988) CH3O2+CH3<=>CH3O+CH3O 5.080E+012 0.000 -1411.0 !REF: Lightfoot,P.D. etal., Atmos. Environ. Part A: 26, 1805-1961 (1992) CH3O2+HO2<=>CH3O2H+O2 2.470E+011 0.000 -1570.0 !REF:Lightfoot et al. J. Chem. Soc. Fara Trans. 1991, 87(19), 3213--3220. CH3O2+CH3O2=>CH2O+CH3OH+O2 3.110E+014 -1.610 -1051.0 CH3O2+CH3O2=>O2+CH3O+CH3O 1.400E+016 -1.610 1860.0 CH3O2+H<=>CH3O+OH 9.600E+013 0.000 0.0 CH3O2+O<=>CH3O+O2 3.600E+013 0.000 0.0 CH3O2+OH<=>CH3OH+O2 6.000E+013 0.000 0.0 CH3O2H<=>CH3O+OH 6.310E+014 0.000 42300.0 !REF:GRI CH2(S)+N2<=>CH2+N2 1.500E+013 0.000 600.0 CH2(S)+AR<=>CH2+AR 9.000E+012 0.000 600.0 CH2(S)+H<=>CH+H2 3.000E+013 0.000 0.0 CH2(S)+O<=>CO+H2 1.500E+013 0.000 0.0 CH2(S)+O<=>HCO+H 1.500E+013 0.000 0.0 CH2(S)+OH<=>CH2O+H 3.000E+013 0.000 0.0 CH2(S)+H2<=>CH3+H 7.000E+013 0.000 0.0 CH2(S)+O2=>H+OH+CO 2.800E+013 0.000 0.0 CH2(S)+O2<=>CO+H2O 1.200E+013 0.000 0.0 CH2(S)+H2O<=>CH2+H2O 3.000E+013 0.000 0.0 CH2(S)+CO<=>CH2+CO 9.000E+012 0.000 0.0 CH2(S)+CO2<=>CH2+CO2 7.000E+012 0.000 0.0 CH2(S)+CO2<=>CH2O+CO 1.400E+013 0.000 0.0 !REF:laskin et al. ijck 32 589-614 2000 CH2+H(+M)<=>CH3(+M) 2.500E+016 -0.800 0.0 LOW/ 3.200E+027 -3.140 1230.0/ TROE/ 6.800E-001 7.800E+001 1.995E+003 5.590E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !REF:gri 3.0 CH2+O2<=>HCO+OH 1.060E+013 0.000 1500.0 CH2+O2=>CO2+H+H 2.640E+012 0.000 1500.0 CH2+O=>CO+H+H 5.000E+013 0.000 0.0 CH2+H<=>CH+H2 1.000E+018 -1.560 0.0 DUP CH2+OH<=>CH+H2O 1.130E+007 2.000 3000.0 CH+O2<=>HCO+O 3.300E+013 0.000 0.0 !REF:glarborg, miller, and kee, western states section, san antonio (1985) C+OH<=>CO+H 5.000E+013 0.000 0.0 C+O2<=>CO+O 5.000E+013 0.000 0.0 !REF: GRI CH+H<=>C+H2 1.100E+014 0.000 0.0 !REF:messing et al.,j. chem. phys. 74, 3874 (1981) CH+O<=>CO+H 5.700E+013 0.000 0.0 !REF:glarborg, miller, and kee, western states section, san antonio (1985) CH+OH<=>HCO+H 3.000E+013 0.000 0.0 !REF:mayer, s. w. et al., eleventh international symposium on combustion CH2+H<=>CH+H2 2.700E+011 0.670 25700.0 DUP !REF:Smith et al., GRI Mech version 2.11 CH+H2O<=>H+CH2O 1.713E+013 0.000 -755.0 !REF:1/ 2 of berman, fleming, harvey and lin, 19th symp. comb. p. 73, 1982 CH+CO2<=>HCO+CO 1.700E+012 0.000 685.0 !REF:wang et al., jpc a 107:11414 (2003) CH3+CH3(+M)<=>C2H6(+M) 2.277E+015 -0.690 174.9 LOW/ 8.054E+031 -3.750 981.6/ TROE/ 0.000E+000 5.700E+002 1.000E+030 1.000E+030/ H2O/ 5.00/ CO/ 2.00/ CO2/ 3.00/ !REF:GRI 3.0 C2H5+H(+M)<=>C2H6(+M) 5.210E+017 -0.990 1580.0 LOW/ 1.990E+041 -7.080 6685.0/ TROE/ 8.420E-001 1.250E+002 2.219E+003 6.882E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ C2H6+H<=>C2H5+H2 1.150E+008 1.900 7530.0 !REF: *Miyoshi,A. et al., Chem. Phys. Lett. 204, 241-247 (1993) C2H6+O<=>C2H5+OH 3.550E+006 2.400 5830.0 !REF:curran, fit to NIST database C2H6+OH<=>C2H5+H2O 1.480E+007 1.900 950.0 !REF:baulch et al., j. phys. chem. ref data, 21:411 (1992) C2H6+O2<=>C2H5+HO2 6.030E+013 0.000 51870.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) C2H6+CH3<=>C2H5+CH4 5.480E-001 4.000 8280.0 !REF:J. Aguilera-Iparraguirre et al. J Phys Chem A (2008) 112(30): 7047-7054. C2H6+HO2<=>C2H5+H2O2 3.460E+001 3.610 16920.0 !REF:Carstensen and Dean Proc Combust Inst 30 (2005) 995?003 C2H6+CH3O2<=>C2H5+CH3O2H 1.940E+001 3.640 17100.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) C2H6+CH3O<=>C2H5+CH3OH 2.410E+011 0.000 7090.0 C2H6+CH<=>C2H5+CH2 1.100E+014 0.000 -260.0 !REF:miller, j.a. and bowman, c.t., !REF:mechanism and modeling of nitrogen chemistry in combustion, wss/ ci, autumn 1988 CH2(S)+C2H6<=>CH3+C2H5 1.200E+014 0.000 0.0 !REF:miller klippenstein pccp 2004, 6, 1192-1202 !REF:hp and lp limit*0.7 C2H4+H(+M)<=>C2H5(+M) 9.569E+008 1.463 1355.0 LOW/ 1.419E+039 -6.642 5769.0/ TROE/ -5.690E-001 2.990E+002 -9.147E+003 1.524E+002/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ !REF: H2+CH3O2<=>H+CH3O2H 1.500E+014 0.000 26030.0 H2+C2H5O2<=>H+C2H5O2H 1.500E+014 0.000 26030.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) C2H4+C2H4<=>C2H5+C2H3 4.820E+014 0.000 71530.0 !REF:Zhu, R.S. et al.,J. Chem. Phys. 120:6566:6573 (2004) CH3+C2H5<=>CH4+C2H4 1.180E+004 2.450 -2921.0 !REF:stewart et al c&f 1989 CH3+CH3<=>H+C2H5 4.740E+012 0.105 10664.3 PLOG/ 0.0100 4.740E+012 0.105 10664.3/ PLOG/ 0.1000 2.570E+013 -0.096 11406.1/ PLOG/ 1.0000 3.100E+014 -0.362 13372.5/ PLOG/ 10.0000 2.150E+010 0.885 13532.5/ PLOG/ 100.0000 1.032E+002 3.230 11236.1/ !REF:Curran: fit to Pratt/ Wood 84 and Pratt/ Veldman 76 C2H5+H<=>C2H4+H2 2.000E+012 0.000 0.0 !REF:GRI 3.0 C2H5+O<=>CH3CHO+H 1.100E+014 0.000 0.0 !REF:Curran. Based on ch3+ho2<=>products C2H5+HO2<=>C2H5O+OH 1.100E+013 0.000 0.0 !REF:Curran. Based on ch3+ho2<=>products CH3O2+C2H5<=>CH3O+C2H5O 8.000E+012 0.000 -1000.0 !REF: Hartmann et al. 1990 C2H5O+O2<=>CH3CHO+HO2 4.280E+010 0.000 1097.0 !REF: Curran estimate CH3+CH2O<=>C2H5O 3.000E+011 0.000 6336.0 !REF:Harding J. Phys. Chem., Vol. 114, No. 2, 2010 CH3CHO+H<=>C2H5O 4.610E+007 1.710 7090.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) C2H5O2+CH2O<=>C2H5O2H+HCO 1.990E+012 0.000 11660.0 !REF:based on ch4+ch3o2 CH4+C2H5O2<=>CH3+C2H5O2H 1.810E+011 0.000 18480.0 !REF:tsang, jpc ref. data, 16:471 (1987) CH3OH+C2H5O2<=>CH2OH+C2H5O2H 1.810E+012 0.000 13710.0 C2H5O2+HO2<=>C2H5O2H+O2 1.750E+010 0.000 -3275.0 !REF:Carstensen and Dean Proc Combust Inst 30 (2005) 995?003 C2H6+C2H5O2<=>C2H5+C2H5O2H 8.600E+000 3.760 17200.0 C2H5O2H<=>C2H5O+OH 6.310E+014 0.000 42300.0 C2H5+O2<=>C2H5O2 3.398E+053 -13.900 9279.0 PLOG/ 0.0400 3.398E+053 -13.900 9279.0/ PLOG/ 1.0000 9.362E+059 -15.280 14240.0/ PLOG/ 10.0000 1.262E+060 -14.910 16240.0/ C2H5+O2<=>C2H4O2H 2.103E+034 -9.010 5444.0 PLOG/ 0.0400 2.103E+034 -9.010 5444.0/ PLOG/ 1.0000 4.884E+033 -8.310 7710.0/ PLOG/ 10.0000 1.705E+045 -11.490 14590.0/ C2H5+O2<=>C2H4+HO2 2.094E+009 0.490 -391.4 DUP PLOG/ 0.0400 2.094E+009 0.490 -391.4/ PLOG/ 1.0000 1.843E+007 1.130 -720.6/ PLOG/ 10.0000 7.561E+014 -1.010 4749.0/ C2H5+O2<=>C2H4+HO2 6.609E+000 3.510 14160.0 DUP C2H5+O2<=>C2H4O1-2+OH 1.303E+003 1.930 -502.7 PLOG/ 0.0400 1.303E+003 1.930 -502.7/ PLOG/ 1.0000 2.438E+002 2.180 -62.5/ PLOG/ 10.0000 4.621E+009 0.150 5409.0/ C2H5+O2<=>CH3CHO+OH 4.908E-006 4.760 254.3 PLOG/ 0.0400 4.908E-006 4.760 254.3/ PLOG/ 1.0000 6.803E-002 3.570 2643.0/ PLOG/ 10.0000 8.265E+002 2.410 5285.0/ C2H4O2H<=>C2H5O2 2.653E-016 6.960 2396.0 PLOG/ 0.0400 2.653E-016 6.960 2396.0/ PLOG/ 1.0000 1.064E+041 -10.100 26030.0/ PLOG/ 10.0000 1.203E+036 -8.130 27020.0/ C2H5O2<=>CH3CHO+OH 1.237E+035 -9.420 36360.0 PLOG/ 0.0400 1.237E+035 -9.420 36360.0/ PLOG/ 1.0000 1.687E+036 -9.220 38700.0/ PLOG/ 10.0000 2.520E+041 -10.200 43710.0/ C2H5O2<=>C2H4+HO2 1.782E+032 -7.100 32840.0 PLOG/ 0.0400 1.782E+032 -7.100 32840.0/ PLOG/ 1.0000 2.701E+037 -8.470 35840.0/ PLOG/ 10.0000 1.980E+038 -8.460 37900.0/ C2H5O2<=>C2H4O1-2+OH 5.778E+045 -11.900 4112.0 PLOG/ 0.0400 5.778E+045 -11.900 4112.0/ PLOG/ 1.0000 1.916E+043 -10.750 42400.0/ PLOG/ 10.0000 3.965E+043 -10.460 45580.0/ C2H4O2H<=>C2H4O1-2+OH 8.959E+038 -9.400 20660.0 PLOG/ 0.0400 8.959E+038 -9.400 20660.0/ PLOG/ 1.0000 1.224E+037 -8.320 21460.0/ PLOG/ 10.0000 8.848E+030 -6.080 20660.0/ C2H4O2H<=>C2H4+HO2 3.918E+040 -10.200 22250.0 PLOG/ 0.0400 3.918E+040 -10.200 22250.0/ PLOG/ 1.0000 6.825E+040 -9.610 23840.0/ PLOG/ 10.0000 3.980E+034 -7.250 23250.0/ C2H4O2H<=>CH3CHO+OH 5.819E+026 -7.970 20860.0 PLOG/ 0.0400 5.819E+026 -7.970 20860.0/ PLOG/ 1.0000 5.520E+034 -9.880 26230.0/ PLOG/ 10.0000 1.188E+034 -9.020 29210.0/ !REF:Lifshitz et al. 1983 C2H4O1-2<=>CH3+HCO 3.630E+013 0.000 57200.0 !REF:curran, fit to NIST database C2H4O1-2<=>CH3CHO 7.407E+012 0.000 53800.0 !REF:baldwin et al., j. chem. soc. faraday trans. 1, 80, 435 (1984) C2H4O1-2+OH<=>C2H3O1-2+H2O 1.780E+013 0.000 3610.0 C2H4O1-2+H<=>C2H3O1-2+H2 8.000E+013 0.000 9680.0 !REF:analogy with ethene C2H4O1-2+HO2<=>C2H3O1-2+H2O2 1.130E+013 0.000 30430.0 C2H4O1-2+CH3O2<=>C2H3O1-2+CH3O2H 1.130E+013 0.000 30430.0 C2H4O1-2+C2H5O2<=>C2H3O1-2+C2H5O2H 1.130E+013 0.000 30430.0 !REF:baldwin et al., j. chem. soc. faraday trans. 1, 80, 435 (1984) C2H4O1-2+CH3<=>C2H3O1-2+CH4 1.070E+012 0.000 11830.0 C2H4O1-2+CH3O<=>C2H3O1-2+CH3OH 1.200E+011 0.000 6750.0 C2H3O1-2<=>CH3CO 8.500E+014 0.000 14000.0 C2H3O1-2<=>CH2CHO 1.000E+014 0.000 14000.0 !REF:Sivaramakrishnan J. Phys. Chem. A, Vol 114, No. 2, 2010 CH3CHO(+M)<=>CH3+HCO(+M) 2.450E+022 -1.740 86355.0 LOW/ 1.030E+059 -11.300 95912.5/ TROE/ 2.490E-003 7.181E+002 6.089E+000 3.780E+003/ CH3CHO(+M)<=>CH4+CO(+M) 2.720E+021 -1.740 86355.0 LOW/ 1.144E+058 -11.300 95912.5/ TROE/ 2.490E-003 7.181E+002 6.089E+000 3.780E+003/ !REF:Harding J. Phys. Chem., Vol. 114, No. 2, 2010 CH3CHO+H<=>CH3CO+H2 1.310E+005 2.580 1220.0 CH3CHO+H<=>CH2CHO+H2 2.720E+003 3.100 5210.0 !REF:curran, fit to NIST database CH3CHO+O<=>CH3CO+OH 5.940E+012 0.000 1868.0 !REF:Juan Li's PhD thesis CH3CHO+OH<=>CH3CO+H2O 3.370E+012 0.000 -619.0 !REF:baulch et al., j. phys. chem. ref data, 21:411 (1992) CH3CHO+O2<=>CH3CO+HO2 3.010E+013 0.000 39150.0 !REF: Gupte et al.,Proc Combust Inst 31 (2007) 167?74 CH3CHO+CH3<=>CH3CO+CH4 7.080E-004 4.580 1966.0 !REF:baulch et al., j. phys. chem. ref data, 21:411 (1992) CH3CHO+HO2<=>CH3CO+H2O2 3.010E+012 0.000 11920.0 !REF:baulch et al., j. phys. chem. ref data, 21:411 (1992) CH3O2+CH3CHO<=>CH3O2H+CH3CO 3.010E+012 0.000 11920.0 CH3CHO+CH3CO3<=>CH3CO+CH3CO3H 3.010E+012 0.000 11920.0 !REF:Taylor et al. 1996 CH3CHO+OH<=>CH3+HOCHO 3.000E+015 -1.076 0.0 CH3CHO+OH<=>CH2CHO+H2O 1.720E+005 2.400 815.0 !REF:J. Phys. Chem. A 2006, 110, 5772-5781 CH3CO(+M)<=>CH3+CO(+M) 1.070E+012 0.630 16900.0 LOW/ 5.650E+018 -0.970 14600.0/ TROE/ 6.290E-001 8.730E+009 5.520E+000 7.600E+007/ !REF: CH3CO+H<=>CH2CO+H2 2.000E+013 0.000 0.0 CH3CO+O<=>CH2CO+OH 2.000E+013 0.000 0.0 CH3CO+CH3<=>CH2CO+CH4 5.000E+013 0.000 0.0 !REF: CH3CO+O2<=>CH3CO3 1.200E+011 0.000 -1100.0 CH3CO3+HO2<=>CH3CO3H+O2 1.750E+010 0.000 -3275.0 H2O2+CH3CO3<=>HO2+CH3CO3H 2.410E+012 0.000 9936.0 CH4+CH3CO3<=>CH3+CH3CO3H 1.810E+011 0.000 18480.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) !REF:analogy to ch3o2+ch2o CH2O+CH3CO3<=>HCO+CH3CO3H 1.990E+012 0.000 11660.0 !REF: analogy to c2h6+ho2 C2H6+CH3CO3<=>C2H5+CH3CO3H 1.700E+013 0.000 20460.0 !REF:Sahetchian et al. 1992 CH3CO3H<=>CH3CO2+OH 5.010E+014 0.000 40150.0 !REF:analogy to ch3co<=>ch3+co CH3CO2+M<=>CH3+CO2+M 4.400E+015 0.000 10500.0 !REF:J. Phys. Chem. A 2006, 110, 5772-5781 CH2CHO(+M)<=>CH2CO+H(+M) 1.430E+015 -0.150 45600.0 !REF:lpl times 2 LOW/ 6.000E+029 -3.800 43423.9/ TROE/ 9.850E-001 3.930E+002 9.800E+009 5.000E+009/ !REF:J. Phys. Chem. A 2006, 110, 5772-5781 CH2CHO(+M)<=>CH3+CO(+M) 2.930E+012 0.290 40300.0 LOW/ 9.520E+033 -5.070 41300.0/ TROE/ 7.130E-017 1.150E+003 4.990E+009 1.790E+009/ !REF:J. Lee, and J.W. Bozzelli. J. Phys. Chem. A, 2003, 107 (19), 3778-3791 CH2CHO+O2<=>O2CH2CHO 1.580E+077 -21.900 19350.0 PLOG/ 0.0100 1.580E+077 -21.900 19350.0/ PLOG/ 0.1000 3.880E+069 -18.840 19240.0/ PLOG/ 1.0000 7.800E+059 -15.400 17650.0/ PLOG/ 10.0000 3.050E+050 -12.200 15630.0/ CH2CHO+O2<=>CH2CO+HO2 1.880E+005 2.370 23730.0 PLOG/ 0.0100 1.880E+005 2.370 23730.0/ PLOG/ 0.1000 1.880E+005 2.370 27370.0/ PLOG/ 1.0000 2.510E+005 2.330 23800.0/ PLOG/ 10.0000 7.050E+007 1.630 25290.0/ CH2CHO+O2=>CH2O+CO+OH 2.680E+017 -1.840 6530.0 PLOG/ 0.0100 2.680E+017 -1.840 6530.0/ PLOG/ 0.1000 1.520E+020 -2.580 8980.0/ PLOG/ 1.0000 1.650E+019 -2.220 10340.0/ PLOG/ 10.0000 8.953E+013 -0.600 10120.0/ CH2CHO+O2<=>HO2CH2CO 3.640E+065 -21.870 19020.0 PLOG/ 0.0100 3.640E+065 -21.870 19020.0/ PLOG/ 0.1000 3.640E+058 -19.000 19090.0/ PLOG/ 1.0000 6.650E+048 -15.550 17460.0/ PLOG/ 10.0000 4.800E+038 -12.140 14960.0/ O2CH2CHO<=>HO2CH2CO 8.270E+030 -6.650 24500.0 PLOG/ 0.0100 8.270E+030 -6.650 24500.0/ PLOG/ 0.1000 1.730E+026 -4.990 23760.0/ PLOG/ 1.0000 9.030E+019 -2.920 22170.0/ PLOG/ 10.0000 1.430E+016 -1.670 21210.0/ O2CH2CHO<=>CH2CO+HO2 2.050E+040 -13.310 52150.0 PLOG/ 0.0100 2.050E+040 -13.310 52150.0/ PLOG/ 0.1000 5.720E+045 -14.000 52200.0/ PLOG/ 1.0000 4.160E+055 -15.760 55080.0/ PLOG/ 10.0000 1.120E+061 -16.040 60010.0/ HO2CH2CO=>CO+CH2O+OH 2.360E+017 -2.950 8100.0 PLOG/ 0.0100 2.360E+017 -2.950 8100.0/ PLOG/ 0.1000 2.380E+018 -2.950 8100.0/ PLOG/ 1.0000 2.510E+019 -2.950 8110.0/ PLOG/ 10.0000 4.160E+020 -3.020 8240.0/ HO2CH2CO<=>CH2CO+HO2 1.120E+007 -3.760 21680.0 PLOG/ 0.0100 1.120E+007 -3.760 21680.0/ PLOG/ 0.1000 1.100E+008 -3.760 21680.0/ PLOG/ 1.0000 9.200E+008 -3.730 21630.0/ PLOG/ 10.0000 2.090E+009 -3.550 21220.0/ !REF:laskin et al. ijck 32 589-614 2000 CH2+CO(+M)<=>CH2CO(+M) 8.100E+011 0.000 0.0 LOW/ 2.690E+033 -5.110 7095.0/ TROE/ 5.907E-001 2.750E+002 1.226E+003 5.185E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !REF:J. Phys. Chem. A 2006, 110, 5772-5781 !REF:defined in the reverse from SJK, P dependence from CHEMDIS !REF:important for acetone flame speeds CH3CO(+M)<=>CH2CO+H(+M) 9.413E+007 1.917 44987.2 LOW/ 1.516E+051 -10.270 55390.0/ TROE/ 6.009E-001 8.103E+009 6.677E+002 5.000E+009/ !REF:wkm (see comments at beginning of file 15/ 09/ 2011 CH2CO+H<=>HCCO+H2 1.401E+015 -0.171 8783.2 CH2CO+H<=>CH3+CO 7.704E+013 -0.171 4183.2 !REF:Curran estimate CH2CO+O<=>CH2+CO2 1.750E+012 0.000 1350.0 !REF: CH2CO+O<=>HCCO+OH 1.000E+013 0.000 8000.0 CH2CO+OH<=>HCCO+H2O 1.000E+013 0.000 2000.0 !REF:Brown et al. Chem. Phys. Lett. 1989, 161, 491. CH2CO+OH<=>CH2OH+CO 2.000E+012 0.000 -1010.0 !REF:WKM calculation, chemically activated, appears pressure independant CH2CO+CH3<=>C2H5+CO 4.769E+004 2.312 9468.0 CH2(S)+CH2CO<=>C2H4+CO 1.600E+014 0.000 0.0 HCCO+OH=>H2+CO+CO 1.000E+014 0.000 0.0 HCCO+O=>H+CO+CO 8.000E+013 0.000 0.0 !REF:GRI HCCO+H<=>CH2(S)+CO 1.000E+014 0.000 0.0 !REF:klippenstein 2002 HCCO+O2=>OH+CO+CO 1.910E+011 -0.020 1020.0 HCCO+O2=>CO2+CO+H 4.780E+012 -0.142 1150.0 !REF:Fulle, D.; Hippler, H.; Striebel, F. !REF:J. Chem. Phys. 108: 6709-6716 1998 CH+CO+M<=>HCCO+M 7.570E+022 -1.900 0.0 !REF:REG 2.11 CH+CH2O<=>H+CH2CO 9.460E+013 0.000 -515.0 CH+HCCO<=>CO+C2H2 5.000E+013 0.000 0.0 !REF:GRI 3.0 C2H3+H(+M)<=>C2H4(+M) 6.080E+012 0.270 280.0 LOW/ 1.400E+030 -3.860 3320.0/ TROE/ 7.820E-001 2.075E+002 2.663E+003 6.095E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !REF:GRI C2H4(+M)<=>H2+H2CC(+M) 8.000E+012 0.440 88770.0 LOW/ 7.000E+050 -9.310 99860.0/ TROE/ 7.345E-001 1.800E+002 1.035E+003 5.417E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ !REF:Knyazev,V.D. et al.,J. Phys. Chem. 100, 11346-1135 (1996) C2H4+H<=>C2H3+H2 5.070E+007 1.930 12950.0 !REF:baulch et al. !REF:journal of physical and chemical reference data: !REF:34, 3, 757-1397 2005 !REF:making branching ratio 55:45 C2H4+O<=>CH3+HCO 7.453E+006 1.880 183.0 C2H4+O<=>CH2CHO+H 6.098E+006 1.880 183.0 !REF:j. phys. chem 109 2005 7489-7499 (Peeters) !REF: from stanford C2H4+OH<=>C2H3+H2O 2.230E+004 2.745 2215.5 !REF:SJK, j phys chem 110 2006 6960-6970 C2H4+OH<=>CH3+CH2O 5.350E+000 2.920 -1732.7 PLOG/ 0.0100 5.350E+000 2.920 -1732.7/ PLOG/ 0.0250 3.190E+001 2.710 -1172.3/ PLOG/ 0.1000 5.550E+002 2.360 -180.8/ PLOG/ 1.0000 1.780E+005 1.680 2060.5/ PLOG/ 10.0000 2.370E+009 0.560 6006.7/ PLOG/ 100.0000 2.760E+013 -0.500 11455.1/ C2H4+OH<=>CH3CHO+H 2.370E-007 5.300 -2050.6 PLOG/ 0.0100 2.370E-007 5.300 -2050.6/ PLOG/ 0.0250 8.730E-005 4.570 -618.0/ PLOG/ 0.1000 4.030E-001 3.540 1881.7/ PLOG/ 1.0000 2.380E-002 3.910 1722.7/ PLOG/ 10.0000 8.250E+008 1.010 10507.3/ PLOG/ 100.0000 6.800E+009 0.810 13867.3/ C2H4+OH<=>C2H3OH+H 1.040E+004 2.600 4121.0 PLOG/ 0.0100 1.040E+004 2.600 4121.0/ PLOG/ 0.0250 1.070E+004 2.600 4129.0/ PLOG/ 0.1000 1.520E+004 2.560 4238.3/ PLOG/ 1.0000 3.190E+005 2.190 5255.6/ PLOG/ 10.0000 1.940E+008 1.430 7828.8/ PLOG/ 100.0000 8.550E+010 0.750 11490.8/ C2H4+OH<=>PC2H4OH 1.740E+043 -10.461 7698.7 PLOG/ 0.0100 1.740E+043 -10.461 7698.7/ PLOG/ 0.0250 3.250E+037 -8.629 5214.7/ PLOG/ 0.1000 1.840E+035 -7.750 4908.9/ PLOG/ 1.0000 2.560E+036 -7.752 6946.1/ PLOG/ 10.0000 3.700E+033 -6.573 7605.9/ PLOG/ 100.0000 1.120E+026 -4.101 5757.0/ !REF:ethenol chemistry from Curran/ yasunaga C2H3OH+O2<=>CH2CHO+HO2 5.310E+011 0.210 39830.0 C2H3OH+O<=>CH2CHO+OH 1.875E+006 1.900 -860.0 C2H3OH+OH<=>CH2CHO+H2O 3.330E+009 1.100 540.5 C2H3OH+CH3<=>CH2CHO+CH4 2.030E-008 5.900 1052.0 C2H3OH+CH3O2<=>CH2CHO+CH3O2H 3.400E+003 2.500 8922.0 !REF:Enol+h Rao |J. Phys. Chem. A 2011, 115, 1602-1608, !REF:Except for sc2h4oh channel kept WKM calculation C2H3OH+H<=>CH2CHO+H2 1.480E+003 3.077 7220.0 C2H3OH+H<=>C2H2OH+H2 2.470E+007 2.030 15200.0 C2H3OH+H<=>PC2H4OH 3.010E+008 1.577 3670.0 !REF:da Silva Bozzelli Chemical Physics Letters 483 (2009) 25-29 C2H3OH+HO2<=>CH3CHO+HO2 1.490E+005 1.670 6810.0 !REF:Ju-Xiang Shao Theor Chem Acc (2011) 128:341-348 !REF:changed products from ch3+hco C2H3OH<=>CH3CHO 7.420E+046 -10.560 67420.0 PLOG/ 0.1000 7.420E+046 -10.560 67420.0/ PLOG/ 1.0000 4.420E+042 -9.090 67069.2/ PLOG/ 100.0000 2.900E+027 -4.350 61612.9/ !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) C2H4+CH3<=>C2H3+CH4 6.620E+000 3.700 9500.0 !REF:wkm 19/ 04/ 2010 !REF:taken from san diego mech !REF: marinov, 1995 !REF:check effect!!!!! C2H4+O2<=>C2H3+HO2 4.220E+013 0.000 57623.1 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) C2H4+CH3O<=>C2H3+CH3OH 1.200E+011 0.000 6750.0 !REF:wkm 22/ 04/ 2010 !REF:from bill pitz's suggestion C2H4+CH3O2<=>C2H3+CH3O2H 8.590E+000 3.754 27132.0 !REF:wkm 22/ 04/ 2010 !REF:from bill pitz's suggestion C2H4+C2H5O2<=>C2H3+C2H5O2H 8.590E+000 3.754 27132.0 !REF:baulch et al., j. phys. chem. ref data, 21:411 (1992) C2H4+CH3CO3<=>C2H3+CH3CO3H 1.130E+013 0.000 30430.0 !REF:Pitz estimate C2H4+CH3O2<=>C2H4O1-2+CH3O 2.820E+012 0.000 17110.0 C2H4+C2H5O2<=>C2H4O1-2+C2H5O 2.820E+012 0.000 17110.0 !REF:baulch and cobos reduced by a factor of 4 C2H4+HO2<=>C2H4O1-2+OH 5.575E+011 0.000 17190.0 !REF:butler, fleming, goss, lin, acs symp. ser. 134 (1980). CH+CH4<=>C2H4+H 6.000E+013 0.000 0.0 !REF:Marinov estimate. CH2(S)+CH3<=>C2H4+H 2.000E+013 0.000 0.0 !REF:miller klippenstein pccp 2004, 6, 1192-1202 C2H2+H(+M)<=>C2H3(+M) 1.710E+010 1.266 2709.0 LOW/ 6.346E+031 -4.664 3780.0/ TROE/ 7.880E-001 -1.020E+004 1.000E-030/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !REF:N.M Marinov et al., Combust. Flame 114 (1998) 192-213 !REF:Adopting Klippenstein's products for one of the channels, !REF:to combat over-production of c2h2 in ethylene JSR C2H3+O2<=>CH2O+HCO 1.700E+029 -5.312 6503.1 C2H3+O2<=>CH2CHO+O 7.000E+014 -0.611 5262.4 C2H3+O2=>H+CO+CH2O 5.190E+015 -1.260 3312.6 !REF: CH3+C2H3<=>CH4+C2H2 3.920E+011 0.000 0.0 !REF:86TSA/ HAM C2H3+H<=>C2H2+H2 9.000E+013 0.000 0.0 !REF:USC estimate C2H3+H<=>H2CC+H2 6.000E+013 0.000 0.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) C2H3+OH<=>C2H2+H2O 3.011E+013 0.000 0.0 C2H3+C2H3<=>C2H2+C2H4 9.600E+011 0.000 0.0 !REF: GRI 3.0 C2H+H(+M)<=>C2H2(+M) 1.000E+017 0.000 0.0 LOW/ 3.750E+033 -4.800 1900.0/ TROE/ 6.460E-001 1.320E+002 1.315E+003 5.566E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !REF:GRI C2H+O<=>CH+CO 5.000E+013 0.000 0.0 C2H+OH<=>H+HCCO 2.000E+013 0.000 0.0 C2H+O2<=>HCO+CO 5.000E+013 0.000 1500.0 C2H+H2<=>H+C2H2 4.900E+005 2.500 560.0 !REF:99 Las/ Wan C2H2(+M)<=>H2CC(+M) 8.000E+014 -0.520 50750.0 LOW/ 2.450E+015 -0.640 49700.0/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 2.50/ C2H4/ 2.50/ !REF:Nguyen et al. j.phys.chem a 2006, 110, 6696-6706 C2H2+O<=>CH2+CO 7.395E+008 1.280 2472.0 C2H2+O<=>HCCO+H 2.958E+009 1.280 2472.0 !REF:SJK j. phys. chem a 2005, 109, 6045-6055 C2H2+OH<=>C2H+H2O 2.632E+006 2.140 17060.0 C2H2+OH<=>HCCOH+H 2.800E+005 2.280 12420.0 PLOG/ 0.0100 2.800E+005 2.280 12420.0/ PLOG/ 0.0250 7.467E+005 2.160 12550.0/ PLOG/ 0.1000 1.776E+006 2.040 12670.0/ PLOG/ 1.0000 2.415E+006 2.000 12710.0/ PLOG/ 10.0000 3.210E+006 1.970 12810.0/ PLOG/ 100.0000 7.347E+006 1.890 13600.0/ C2H2+OH<=>CH2CO+H 1.578E+003 2.560 -844.5 PLOG/ 0.0100 1.578E+003 2.560 -844.5/ PLOG/ 0.0250 1.518E+004 2.280 -292.1/ PLOG/ 0.1000 3.017E+005 1.920 598.1/ PLOG/ 1.0000 7.528E+006 1.550 2106.0/ PLOG/ 10.0000 5.101E+006 1.650 3400.0/ PLOG/ 100.0000 1.457E+004 2.450 4477.0/ C2H2+OH<=>CH3+CO 4.757E+005 1.680 -329.8 PLOG/ 0.0100 4.757E+005 1.680 -329.8/ PLOG/ 0.0250 4.372E+006 1.400 226.5/ PLOG/ 0.1000 7.648E+007 1.050 1115.0/ PLOG/ 1.0000 1.277E+009 0.730 2579.0/ PLOG/ 10.0000 4.312E+008 0.920 3736.0/ PLOG/ 100.0000 8.250E+005 1.770 4697.0/ C2H2+OH<=>C2H2OH 3.913E+032 -7.126 5824.0 PLOG/ 0.0100 3.913E+032 -7.126 5824.0/ PLOG/ 0.0250 1.067E+032 -6.847 5508.0/ PLOG/ 0.1000 1.646E+032 -6.717 5822.0/ PLOG/ 1.0000 1.387E+031 -6.087 6348.0/ PLOG/ 10.0000 2.892E+029 -5.288 7055.0/ PLOG/ 100.0000 1.367E+025 -3.754 6543.0/ !REF:GRI 3.0 and USC II C2H2+HCO<=>C2H3+CO 1.000E+007 2.000 6000.0 C2H2+CH2<=>C3H3+H 1.200E+013 0.000 6620.0 C2H2+CH2(S)<=>C3H3+H 2.000E+013 0.000 0.0 C2H2+HCCO<=>C3H3+CO 1.000E+011 0.000 3000.0 H2CC+H<=>C2H2+H 1.000E+014 0.000 0.0 H2CC+OH<=>CH2CO+H 2.000E+013 0.000 0.0 H2CC+O2<=>HCO+HCO 1.000E+013 0.000 0.0 !REF:GRI 2.11 H+HCCOH<=>H+CH2CO 1.000E+013 0.000 0.0 !REF:sivaramakrishnan J. Phys. Chem. A, Vol. 114, No. 35, 2010 C2H5OH<=>C2H4+H2O 3.410E+059 -14.200 83672.6 PLOG/ 0.0010 3.410E+059 -14.200 83672.6/ PLOG/ 0.0100 2.620E+057 -13.300 85262.2/ PLOG/ 0.1000 1.650E+052 -11.500 84745.6/ PLOG/ 1.0000 5.230E+043 -8.900 81506.7/ PLOG/ 10.0000 4.590E+032 -5.600 76062.4/ PLOG/ 100.0000 3.840E+020 -2.060 69465.5/ C2H5OH<=>CH3+CH2OH 1.200E+054 -12.900 100005.7 PLOG/ 0.0010 1.200E+054 -12.900 100005.7/ PLOG/ 0.0100 5.180E+059 -14.000 99906.4/ PLOG/ 0.1000 1.620E+066 -15.300 105390.5/ PLOG/ 1.0000 5.550E+064 -14.500 106183.0/ PLOG/ 10.0000 1.550E+058 -12.300 105768.0/ PLOG/ 100.0000 1.780E+047 -8.960 101058.8/ C2H5OH<=>C2H5+OH 8.100E+046 -11.300 111053.4 PLOG/ 0.0010 8.100E+046 -11.300 111053.4/ PLOG/ 0.0100 1.860E+056 -13.500 107238.4/ PLOG/ 0.1000 4.650E+063 -15.000 109622.8/ PLOG/ 1.0000 4.460E+065 -14.900 112345.0/ PLOG/ 10.0000 2.790E+061 -13.400 113080.2/ PLOG/ 100.0000 6.170E+051 -10.300 109940.7/ C2H5OH+O2<=>PC2H4OH+HO2 2.000E+013 0.000 52800.0 C2H5OH+O2<=>SC2H4OH+HO2 1.500E+013 0.000 50150.0 !REF:sivaramakrishnan J. Phys. Chem. A, Vol. 114, No. 35, 2010 C2H5OH+H<=>SC2H4OH+H2 8.790E+004 2.680 2910.0 C2H5OH+H<=>PC2H4OH+H2 5.310E+004 2.810 7490.0 C2H5OH+H<=>C2H5O+H2 9.450E+002 3.140 8701.1 C2H5OH+OH<=>SC2H4OH+H2O 7.170E+004 2.540 -1534.0 C2H5OH+OH<=>PC2H4OH+H2O 5.700E+000 3.380 -2394.3 C2H5OH+OH<=>C2H5O+H2O 5.810E-003 4.280 -3560.0 !REF:Estimated from CW Zhou butanol+oh C2H5OH+HO2<=>SC2H4OH+H2O2 3.500E-005 5.260 7475.1 C2H5OH+HO2<=>PC2H4OH+H2O2 3.986E-002 4.300 15333.0 C2H5OH+HO2<=>C2H5O+H2O2 6.470E-007 5.300 10533.1 !REF:Anaolgy with c2h5oh+ho2 C2H5OH+CH3O2<=>PC2H4OH+CH3O2H 1.230E+004 2.550 15750.0 C2H5OH+CH3O2<=>SC2H4OH+CH3O2H 8.200E+003 2.550 10750.0 C2H5OH+CH3O2<=>C2H5O+CH3O2H 2.500E+012 0.000 24000.0 !REF:wu et al., J. Phys. Chem. A 2007, 111, 6693-6703 C2H5OH+O<=>PC2H4OH+OH 9.690E+002 3.230 4658.0 C2H5OH+O<=>SC2H4OH+OH 1.450E+005 2.470 876.0 C2H5OH+O<=>C2H5O+OH 1.460E-003 4.730 1727.0 !REF:Xu, Z.F. et al., J. Chem. Phys. 120,6593-6599, 2004 C2H5OH+CH3<=>PC2H4OH+CH4 3.300E+002 3.300 12290.0 C2H5OH+CH3<=>SC2H4OH+CH4 1.993E+001 3.370 7634.0 C2H5OH+CH3<=>C2H5O+CH4 2.035E+000 3.570 7721.0 !REF:1/ 2 of c4h10+c2h5 C2H5OH+C2H5<=>PC2H4OH+C2H6 5.000E+010 0.000 13400.0 !REF:estimate C2H5OH+C2H5<=>SC2H4OH+C2H6 5.000E+010 0.000 10400.0 !REF:curran, fit to NIST database !REF:WKM calculation. SC2H4OH<=>CH3CHO+H 5.690E+052 -13.380 45049.0 PLOG/ 0.0010 5.690E+052 -13.380 45049.0/ PLOG/ 0.0100 3.290E+056 -14.120 48129.0/ PLOG/ 0.1000 8.580E+057 -14.160 50743.0/ PLOG/ 1.0000 5.360E+055 -13.150 51886.0/ PLOG/ 10.0000 1.660E+048 -10.640 50297.0/ PLOG/ 20.0000 8.260E+044 -9.590 49218.0/ PLOG/ 50.0000 1.010E+040 -8.060 47439.0/ PLOG/ 100.0000 1.100E+036 -6.840 45899.0/ SC2H4OH<=>C2H3OH+H 5.400E+046 -11.630 44323.0 PLOG/ 0.0010 5.400E+046 -11.630 44323.0/ PLOG/ 0.0100 1.210E+051 -12.550 47240.0/ PLOG/ 0.1000 2.870E+054 -13.150 50702.0/ PLOG/ 1.0000 3.790E+053 -12.510 52560.0/ PLOG/ 10.0000 6.330E+046 -10.200 51441.0/ PLOG/ 20.0000 3.870E+043 -9.170 50440.0/ PLOG/ 50.0000 5.080E+038 -7.650 48713.0/ PLOG/ 100.0000 5.120E+034 -6.410 47182.0/ SC2H4OH<=>C2H5O 5.480E+045 -11.630 44328.0 PLOG/ 0.0010 5.480E+045 -11.630 44328.0/ PLOG/ 0.0100 2.540E+049 -12.370 46445.0/ PLOG/ 0.1000 1.650E+054 -13.400 50330.0/ PLOG/ 1.0000 1.810E+055 -13.310 53132.0/ PLOG/ 10.0000 4.580E+049 -11.320 52714.0/ PLOG/ 20.0000 4.110E+046 -10.330 51834.0/ PLOG/ 50.0000 6.680E+041 -8.830 50202.0/ PLOG/ 100.0000 6.540E+037 -7.580 48697.0/ SC2H4OH<=>PC2H4OH 2.650E+036 -8.860 51019.0 PLOG/ 0.0010 2.650E+036 -8.860 51019.0/ PLOG/ 0.0100 3.560E+037 -8.890 51114.0/ PLOG/ 0.1000 4.140E+039 -9.190 51912.0/ PLOG/ 1.0000 5.820E+044 -10.340 55296.0/ PLOG/ 10.0000 4.260E+048 -11.060 59458.0/ PLOG/ 20.0000 8.840E+047 -10.740 59901.0/ PLOG/ 50.0000 2.230E+045 -9.840 59604.0/ PLOG/ 100.0000 1.700E+042 -8.830 58737.0/ !REF:based on c3h6oh+o2 reaction O2C2H4OH<=>PC2H4OH+O2 3.900E+016 -1.000 30000.0 !REF: O2C2H4OH=>OH+CH2O+CH2O 3.125E+009 0.000 18900.0 !REF:da silva J. Phys. Chem. A 2009, 113, 8923-8933 SC2H4OH+O2<=>CH3CHO+HO2 5.260E+017 -1.638 869.0 PLOG/ 0.0100 5.260E+017 -1.637 838.0/ PLOG/ 0.1000 5.260E+017 -1.637 838.0/ PLOG/ 1.0000 5.280E+017 -1.638 839.0/ PLOG/ 10.0000 1.540E+018 -1.771 1120.0/ PLOG/ 100.0000 3.780E+020 -2.429 3090.0/ SC2H4OH+O2<=>C2H3OH+HO2 5.512E+003 2.495 -414.0 PLOG/ 0.0100 5.120E+002 2.496 -414.0/ PLOG/ 0.1000 5.330E+002 2.490 -402.0/ PLOG/ 1.0000 7.620E+002 2.446 -296.0/ PLOG/ 10.0000 8.920E+003 2.146 470.0/ PLOG/ 100.0000 4.380E+005 1.699 2330.0/ !REF: Saxena et al. proceedings. 32 123-130 (2009) CH3COCH3<=>CH3CO+CH3 2.050E+058 -12.796 100030.1 PLOG/ 0.0100 2.050E+058 -12.796 100030.1/ PLOG/ 0.1000 3.300E+051 -10.574 98221.2/ PLOG/ 1.0000 1.310E+042 -7.657 94660.6/ PLOG/ 10.0000 2.160E+033 -4.989 90916.5/ PLOG/ 100.0000 9.400E+028 -3.669 89022.8/ !REF:estimate CH3COCH3+OH<=>CH3COCH2+H2O 1.250E+005 2.483 445.0 !REF:Curran estimate CH3COCH3+H<=>CH3COCH2+H2 9.800E+005 2.430 5160.0 !REF:fit to data on NIST Standard Reference Database 17 -2Q98 CH3COCH3+O<=>CH3COCH2+OH 5.130E+011 0.211 4890.0 !REF: CH3COCH3+CH3<=>CH3COCH2+CH4 3.960E+011 0.000 9784.0 !REF:estimate CH3COCH3+CH3O<=>CH3COCH2+CH3OH 4.340E+011 0.000 6460.0 !REF:A-factor by analogy with c2h6+o2 and Ea from DHrxn CH3COCH3+O2<=>CH3COCH2+HO2 6.030E+013 0.000 48500.0 !REF:analogy to ethane CH3COCH3+HO2<=>CH3COCH2+H2O2 1.700E+013 0.000 20460.0 CH3COCH3+CH3O2<=>CH3COCH2+CH3O2H 1.700E+013 0.000 20460.0 !REF:WJP: based on ch3+c2h4 addition, Curran IJCK 2006 CH2CO+CH3<=>CH3COCH2 1.760E+004 2.480 6130.0 !REF: CH3COCH2+O2<=>CH3COCH2O2 1.200E+011 0.000 -1100.0 !REF:westbrook estimate CH3COCH3+CH3COCH2O2<=>CH3COCH2+C3KET21 1.000E+011 0.000 5000.0 CH2O+CH3COCH2O2<=>HCO+C3KET21 1.288E+011 0.000 9000.0 HO2+CH3COCH2O2<=>C3KET21+O2 1.000E+012 0.000 0.0 !REF:estimate C2H3+HCO<=>C2H3CHO 1.810E+013 0.000 0.0 !REF:based on ch3cho+h C2H3CHO+H<=>C2H3CO+H2 1.340E+013 0.000 3300.0 C2H3CHO+O<=>C2H3CO+OH 5.940E+012 0.000 1868.0 !REF:Taylor et al. 1996 C2H3CHO+OH<=>C2H3CO+H2O 9.240E+006 1.500 -962.0 C2H3CHO+O2<=>C2H3CO+HO2 1.005E+013 0.000 40700.0 !REF:Based on ch3cho+ho2 C2H3CHO+HO2<=>C2H3CO+H2O2 3.010E+012 0.000 11920.0 C2H3CHO+CH3<=>C2H3CO+CH4 2.608E+006 1.780 5911.0 !REF:analogy with acetaldehyde. C2H3CHO+C2H3<=>C2H3CO+C2H4 1.740E+012 0.000 8440.0 !REF:analogy with ch3cho+ch3o C2H3CHO+CH3O<=>C2H3CO+CH3OH 1.000E+012 0.000 3300.0 !REF:based on ch3cho+ho2 C2H3CHO+CH3O2<=>C2H3CO+CH3O2H 3.010E+012 0.000 11920.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) C2H3+CO<=>C2H3CO 1.510E+011 0.000 4810.0 !REF: C2H5+HCO<=>C2H5CHO 1.810E+013 0.000 0.0 !REF:analogy with ch3cho+h C2H5CHO+H<=>C2H5CO+H2 4.000E+013 0.000 4200.0 !REF:analogy with ch3cho+o C2H5CHO+O<=>C2H5CO+OH 5.000E+012 0.000 1790.0 !REF:Estimate C2H5CHO+OH<=>C2H5CO+H2O 2.690E+010 0.760 -340.0 !REF:fit to data on NIST Standard Reference Database 17 -2Q98 C2H5CHO+CH3<=>C2H5CO+CH4 2.608E+006 1.780 5911.0 !REF:analogy with ch3cho+ho2 C2H5CHO+HO2<=>C2H5CO+H2O2 2.800E+012 0.000 13600.0 !REF:!analogy with ch3cho+ch3o C2H5CHO+CH3O<=>C2H5CO+CH3OH 1.000E+012 0.000 3300.0 !REF:analogy with ch3cho+ho2 C2H5CHO+CH3O2<=>C2H5CO+CH3O2H 3.010E+012 0.000 11920.0 !REF:acetaldehyde analog C2H5CHO+C2H5<=>C2H5CO+C2H6 1.000E+012 0.000 8000.0 C2H5CHO+C2H5O<=>C2H5CO+C2H5OH 6.026E+011 0.000 3300.0 !REF:Based on ch3cho+ho2 C2H5CHO+C2H5O2<=>C2H5CO+C2H5O2H 3.010E+012 0.000 11920.0 !REF:Estimate C2H5CHO+O2<=>C2H5CO+HO2 1.005E+013 0.000 40700.0 !REF:Based on ch3cho+ho2 C2H5CHO+CH3CO3<=>C2H5CO+CH3CO3H 3.010E+012 0.000 11920.0 !REF:!Analogy with acetaldehyde C2H5CHO+C2H3<=>C2H5CO+C2H4 1.700E+012 0.000 8440.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) C2H5+CO<=>C2H5CO 1.510E+011 0.000 4810.0 !REF:Cook et al. j. phys. chem a 2009, 113, 9974-9980 CH3OCH3(+M)<=>CH3+CH3O(+M) 4.380E+021 -1.570 83890.0 LOW/ 7.520E+015 0.000 42790.0/ TROE/ 4.540E-001 1.000E-030 2.510E+003/ !REF:Arif M, et al., J. PHYS. CHEM. A, 101, 13, 2436-2441 (1997). CH3OCH3+OH<=>CH3OCH2+H2O 6.324E+006 2.000 -651.7 !REF:curran, fit to NIST database CH3OCH3+H<=>CH3OCH2+H2 7.721E+006 2.090 3384.0 !REF:Curran 08 NIST fit CH3OCH3+O<=>CH3OCH2+OH 7.750E+008 1.360 2250.0 !REF:Based on J. Aguilera-Iparraguirre et al !REF:J Phys Chem A (2008) 112(30): 7047-7054. !REF:The A-factor for abstraction by ho2 and ch3o2 was multiplied by 0.5 CH3OCH3+HO2<=>CH3OCH2+H2O2 8.670E+002 3.010 12090.0 CH3OCH3+CH3O2<=>CH3OCH2+CH3O2H 3.120E+002 3.120 13190.0 !REF: CH3OCH3+CH3<=>CH3OCH2+CH4 1.445E-006 5.730 5700.0 CH3OCH3+O2<=>CH3OCH2+HO2 4.100E+013 0.000 44910.0 !REF:Estimate CH3OCH3+CH3O<=>CH3OCH2+CH3OH 6.020E+011 0.000 4074.0 !REF: CH3OCH3+CH3OCH2O2<=>CH3OCH2+CH3OCH2O2H 5.000E+012 0.000 17690.0 CH3OCH3+O2CHO<=>CH3OCH2+HO2CHO 4.425E+004 2.600 13910.0 CH3OCH3+OCHO<=>CH3OCH2+HOCHO 1.000E+013 0.000 17690.0 CH3OCH2<=>CH2O+CH3 1.600E+013 0.000 25500.0 !REF:Estimate CH3OCH2+CH3O<=>CH3OCH3+CH2O 2.410E+013 0.000 0.0 CH3OCH2+CH2O<=>CH3OCH3+HCO 5.490E+003 2.800 5862.0 CH3OCH2+CH3CHO<=>CH3OCH3+CH3CO 1.260E+012 0.000 8499.0 CH3OCH2+O2<=>CH3OCH2O2 2.000E+012 0.000 0.0 !REF:!ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) !REF:!1/ 2 ch3o2+ch2o<=>ch3o2h+hco CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO 1.000E+012 0.000 11660.0 !REF:Estimate CH3OCH2O2+CH3CHO<=>CH3OCH2O2H+CH3CO 2.800E+012 0.000 13600.0 CH3OCH2O2+CH3OCH2O2=>O2+CH3OCH2O+CH3OCH2O 1.547E+023 -4.500 0.0 CH3OCH2O+OH<=>CH3OCH2O2H 2.000E+013 0.000 0.0 CH3O+CH2O<=>CH3OCH2O 1.000E+011 0.000 7960.0 CH3OCH2O+O2<=>CH3OCHO+HO2 5.000E+010 0.000 500.0 !REF: CH3OCHO+H<=>CH3OCH2O 1.000E+013 0.000 7838.0 !REF:Estimate Ea equals deltaH+RS+Eabs CH3OCH2O2<=>CH2OCH2O2H 6.000E+010 0.000 21580.0 !REF: Estimate Ea<=>deltaU+Eaddn. CH2OCH2O2H=>OH+CH2O+CH2O 1.500E+013 0.000 20760.0 !REF:Estimate CH2OCH2O2H+O2<=>O2CH2OCH2O2H 7.000E+011 0.000 0.0 O2CH2OCH2O2H<=>HO2CH2OCHO+OH 4.000E+010 0.000 18580.0 HO2CH2OCHO<=>OCH2OCHO+OH 2.000E+016 0.000 40500.0 !REF:wkm recommendation 8/ 9/ 2010 !REF:Estimate CH2O+OCHO<=>OCH2OCHO 1.250E+011 0.000 11900.0 OCH2OCHO<=>HOCH2OCO 1.000E+011 0.000 14000.0 HOCH2O+CO<=>HOCH2OCO 1.500E+011 0.000 4800.0 CH2OH+CO2<=>HOCH2OCO 1.500E+011 0.000 35720.0 !REF:Fisher, E.M. et al., Proc. Comb. Inst., Vol. 28, 2000. CH2OCHO+H<=>CH3OCHO 1.000E+014 0.000 0.0 CH3OCO+H<=>CH3OCHO 1.000E+014 0.000 0.0 !REF:Estimate CH3OCHO(+M)<=>CH3OH+CO(+M) 1.000E+014 0.000 62500.0 LOW/ 6.143E+060 -12.070 75400.0/ TROE/ 7.800E-001 8.280E+009 4.389E+002 6.700E+008/ !REF:Fisher, E.M. et al., Proc. Comb. Inst., Vol. 28, 2000. CH3O+HCO<=>CH3OCHO 3.000E+013 0.000 0.0 !REF:Estimate CH3+OCHO<=>CH3OCHO 1.000E+013 0.000 0.0 CH3OCHO+O2<=>CH3OCO+HO2 1.000E+013 0.000 49700.0 CH3OCHO+O2<=>CH2OCHO+HO2 2.050E+013 0.000 52000.0 !REF:Anology to propane CH3OCHO+OH<=>CH3OCO+H2O 1.580E+007 1.800 934.0 CH3OCHO+OH<=>CH2OCHO+H2O 5.270E+009 0.970 1586.0 !REF:Curran estimate Tsang '88 primary H CH3OCHO+HO2<=>CH3OCO+H2O2 4.820E+003 2.600 13910.0 !REF:Curran estimate Tsang '88 secondary H CH3OCHO+HO2<=>CH2OCHO+H2O2 2.380E+004 2.550 16490.0 !REF:Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) CH3OCHO+O<=>CH3OCO+OH 2.755E+005 2.450 2830.0 !REF: fit to Cohen/ Westberg '86 CH3OCHO+O<=>CH2OCHO+OH 9.800E+005 2.430 4750.0 !REF:1/ 2 Tsang's c3h8+h !REF:Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) CH3OCHO+H<=>CH3OCO+H2 6.500E+005 2.400 4471.0 CH3OCHO+H<=>CH2OCHO+H2 6.650E+005 2.540 6756.0 !REF:c3h8+ch3<=>ic3h7+ch4 !REF:Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) CH3OCHO+CH3<=>CH3OCO+CH4 7.550E-001 3.460 5481.0 !REF:c3h8+ch3<=>nc3h7+ch4 !REF:Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) CH3OCHO+CH3<=>CH2OCHO+CH4 4.520E-001 3.650 7154.0 !REF:Estimate CH3OCHO+CH3O<=>CH3OCO+CH3OH 5.480E+011 0.000 5000.0 CH3OCHO+CH3O<=>CH2OCHO+CH3OH 2.170E+011 0.000 6458.0 !REF:Anology with ho2 CH3OCHO+CH3O2<=>CH3OCO+CH3O2H 4.820E+003 2.600 13910.0 CH3OCHO+CH3O2<=>CH2OCHO+CH3O2H 2.380E+004 2.550 16490.0 !REF:c3h8+hco !REF:Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) CH3OCHO+HCO<=>CH3OCO+CH2O 5.400E+006 1.900 17010.0 CH3OCHO+HCO<=>CH2OCHO+CH2O 1.025E+005 2.500 18430.0 !REF:Fisher, E.M. et al., Proc. Comb. Inst., Vol. 28, 2000. CH3OCO<=>CH2OCHO 1.629E+012 -0.180 40670.0 !REF:Pierre Glaude's rates CH3+CO2<=>CH3OCO 4.760E+007 1.540 34700.0 CH3O+CO<=>CH3OCO 1.550E+006 2.020 5730.0 !REF: Curran estimate CH2O+HCO<=>CH2OCHO 1.500E+011 0.000 11900.0 !REF:Oehschlaeger et al., Proc Comb Inst 30 (2005) 1119-1127 C3H8(+M)<=>CH3+C2H5(+M) 1.290E+037 -5.840 97380.0 LOW/ 5.640E+074 -15.740 98714.0/ TROE/ 3.100E-001 5.000E+001 3.000E+003 9.000E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !REF:Estimate NC3H7+H<=>C3H8 1.000E+014 0.000 0.0 !REF:Estimate IC3H7+H<=>C3H8 1.000E+014 0.000 0.0 !REF: C3H8+O2<=>IC3H7+HO2 2.000E+013 0.000 49640.0 C3H8+O2<=>NC3H7+HO2 6.000E+013 0.000 52290.0 H+C3H8<=>H2+IC3H7 1.300E+006 2.400 4471.0 H+C3H8<=>H2+NC3H7 3.490E+005 2.690 6450.0 C3H8+O<=>IC3H7+OH 5.490E+005 2.500 3140.0 C3H8+O<=>NC3H7+OH 3.710E+006 2.400 5505.0 C3H8+OH<=>NC3H7+H2O 1.054E+010 0.970 1586.0 C3H8+OH<=>IC3H7+H2O 4.670E+007 1.610 -35.0 !REF:J. Aguilera-Iparraguirre et al. J Phys Chem A (2008) 112(30): 7047-7054. C3H8+HO2<=>IC3H7+H2O2 6.320E+001 3.370 13720.0 C3H8+HO2<=>NC3H7+H2O2 4.080E+001 3.590 17160.0 !REF:fit to Nist database CH3+C3H8<=>CH4+IC3H7 6.400E+004 2.170 7520.0 !REF:Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) CH3+C3H8<=>CH4+NC3H7 9.040E-001 3.650 7154.0 !REF:From hautman, d. j., santoro, r. j., dryer, f. l., !REF:and glassman, i., to be published. IC3H7+C3H8<=>NC3H7+C3H8 3.000E+010 0.000 12900.0 C2H3+C3H8<=>C2H4+IC3H7 1.000E+011 0.000 10400.0 C2H3+C3H8<=>C2H4+NC3H7 1.000E+011 0.000 10400.0 C2H5+C3H8<=>C2H6+IC3H7 1.000E+011 0.000 10400.0 C2H5+C3H8<=>C2H6+NC3H7 1.000E+011 0.000 10400.0 !REF:Dagaut et al., CST 71, 111(1990) C3H8+C3H5-A<=>NC3H7+C3H6 7.940E+011 0.000 20500.0 C3H8+C3H5-A<=>IC3H7+C3H6 7.940E+011 0.000 16200.0 !REF:Dryer estimate C3H8+CH3O<=>NC3H7+CH3OH 3.000E+011 0.000 7000.0 C3H8+CH3O<=>IC3H7+CH3OH 3.000E+011 0.000 7000.0 !REF:J. Aguilera-Iparraguirre et al. J Phys Chem A (2008) 112(30): 7047-7054. !REF:Scaled as per carstensen et al CH3O2+C3H8<=>CH3O2H+NC3H7 1.386E+000 3.970 18280.0 CH3O2+C3H8<=>CH3O2H+IC3H7 1.019E+001 3.580 14810.0 C2H5O2+C3H8<=>C2H5O2H+NC3H7 1.386E+000 3.970 18280.0 C2H5O2+C3H8<=>C2H5O2H+IC3H7 1.019E+001 3.580 14810.0 !REF:analogy to c2h6+ho2 NC3H7O2+C3H8<=>NC3H7O2H+NC3H7 1.700E+013 0.000 20460.0 !REF:walker, r. w., reaction kinetics, !REF:vol. 1, s. p. r. chemical society, 1975 NC3H7O2+C3H8<=>NC3H7O2H+IC3H7 2.000E+012 0.000 17000.0 !REF:analogy to c2h6+ho2 IC3H7O2+C3H8<=>IC3H7O2H+NC3H7 1.700E+013 0.000 20460.0 !REF:walker, r. w., reaction kinetics, !REF:vol. 1, s. p. r. chemical society, 1975 IC3H7O2+C3H8<=>IC3H7O2H+IC3H7 2.000E+012 0.000 17000.0 C3H8+CH3CO3<=>IC3H7+CH3CO3H 2.000E+012 0.000 17000.0 !REF:analogy to c2h6+ho2 C3H8+CH3CO3<=>NC3H7+CH3CO3H 1.700E+013 0.000 20460.0 C3H8+O2CHO<=>NC3H7+HO2CHO 5.520E+004 2.550 16480.0 C3H8+O2CHO<=>IC3H7+HO2CHO 1.475E+004 2.600 13910.0 !REF:Curran Inc. Int J Chem Kinet 38: 250?75, 2006 H+C3H6<=>IC3H7 4.240E+011 0.510 1230.0 !REF:Glaude,P.A. et al,Proc. combust. inst IC3H7+H<=>C2H5+CH3 2.000E+013 0.000 0.0 IC3H7+O2<=>C3H6+HO2 4.500E-019 0.000 5020.0 !REF:Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) IC3H7+OH<=>C3H6+H2O 2.410E+013 0.000 0.0 IC3H7+O<=>CH3COCH3+H 4.818E+013 0.000 0.0 IC3H7+O<=>CH3CHO+CH3 4.818E+013 0.000 0.0 !REF:ref:Curran Inc. Int J Chem Kinet 38: 250?75, 2006 CH3+C2H4<=>NC3H7 1.760E+004 2.480 6130.0 H+C3H6<=>NC3H7 2.500E+011 0.510 2620.0 NC3H7+O2<=>C3H6+HO2 3.000E-019 0.000 3000.0 !REF:analogy with acetaldehyde C2H5CHO+NC3H7<=>C2H5CO+C3H8 1.700E+012 0.000 8440.0 C2H5CHO+IC3H7<=>C2H5CO+C3H8 1.700E+012 0.000 8440.0 C2H5CHO+C3H5-A<=>C2H5CO+C3H6 1.700E+012 0.000 8440.0 !REF:laskin et al. ijck 32 589-614 2000 C2H3+CH3(+M)<=>C3H6(+M) 2.500E+013 0.000 0.0 LOW/ 4.270E+058 -11.940 9769.8/ TROE/ 1.750E-001 1.341E+003 6.000E+004 1.014E+004/ C3H5-A+H(+M)<=>C3H6(+M) 2.000E+014 0.000 0.0 LOW/ 1.330E+060 -12.000 5967.8/ TROE/ 2.000E-002 1.097E+003 1.097E+003 6.860E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ C3H6<=>C3H5-S+H 7.710E+069 -16.090 140000.0 C3H6<=>C3H5-T+H 5.620E+071 -16.580 139300.0 !REF:!From Koert et al. energy & fuels Vol 6: 485-493 1992 C3H6+O<=>C2H5+HCO 1.580E+007 1.760 -1216.0 C3H6+O=>CH2CO+CH3+H 2.500E+007 1.760 76.0 C3H6+O=>CH3CHCO+H+H 2.500E+007 1.760 76.0 C3H6+O<=>C3H5-A+OH 5.240E+011 0.700 5884.0 C3H6+O<=>C3H5-S+OH 1.200E+011 0.700 8959.0 C3H6+O<=>C3H5-T+OH 6.030E+010 0.700 7632.0 !REF:Updated based on Hanson's total rate C3H6+OH<=>C3H5-A+H2O 1.970E+006 2.200 540.0 C3H6+OH<=>C3H5-S+H2O 2.110E+006 2.000 2778.0 C3H6+OH<=>C3H5-T+H2O 1.110E+006 2.000 1451.0 !REF:Scott and Walker C&F 129(4) 365--377 2002 C3H6+HO2<=>C3H5-A+H2O2 2.700E+004 2.500 12340.0 C3H6+HO2<=>C3H5-S+H2O2 1.800E+004 2.500 27620.0 C3H6+HO2<=>C3H5-T+H2O2 9.000E+003 2.500 23590.0 !REF:laskin et al ijck 32 589-614 2000 C3H6+H<=>C3H5-A+H2 1.730E+005 2.500 2492.0 C3H6+H<=>C3H5-S+H2 8.040E+005 2.500 12280.0 C3H6+H<=>C3H5-T+H2 4.050E+005 2.500 9794.0 !REF:laskin et al ijck 32 589-614 2000 !REF:original:Tsang, W. J.Phys.Chem.Ref.Data 1991, 20, 221. C3H6+H<=>C2H4+CH3 8.800E+016 -1.050 6461.0 PLOG/ 0.1000 8.800E+016 -1.050 6461.0/ PLOG/ 1.0000 8.000E+021 -2.390 11180.0/ PLOG/ 10.0000 3.300E+024 -3.040 15610.0/ !REF: C3H6+O2<=>C3H5-A+HO2 4.000E+012 0.000 39900.0 C3H6+O2<=>C3H5-S+HO2 2.000E+012 0.000 62900.0 C3H6+O2<=>C3H5-T+HO2 1.400E+012 0.000 60700.0 !REF:Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) C3H6+CH3<=>C3H5-A+CH4 2.210E+000 3.500 5675.0 C3H6+CH3<=>C3H5-S+CH4 1.348E+000 3.500 12850.0 C3H6+CH3<=>C3H5-T+CH4 8.400E-001 3.500 11660.0 !REF:!allara, d. l. and shaw, r., j. phys. chem. ref. data 9, 523 (1980) C3H6+C2H5<=>C3H5-A+C2H6 1.000E+011 0.000 9800.0 !REF:analogy to c3h6+ho2 C3H6+CH3CO3<=>C3H5-A+CH3CO3H 3.240E+011 0.000 14900.0 C3H6+CH3O2<=>C3H5-A+CH3O2H 3.240E+011 0.000 14900.0 !REF: C3H6+HO2<=>C3H6O1-2+OH 1.290E+012 0.000 14900.0 !REF:Analogy to c3h6+ho2 C3H6+C2H5O2<=>C3H5-A+C2H5O2H 3.240E+011 0.000 14900.0 C3H6+NC3H7O2<=>C3H5-A+NC3H7O2H 3.240E+011 0.000 14900.0 C3H6+IC3H7O2<=>C3H5-A+IC3H7O2H 3.240E+011 0.000 14900.0 C3H6+OH<=>C3H6OH 9.930E+011 0.000 -960.0 !REF:wilk, cernansky, pitz, and westbrook, C&F 1988. C3H6OH+O2<=>HOC3H6O2 1.200E+011 0.000 -1100.0 !REF: HOC3H6O2=>CH3CHO+CH2O+OH 1.250E+010 0.000 18900.0 !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C2H2+CH3<=>C3H5-A 8.200E+053 -13.320 33200.0 PLOG/ 0.1000 8.200E+053 -13.320 33200.0/ PLOG/ 1.0000 2.680E+053 -12.820 35730.0/ PLOG/ 2.0000 3.640E+052 -12.460 36127.0/ PLOG/ 5.0000 1.040E+051 -11.890 36476.0/ PLOG/ 10.0000 4.400E+049 -11.400 36700.0/ PLOG/ 100.0000 3.800E+044 -9.630 37600.0/ !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C3H4-A+H<=>C3H5-A 9.600E+061 -14.670 26000.0 PLOG/ 0.1000 9.600E+061 -14.670 26000.0/ PLOG/ 1.0000 1.520E+059 -13.540 26949.0/ PLOG/ 2.0000 3.780E+057 -12.980 26785.0/ PLOG/ 5.0000 7.340E+054 -12.090 26187.0/ PLOG/ 10.0000 2.400E+052 -11.300 25400.0/ PLOG/ 100.0000 6.900E+041 -8.060 21300.0/ !REF:Glaude,P.A. et al,Proc. combust. inst C3H5-A+HO2<=>C3H5O+OH 7.000E+012 0.000 -1000.0 C3H5-A+CH3O2<=>C3H5O+CH3O 7.000E+012 0.000 -1000.0 !REF:Klippenstein & Harding 2007 C3H5-A+H<=>C3H4-A+H2 1.232E+003 3.035 2582.0 !REF:Tsang, W. J.Phys.Chem.Ref.Data 1991, 20, 221. C3H5-A+O<=>C2H3CHO+H 6.000E+013 0.000 0.0 !REF:Tsang, W. J.Phys.Chem.Ref.Data 1991, 20, 221. C3H5-A+OH=>C2H3CHO+H+H 5.300E+037 -6.710 29306.0 PLOG/ 0.1000 5.300E+037 -6.710 29306.0/ PLOG/ 1.0000 4.200E+032 -5.160 30126.0/ PLOG/ 10.0000 1.600E+020 -1.560 26330.0/ !REF:Tsang, W. J.Phys.Chem.Ref.Data 1991, 20, 221. C3H5-A+OH<=>C3H4-A+H2O 6.000E+012 0.000 0.0 !REF:laskin et al. ijck 32 589-614 2000 C3H5-A+CH3<=>C3H4-A+CH4 3.000E+012 -0.320 -131.0 !REF:Dagaut, P. et al., CST 71, 111(1990). C3H5-A+C2H5<=>C2H6+C3H4-A 4.000E+011 0.000 0.0 C3H5-A+C2H5<=>C2H4+C3H6 4.000E+011 0.000 0.0 C3H5-A+C2H3<=>C2H4+C3H4-A 1.000E+012 0.000 0.0 !REF:!wang, J. Phys. Chem. Ref. Data 20, 221-273, (1991) C3H5-A+C3H5-A<=>C3H4-A+C3H6 8.430E+010 0.000 -262.0 !REF:laskin et al. ijck 32 589-614 2000 C3H5-A+O2<=>C3H4-A+HO2 4.990E+015 -1.400 22428.0 PLOG/ 1.0000 4.990E+015 -1.400 22428.0/ PLOG/ 10.0000 2.180E+021 -2.850 30755.0/ C3H5-A+O2<=>CH3CO+CH2O 1.190E+015 -1.010 20128.0 PLOG/ 1.0000 1.190E+015 -1.010 20128.0/ PLOG/ 10.0000 7.140E+015 -1.210 21046.0/ C3H5-A+O2<=>C2H3CHO+OH 1.820E+013 -0.410 22859.0 PLOG/ 1.0000 1.820E+013 -0.410 22859.0/ PLOG/ 10.0000 2.470E+013 -0.450 23017.0/ !REF:laskin et al. ijck 32 589-614 2000 C3H5-A+HCO<=>C3H6+CO 6.000E+013 0.000 0.0 C2H3+CH3<=>C3H5-A+H 1.500E+024 -2.830 18618.0 !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C3H5-A<=>C3H5-T 3.900E+059 -15.420 75400.0 PLOG/ 0.1000 3.900E+059 -15.420 75400.0/ PLOG/ 1.0000 7.060E+056 -14.080 75868.0/ PLOG/ 2.0000 4.800E+055 -13.590 75949.0/ PLOG/ 5.0000 4.860E+053 -12.810 75883.0/ PLOG/ 10.0000 6.400E+051 -12.120 75700.0/ PLOG/ 100.0000 2.800E+043 -9.270 74000.0/ !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C3H5-A<=>C3H5-S 1.300E+055 -14.530 73800.0 PLOG/ 0.1000 1.300E+055 -14.530 73800.0/ PLOG/ 1.0000 5.000E+051 -13.020 73300.0/ PLOG/ 10.0000 9.700E+048 -11.730 73700.0/ PLOG/ 100.0000 4.860E+044 -9.840 73400.0/ !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C2H2+CH3<=>C3H5-S 1.400E+032 -7.140 10000.0 PLOG/ 0.1000 1.400E+032 -7.140 10000.0/ PLOG/ 1.0000 3.200E+035 -7.760 13300.0/ PLOG/ 10.0000 2.400E+038 -8.210 17100.0/ PLOG/ 100.0000 1.400E+039 -8.060 20200.0/ !REF:laskin et al. ijck 32 589-614 2000 C3H5-S+O2<=>CH3CHO+HCO 1.000E+011 0.000 0.0 !REF:Dagaut, P. et al., CST 71, 111(1990). C3H5-S+H<=>C3H4-A+H2 3.333E+012 0.000 0.0 C3H5-S+CH3<=>C3H4-A+CH4 1.000E+011 0.000 0.0 !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C2H2+CH3<=>C3H5-T 6.800E+020 -4.160 18000.0 PLOG/ 0.1000 6.800E+020 -4.160 18000.0/ PLOG/ 1.0000 4.990E+022 -4.390 18850.0/ PLOG/ 2.0000 6.000E+023 -4.600 19571.0/ PLOG/ 5.0000 7.310E+025 -5.060 21150.0/ PLOG/ 10.0000 9.300E+027 -5.550 22900.0/ PLOG/ 100.0000 3.800E+036 -7.580 31300.0/ !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C3H4-A+H<=>C3H5-T 9.200E+038 -8.650 7000.0 PLOG/ 0.1000 9.200E+038 -8.650 7000.0/ PLOG/ 1.0000 9.460E+042 -9.430 11190.0/ PLOG/ 2.0000 8.470E+043 -9.590 12462.0/ PLOG/ 5.0000 6.980E+044 -9.700 14032.0/ PLOG/ 10.0000 1.500E+045 -9.690 15100.0/ PLOG/ 100.0000 1.800E+043 -8.780 16800.0/ !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C3H4-P+H<=>C3H5-T 4.600E+044 -10.210 10200.0 PLOG/ 0.1000 4.600E+044 -10.210 10200.0/ PLOG/ 1.0000 1.660E+047 -10.580 13690.0/ PLOG/ 2.0000 5.040E+047 -10.610 14707.0/ PLOG/ 5.0000 9.620E+047 -10.550 15910.0/ PLOG/ 10.0000 7.000E+047 -10.400 16600.0/ PLOG/ 100.0000 3.200E+044 -9.110 17400.0/ !REF:laskin et al. ijck 32 589-614 2000 C3H5-S+H<=>C3H4-P+H2 3.340E+012 0.000 0.0 C3H5-S+O<=>C2H4+HCO 6.000E+013 0.000 0.0 C3H5-S+OH=>C2H4+HCO+H 5.000E+012 0.000 0.0 C3H5-S+HO2=>C2H4+HCO+OH 2.000E+013 0.000 0.0 C3H5-S+HCO<=>C3H6+CO 9.000E+013 0.000 0.0 C3H5-S+CH3<=>C3H4-P+CH4 1.000E+011 0.000 0.0 !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C3H5-T<=>C3H5-S 1.600E+044 -12.160 52200.0 PLOG/ 0.1000 1.600E+044 -12.160 52200.0/ PLOG/ 1.0000 1.500E+048 -12.710 53900.0/ PLOG/ 10.0000 5.100E+052 -13.370 57200.0/ PLOG/ 100.0000 5.800E+051 -12.430 59200.0/ !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C3H4-A+H<=>C3H5-S 1.100E+030 -6.520 15200.0 PLOG/ 0.1000 1.100E+030 -6.520 15200.0/ PLOG/ 1.0000 5.400E+029 -6.090 16300.0/ PLOG/ 10.0000 2.600E+031 -6.230 18700.0/ PLOG/ 100.0000 3.200E+031 -5.880 21500.0/ !REF:ziegler et al. j. anal.apply.pyrolysis 73 212-230 (2005) C3H4-A+C3H4-A<=>C3H5-A+C3H3 5.000E+014 0.000 64746.7 !REF:Glaude,P.A. et al,Proc. combust. inst C3H5-T+O2<=>C3H4-A+HO2 1.890E+030 -5.590 15540.0 C3H5-T+O2<=>CH3COCH2+O 3.810E+017 -1.360 5580.0 !REF:laskin et al. ijck 32 589-614 2000 C3H5-T+O2<=>CH3CO+CH2O 1.000E+011 0.000 0.0 !REF:laskin et al. ijck 32 589-614 2000 C3H5-T+H<=>C3H4-P+H2 3.340E+012 0.000 0.0 C3H5-T+CH3<=>C3H4-P+CH4 1.000E+011 0.000 0.0 !REF:laskin et al. ijck 32 589-614 2000 C3H5-T+O<=>CH3+CH2CO 6.000E+013 0.000 0.0 C3H5-T+OH=>CH3+CH2CO+H 5.000E+012 0.000 0.0 C3H5-T+HO2=>CH3+CH2CO+OH 2.000E+013 0.000 0.0 C3H5-T+HCO<=>C3H6+CO 9.000E+013 0.000 0.0 !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C3H4-P<=>C3H4-A 6.400E+061 -14.590 88200.0 PLOG/ 0.1000 6.400E+061 -14.590 88200.0/ PLOG/ 0.4000 5.810E+062 -14.630 91211.0/ PLOG/ 1.0000 5.150E+060 -13.930 91117.0/ PLOG/ 2.0000 7.640E+059 -13.590 91817.0/ PLOG/ 5.0000 3.120E+058 -13.070 92680.0/ PLOG/ 10.0000 1.900E+057 -12.620 93300.0/ PLOG/ 100.0000 1.400E+052 -10.860 95400.0/ !REF:laskin et al. ijck 32 589-614 2000 C3H3+HO2<=>C3H4-A+O2 3.000E+011 0.000 0.0 !REF:Dagaut, P. et al., CST 71, 111(1990). C3H4-A+HO2=>CH2CO+CH2+OH 4.000E+012 0.000 19000.0 C3H4-A+OH<=>CH2CO+CH3 3.120E+012 0.000 -397.0 !REF:laskin et al. ijck 32 589-614 2000 C3H4-A+OH<=>C3H3+H2O 5.300E+006 2.000 2000.0 C3H4-A+O<=>C2H4+CO 2.000E+007 1.800 1000.0 !REF:Dagaut, P. et al., CST 71, 111(1990). C3H4-A+O<=>C2H2+CH2O 3.000E-003 4.610 -4243.0 !REF:laskin et al. ijck 32 589-614 2000 C3H4-A+H<=>C3H3+H2 1.300E+006 2.000 5500.0 C3H4-A+CH3<=>C3H3+CH4 1.300E+012 0.000 7700.0 !REF:Dagaut, P. et al., CST 71, 111(1990). C3H4-A+C3H5-A<=>C3H3+C3H6 2.000E+011 0.000 7700.0 !REF:laskin et al. ijck 32 589-614 2000 C3H4-A+C2H<=>C2H2+C3H3 1.000E+013 0.000 0.0 !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C3H4-P<=>CC3H4 3.400E+046 -10.970 68900.0 PLOG/ 0.1000 3.400E+046 -10.970 68900.0/ PLOG/ 0.4000 2.840E+045 -10.450 69284.0/ PLOG/ 1.0000 1.200E+044 -9.920 69250.0/ PLOG/ 2.0000 5.470E+042 -9.430 69089.0/ PLOG/ 5.0000 3.920E+040 -8.690 68706.0/ PLOG/ 10.0000 5.300E+038 -8.060 68300.0/ PLOG/ 100.0000 2.800E+031 -5.690 66400.0/ !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C3H4-P+H<=>C3H4-A+H 2.300E+015 -0.260 7600.0 PLOG/ 0.1000 2.300E+015 -0.260 7600.0/ PLOG/ 1.0000 6.270E+017 -0.910 10079.0/ PLOG/ 2.0000 1.500E+018 -1.000 10756.0/ PLOG/ 5.0000 1.930E+018 -1.010 11523.0/ PLOG/ 10.0000 3.100E+022 -2.180 14800.0/ PLOG/ 100.0000 6.400E+027 -3.580 21200.0/ !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C3H4-P+H<=>C3H5-S 1.000E+025 -5.000 1800.0 PLOG/ 0.1000 1.000E+025 -5.000 1800.0/ PLOG/ 1.0000 5.500E+028 -5.740 4300.0/ PLOG/ 10.0000 1.000E+034 -6.880 8900.0/ PLOG/ 100.0000 9.700E+037 -7.630 13800.0/ !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C3H4-P+H<=>C3H5-A 1.100E+060 -14.560 28100.0 PLOG/ 0.1000 1.100E+060 -14.560 28100.0/ PLOG/ 1.0000 4.910E+060 -14.370 31644.0/ PLOG/ 2.0000 3.040E+060 -14.190 32642.0/ PLOG/ 5.0000 9.020E+059 -13.890 33953.0/ PLOG/ 10.0000 2.200E+059 -13.610 34900.0/ PLOG/ 100.0000 1.600E+055 -12.070 37500.0/ !REF:laskin et al. ijck 32 589-614 2000 C3H4-P+H<=>C3H3+H2 1.300E+006 2.000 5500.0 !REF:laskin et al. ijck 32 589-614 2000 C3H4-P+C3H3<=>C3H4-A+C3H3 6.140E+006 1.740 10450.0 !REF:laskin et al. ijck 32 589-614 2000 C3H4-P+O<=>HCCO+CH3 7.300E+012 0.000 2250.0 !REF:laskin et al. ijck 32 589-614 2000 C3H4-P+O<=>C2H4+CO 1.000E+013 0.000 2250.0 !REF:laskin et al. ijck 32 589-614 2000 C3H4-P+OH<=>C3H3+H2O 1.000E+006 2.000 100.0 !REF:laskin et al. ijck 32 589-614 2000 C3H4-P+C2H<=>C2H2+C3H3 1.000E+013 0.000 0.0 !REF:laskin et al. ijck 32 589-614 2000 C3H4-P+CH3<=>C3H3+CH4 1.800E+012 0.000 7700.0 !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C2H2+CH3<=>C3H4-P+H 4.500E+006 1.860 11600.0 PLOG/ 0.1000 4.500E+006 1.860 11600.0/ PLOG/ 1.0000 2.560E+009 1.100 13644.0/ PLOG/ 2.0000 2.070E+010 0.850 14415.0/ PLOG/ 5.0000 2.510E+011 0.560 15453.0/ PLOG/ 10.0000 1.100E+012 0.390 16200.0/ PLOG/ 100.0000 2.100E+012 0.370 18100.0/ !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 CC3H4<=>C3H4-A 2.300E+039 -8.810 47800.0 PLOG/ 0.1000 2.300E+039 -8.810 47800.0/ PLOG/ 0.4000 7.590E+040 -9.070 48831.0/ PLOG/ 1.0000 4.890E+041 -9.170 49594.0/ PLOG/ 2.0000 8.810E+041 -9.150 50073.0/ PLOG/ 5.0000 4.330E+041 -8.930 50475.0/ PLOG/ 10.0000 7.200E+040 -8.600 50600.0/ PLOG/ 100.0000 1.600E+035 -6.640 49500.0/ !REF:laskin et al. ijck 32 589-614 2000 C3H3+H<=>C3H4-P 1.500E+013 0.000 0.0 !REF:laskin et al. ijck 32 589-614 2000 C3H3+H<=>C3H4-A 2.500E+012 0.000 0.0 !REF:pitz estimate C2H+CH3<=>C3H4-P 8.000E+013 0.000 0.0 !REF:laskin et al. ijck 32 589-614 2000 C3H3+HO2<=>C3H4-P+O2 2.500E+012 0.000 0.0 !REF:Dagaut, P. et al., CST 71, 111(1990). C3H4-P+HO2=>C2H4+CO+OH 3.000E+012 0.000 19000.0 !REF:Dagaut, P. et al., CST 71, 111(1990). C3H4-P+OH<=>CH2CO+CH3 5.000E-004 4.500 -1000.0 C3H4-P+O<=>C2H3+HCO 3.200E+012 0.000 2010.0 !REF:Glaude,P.A. et al,Proc. combust. inst C3H4-P+O<=>C3H3+OH 7.650E+008 1.500 8600.0 !REF:Dagaut, P. et al., CST 71, 111(1990). C3H4-P+C2H3<=>C3H3+C2H4 1.000E+012 0.000 7700.0 C3H4-P+C3H5-A<=>C3H3+C3H6 1.000E+012 0.000 7700.0 !REF:laskin et al. ijck 32 589-614 2000 C3H3+O<=>CH2O+C2H 2.000E+013 0.000 0.0 !REF:laskin et al. ijck 32 589-614 2000 C3H3+O2<=>CH2CO+HCO 3.000E+010 0.000 2868.0 !REF:laskin et al. ijck 32 589-614 2000 C3H3+HO2=>OH+CO+C2H3 8.000E+011 0.000 0.0 !REF:laskin et al. ijck 32 589-614 2000 C3H3+HCO<=>C3H4-A+CO 2.500E+013 0.000 0.0 !REF:laskin et al. ijck 32 589-614 2000 C3H3+HCO<=>C3H4-P+CO 2.500E+013 0.000 0.0 !REF: C2H5+C2H<=>C3H3+CH3 1.810E+013 0.000 0.0 !REF:Dagaut, P. et al., CST 71, 111(1990). C3H4-A+HO2=>C2H4+CO+OH 1.000E+012 0.000 14000.0 C3H4-A+HO2<=>C3H3+H2O2 3.000E+013 0.000 14000.0 !REF:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 C2H2+CH3<=>C3H4-A+H 2.400E+009 0.910 20700.0 PLOG/ 0.1000 2.400E+009 0.910 20700.0/ PLOG/ 1.0000 5.140E+009 0.860 22153.0/ PLOG/ 2.0000 1.330E+010 0.750 22811.0/ PLOG/ 5.0000 9.200E+010 0.540 23950.0/ PLOG/ 10.0000 5.100E+011 0.350 25000.0/ PLOG/ 100.0000 7.300E+012 0.110 28500.0/ !REF:Estimate CH3CHCO+OH<=>C2H5+CO2 1.730E+012 0.000 -1010.0 CH3CHCO+OH<=>SC2H4OH+CO 2.000E+012 0.000 -1010.0 CH3CHCO+H<=>C2H5+CO 4.400E+012 0.000 1459.0 CH3CHCO+O<=>CH3CHO+CO 3.200E+012 0.000 -437.0 !REF: NC3H7+HO2<=>NC3H7O+OH 7.000E+012 0.000 -1000.0 IC3H7+HO2<=>IC3H7O+OH 7.000E+012 0.000 -1000.0 CH3O2+NC3H7<=>CH3O+NC3H7O 7.000E+012 0.000 -1000.0 CH3O2+IC3H7<=>CH3O+IC3H7O 7.000E+012 0.000 -1000.0 !REF: NC3H7+O2<=>NC3H7O2 4.520E+012 0.000 0.0 IC3H7+O2<=>IC3H7O2 7.540E+012 0.000 0.0 !REF:analogy to ch2o+ho2 NC3H7O2+CH2O<=>NC3H7O2H+HCO 5.600E+012 0.000 13600.0 !REF:half of ch2o+ho2 NC3H7O2+CH3CHO<=>NC3H7O2H+CH3CO 2.800E+012 0.000 13600.0 !REF:analogy to ch2o+ho2 IC3H7O2+CH2O<=>IC3H7O2H+HCO 5.600E+012 0.000 13600.0 !REF:half of ch2o+ho2 IC3H7O2+CH3CHO<=>IC3H7O2H+CH3CO 2.800E+012 0.000 13600.0 !REF: NC3H7O2+HO2<=>NC3H7O2H+O2 1.750E+010 0.000 -3275.0 IC3H7O2+HO2<=>IC3H7O2H+O2 1.750E+010 0.000 -3275.0 !REF:analogy to c2h4+ho2 C2H4+NC3H7O2<=>C2H3+NC3H7O2H 1.130E+013 0.000 30430.0 C2H4+IC3H7O2<=>C2H3+IC3H7O2H 1.130E+013 0.000 30430.0 !REF:analogy to ch3oh+ho2 CH3OH+NC3H7O2<=>CH2OH+NC3H7O2H 6.300E+012 0.000 19360.0 CH3OH+IC3H7O2<=>CH2OH+IC3H7O2H 6.300E+012 0.000 19360.0 !REF:half of ch2o+ho2 C2H3CHO+NC3H7O2<=>C2H3CO+NC3H7O2H 2.800E+012 0.000 13600.0 C2H3CHO+IC3H7O2<=>C2H3CO+IC3H7O2H 2.800E+012 0.000 13600.0 !REF:analogy to ch4+ho2 CH4+NC3H7O2<=>CH3+NC3H7O2H 1.120E+013 0.000 24640.0 CH4+IC3H7O2<=>CH3+IC3H7O2H 1.120E+013 0.000 24640.0 !REF: NC3H7O2+CH3O2=>NC3H7O+CH3O+O2 1.400E+016 -1.610 1860.0 IC3H7O2+CH3O2=>IC3H7O+CH3O+O2 1.400E+016 -1.610 1860.0 !REF:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) H2+NC3H7O2<=>H+NC3H7O2H 3.010E+013 0.000 26030.0 H2+IC3H7O2<=>H+IC3H7O2H 3.010E+013 0.000 26030.0 !REF:westbrook estimate IC3H7O2+C2H6<=>IC3H7O2H+C2H5 1.700E+013 0.000 20460.0 NC3H7O2+C2H6<=>NC3H7O2H+C2H5 1.700E+013 0.000 20460.0 IC3H7O2+C2H5CHO<=>IC3H7O2H+C2H5CO 2.000E+011 0.000 9500.0 NC3H7O2+C2H5CHO<=>NC3H7O2H+C2H5CO 2.000E+011 0.000 9500.0 !REF: IC3H7O2+CH3CO3=>IC3H7O+CH3CO2+O2 1.400E+016 -1.610 1860.0 NC3H7O2+CH3CO3=>NC3H7O+CH3CO2+O2 1.400E+016 -1.610 1860.0 IC3H7O2+C2H5O2=>IC3H7O+C2H5O+O2 1.400E+016 -1.610 1860.0 NC3H7O2+C2H5O2=>NC3H7O+C2H5O+O2 1.400E+016 -1.610 1860.0 IC3H7O2+IC3H7O2=>O2+IC3H7O+IC3H7O 1.400E+016 -1.610 1860.0 NC3H7O2+NC3H7O2=>O2+NC3H7O+NC3H7O 1.400E+016 -1.610 1860.0 IC3H7O2+NC3H7O2=>IC3H7O+NC3H7O+O2 1.400E+016 -1.610 1860.0 IC3H7O2+CH3<=>IC3H7O+CH3O 7.000E+012 0.000 -1000.0 IC3H7O2+C2H5<=>IC3H7O+C2H5O 7.000E+012 0.000 -1000.0 IC3H7O2+IC3H7<=>IC3H7O+IC3H7O 7.000E+012 0.000 -1000.0 IC3H7O2+NC3H7<=>IC3H7O+NC3H7O 7.000E+012 0.000 -1000.0 IC3H7O2+C3H5-A<=>IC3H7O+C3H5O 7.000E+012 0.000 -1000.0 NC3H7O2+CH3<=>NC3H7O+CH3O 7.000E+012 0.000 -1000.0 NC3H7O2+C2H5<=>NC3H7O+C2H5O 7.000E+012 0.000 -1000.0 NC3H7O2+IC3H7<=>NC3H7O+IC3H7O 7.000E+012 0.000 -1000.0 NC3H7O2+NC3H7<=>NC3H7O+NC3H7O 7.000E+012 0.000 -1000.0 NC3H7O2+C3H5-A<=>NC3H7O+C3H5O 7.000E+012 0.000 -1000.0 NC3H7O2H<=>NC3H7O+OH 1.500E+016 0.000 42500.0 !REF:pitz estimate IC3H7O+OH<=>IC3H7O2H 1.000E+015 -0.800 0.0 !REF: C2H5+CH2O<=>NC3H7O 1.000E+011 0.000 3496.0 C2H5CHO+H<=>NC3H7O 4.000E+012 0.000 6260.0 CH3+CH3CHO<=>IC3H7O 1.000E+011 0.000 9256.0 CH3COCH3+H<=>IC3H7O 2.000E+012 0.000 7270.0 !REF:balla et al., chem. physics, 99, 323 (1985) IC3H7O+O2<=>CH3COCH3+HO2 9.090E+009 0.000 390.0 !REF: NC3H7O2<=>C3H6OOH1-2 6.000E+011 0.000 26850.0 NC3H7O2<=>C3H6OOH1-3 1.125E+011 0.000 24400.0 IC3H7O2<=>C3H6OOH2-1 1.800E+012 0.000 29400.0 !REF:Bozzelli, J. and Dean, A, 1992 IC3H7O2<=>C3H6OOH2-2 1.230E+035 -6.960 48880.0 !REF: C3H6OOH1-2<=>C3H6O1-2+OH 6.000E+011 0.000 22000.0 C3H6OOH1-3<=>C3H6O1-3+OH 7.500E+010 0.000 15250.0 C3H6OOH2-1<=>C3H6O1-2+OH 6.000E+011 0.000 22000.0 !REF: C3H6+HO2<=>C3H6OOH1-2 1.000E+011 0.000 11000.0 C3H6+HO2<=>C3H6OOH2-1 1.000E+011 0.000 11750.0 C3H6OOH1-3=>OH+CH2O+C2H4 3.035E+015 -0.790 27400.0 !REF:Bozzelli and Pitz, 1995 C3H6OOH2-1<=>C2H3OOH+CH3 6.540E+027 -5.140 38320.0 C3H6OOH1-2=>C2H4+CH2O+OH 1.310E+033 -7.010 48120.0 !REF:Estimate C3H6OOH2-2<=>CH3COCH3+OH 9.000E+014 0.000 1500.0 C3H6OOH1-2+O2<=>C3H6OOH1-2O2 5.000E+012 0.000 0.0 C3H6OOH1-3+O2<=>C3H6OOH1-3O2 4.520E+012 0.000 0.0 C3H6OOH2-1+O2<=>C3H6OOH2-1O2 4.520E+012 0.000 0.0 !REF: C3H6OOH1-2O2<=>C3KET12+OH 6.000E+011 0.000 26400.0 C3H6OOH1-3O2<=>C3KET13+OH 7.500E+010 0.000 21400.0 C3H6OOH2-1O2<=>C3KET21+OH 3.000E+011 0.000 23850.0 C3H6OOH2-1O2<=>C3H51-2,3OOH 1.125E+011 0.000 24400.0 C3H6OOH1-2O2<=>C3H51-2,3OOH 9.000E+011 0.000 29400.0 !REF: Bozzelli and Pitz, 1993. C3H51-2,3OOH<=>AC3H5OOH+HO2 2.560E+013 -0.490 17770.0 !REF: C3H6OOH1-3O2<=>C3H52-1,3OOH 6.000E+011 0.000 26850.0 !REF:Bozzelli and Pitz, 1993. C3H52-1,3OOH<=>AC3H5OOH+HO2 1.150E+014 -0.630 17250.0 !REF: C3KET12=>CH3CHO+HCO+OH 9.450E+015 0.000 43000.0 C3KET13=>CH2O+CH2CHO+OH 1.000E+016 0.000 43000.0 C3KET21=>CH2O+CH3CO+OH 1.000E+016 0.000 43000.0 !REF:Estimate C3H5O+OH<=>AC3H5OOH 2.000E+013 0.000 0.0 !REF: C3H5O<=>C2H3CHO+H 1.000E+014 0.000 29100.0 C2H3+CH2O<=>C3H5O 1.500E+011 0.000 10600.0 !REF:acetaldehyde analog C3H5O+O2<=>C2H3CHO+HO2 1.000E+012 0.000 6000.0 !REF:pitz estimate C2H3OOH<=>CH2CHO+OH 8.400E+014 0.000 43000.0 !REF:!flowers, m. c., j. chem. soc. far. trans. i 73, 1927 (1977) C3H6O1-2<=>C2H4+CH2O 6.000E+014 0.000 60000.0 !REF:westbrook estimate C3H6O1-2+OH=>CH2O+C2H3+H2O 5.000E+012 0.000 0.0 C3H6O1-2+H=>CH2O+C2H3+H2 2.630E+007 2.000 5000.0 C3H6O1-2+O=>CH2O+C2H3+OH 8.430E+013 0.000 5200.0 C3H6O1-2+HO2=>CH2O+C2H3+H2O2 1.000E+013 0.000 15000.0 C3H6O1-2+CH3O2=>CH2O+C2H3+CH3O2H 1.000E+013 0.000 19000.0 C3H6O1-2+CH3=>CH2O+C2H3+CH4 2.000E+011 0.000 10000.0 !REF:westbrook and pitz estimate (1983) C3H6O1-3<=>C2H4+CH2O 6.000E+014 0.000 60000.0 !REF:Pitz estimate C3H6O1-3+OH=>CH2O+C2H3+H2O 5.000E+012 0.000 0.0 C3H6O1-3+O=>CH2O+C2H3+OH 8.430E+013 0.000 5200.0 C3H6O1-3+H=>CH2O+C2H3+H2 2.630E+007 2.000 5000.0 C3H6O1-3+CH3O2=>CH2O+C2H3+CH3O2H 1.000E+013 0.000 19000.0 C3H6O1-3+HO2=>CH2O+C2H3+H2O2 1.000E+013 0.000 15000.0 C3H6O1-3+CH3=>CH2O+C2H3+CH4 2.000E+011 0.000 10000.0 !REF: IC3H7O2<=>C3H6+HO2 1.196E+043 -9.430 41530.0 NC3H7O2<=>C3H6+HO2 4.308E+036 -7.500 39510.0 !REF:new troe fit from tibor nagy !REF:Based on Oehlschlaeger et al. J. Phys. Chem. A 2004, 108:4247-4253 C4H10(+M)<=>C2H5+C2H5(+M) 1.355E+037 -6.036 92929.0 LOW/ 4.720E+018 0.000 49578.0/ TROE/ 7.998E-002 1.000E-020 3.243E+004 4.858E+003/ !REF:new troe fit from tibor nagy !REF:Based on Oehlschlaeger et al. J. Phys. Chem. A 2004, 108:4247-4253 C4H10(+M)<=>NC3H7+CH3(+M) 6.600E+052 -10.626 100330.0 LOW/ 5.340E+017 0.000 42959.0/ TROE/ 9.502E-002 1.000E-020 5.348E+003 4.326E+003/ !REF: PC4H9+H<=>C4H10 3.610E+013 0.000 0.0 SC4H9+H<=>C4H10 3.610E+013 0.000 0.0 C4H10+O2<=>PC4H9+HO2 6.000E+013 0.000 52340.0 C4H10+O2<=>SC4H9+HO2 4.000E+013 0.000 49800.0 !REF:allara, d. l. and shaw, r., j. phys. chem. ref. data 9, 523 (1980) C4H10+C3H5-A<=>PC4H9+C3H6 7.940E+011 0.000 20500.0 C4H10+C3H5-A<=>SC4H9+C3H6 3.160E+011 0.000 16400.0 C4H10+C2H5<=>PC4H9+C2H6 1.580E+011 0.000 12300.0 C4H10+C2H5<=>SC4H9+C2H6 1.000E+011 0.000 10400.0 !REF:sundaram, k. m. and froment, g. f., i. and e. c. fundamentals 17, 174 (1978) C4H10+C2H3<=>PC4H9+C2H4 1.000E+012 0.000 18000.0 C4H10+C2H3<=>SC4H9+C2H4 8.000E+011 0.000 16800.0 !REF: C4H10+CH3<=>PC4H9+CH4 9.040E-001 3.650 7154.0 C4H10+CH3<=>SC4H9+CH4 3.020E+000 3.460 5481.0 C4H10+H<=>PC4H9+H2 3.490E+005 2.690 6450.0 C4H10+H<=>SC4H9+H2 2.600E+006 2.400 4471.0 C4H10+OH<=>PC4H9+H2O 1.054E+010 0.970 1586.0 C4H10+OH<=>SC4H9+H2O 9.340E+007 1.610 -35.0 !REF:michael, keil and klem, int. j. chem. kin. 15, 705 (1983) C4H10+O<=>PC4H9+OH 1.130E+014 0.000 7850.0 C4H10+O<=>SC4H9+OH 5.620E+013 0.000 5200.0 !REF:J. Aguilera-Iparraguirre et al. J Phys Chem A (2008) 112(30): 7047-7054. C4H10+HO2<=>PC4H9+H2O2 4.080E+001 3.590 17160.0 C4H10+HO2<=>SC4H9+H2O2 1.264E+002 3.370 13720.0 !REF:dryer estimate C4H10+CH3O<=>PC4H9+CH3OH 3.000E+011 0.000 7000.0 C4H10+CH3O<=>SC4H9+CH3OH 6.000E+011 0.000 7000.0 !REF:Anology to ch3o C4H10+C2H5O<=>PC4H9+C2H5OH 3.000E+011 0.000 7000.0 C4H10+C2H5O<=>SC4H9+C2H5OH 6.000E+011 0.000 7000.0 !REF:!westbrook and pitz estimate (1983) C4H10+PC4H9<=>SC4H9+C4H10 1.000E+011 0.000 10400.0 !REF:analogy to c2h6+ho2 C4H10+CH3CO3<=>PC4H9+CH3CO3H 1.700E+013 0.000 20460.0 !REF:!walker, r. w., 22nd symposium (international) on combustion !REF:seattle, august, 1988 C4H10+CH3CO3<=>SC4H9+CH3CO3H 1.120E+013 0.000 17700.0 !REF:analogy with rh+ro2 --> r+ro2h C4H10+O2CHO<=>PC4H9+HO2CHO 1.680E+013 0.000 20440.0 C4H10+O2CHO<=>SC4H9+HO2CHO 1.120E+013 0.000 17690.0 !REF:J. Aguilera-Iparraguirre et al. J Phys Chem A (2008) 112(30): 7047-7054. !REF:Scaled as per carstensen et al CH3O2+C4H10<=>CH3O2H+PC4H9 1.386E+000 3.970 18280.0 CH3O2+C4H10<=>CH3O2H+SC4H9 2.037E+001 3.580 14810.0 !REF:J. Aguilera-Iparraguirre et al. J Phys Chem A (2008) 112(30): 7047-7054. C2H5O2+C4H10<=>C2H5O2H+PC4H9 4.080E+001 3.590 17160.0 C2H5O2+C4H10<=>C2H5O2H+SC4H9 1.264E+002 3.370 13720.0 !REF:analogy to c2h6+ho2 NC3H7O2+C4H10<=>NC3H7O2H+PC4H9 1.700E+013 0.000 20460.0 !REF:!walker, r. w., 22nd symposium (international) on combustion !REF:seattle, august, 1988 NC3H7O2+C4H10<=>NC3H7O2H+SC4H9 1.120E+013 0.000 17700.0 !REF:analogy to c2h6+ho2 IC3H7O2+C4H10<=>IC3H7O2H+PC4H9 1.700E+013 0.000 20460.0 !REF:!walker, r. w., 22nd symposium (international) on combustion !REF:seattle, august, 1988 IC3H7O2+C4H10<=>IC3H7O2H+SC4H9 1.120E+013 0.000 17700.0 !REF:analogy to c2h6+ho2 PC4H9O2+C3H8<=>PC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 !REF:walker, r. w., reaction kinetics, vol. 1, s. p. r. chemical society, 1975 PC4H9O2+C3H8<=>PC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 !REF:analogy to c2h6+ho2 PC4H9O2+C4H10<=>PC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 !REF:walker, r. w., 22nd symposium (international) on combustion !REF:seattle, august, 1988 PC4H9O2+C4H10<=>PC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 !REF:analogy to c2h6+ho2 SC4H9O2+C3H8<=>SC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 !REF:walker, r. w., reaction kinetics, vol. 1, s. p. r. chemical society, 1975 SC4H9O2+C3H8<=>SC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 SC4H9O2+C4H10<=>SC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 !REF:walker, r. w., 22nd symposium (international) on combustion !REF:seattle, august, 1988 SC4H9O2+C4H10<=>SC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 !REF:D.M. Matheu, W.H. Green Jr., J.M. Grenda, Int. J. Chem. Kinet. 35 (2003) 95-119. PC4H9<=>SC4H9 3.560E+010 0.880 37300.0 DUP PC4H9<=>SC4H9 3.800E+010 0.670 36600.0 DUP !REF: C2H5+C2H4<=>PC4H9 1.320E+004 2.480 6130.0 C3H6+CH3<=>SC4H9 1.760E+004 2.480 6130.0 C4H8-1+H<=>PC4H9 2.500E+011 0.510 2620.0 C4H8-2+H<=>SC4H9 2.500E+011 0.510 2620.0 C4H8-1+H<=>SC4H9 4.240E+011 0.510 1230.0 !REF:Based on Klippenstein et al. n,ic3h7+o2 PC4H9+O2<=>C4H8-1+HO2 8.370E-001 3.590 11960.0 SC4H9+O2<=>C4H8-1+HO2 5.350E-001 3.710 9322.0 SC4H9+O2<=>C4H8-2+HO2 1.070E+000 3.710 9322.0 !REF:westbrook and pitz estimate (1983). C2H3+C2H5<=>C4H8-1 9.000E+012 0.000 0.0 !REF:laskin et al. ijck 32 589-614 2000 C3H5-A+CH3(+M)<=>C4H8-1(+M) 1.000E+014 -0.320 -262.3 LOW/ 3.910E+060 -12.810 6250.0/ TROE/ 1.040E-001 1.606E+003 6.000E+004 6.118E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ !REF:allara, d. l. and shaw, r., j. phys. chem. ref. data 9, 523 (1980) H+C4H71-3<=>C4H8-1 5.000E+013 0.000 0.0 !REF:estimate C4H8-1+O2<=>C4H71-3+HO2 2.000E+013 0.000 37190.0 !REF: C4H8-1+O<=>C4H71-3+OH 1.750E+011 0.700 5884.0 C4H8-2+O<=>C4H71-3+OH 2.190E+011 0.810 7550.0 !REF:Tsang '91 C4H8-1+H<=>C4H71-3+H2 1.730E+005 2.500 2492.0 !REF:Estimate C4H8-1+H<=>C4H71-4+H2 6.651E+005 2.540 6756.0 !REF:based on 0.5 * c2h4+oh<=>c2h3+h2o C4H8-1+OH<=>C4H71-1+H2O 9.000E+005 2.000 2500.0 !REF:Estimate C4H8-1+OH<=>C4H71-2+H2O 2.220E+006 2.000 1451.0 !REF:Tsang '91 C4H8-1+OH<=>C4H71-3+H2O 3.120E+006 2.000 -298.0 C4H8-1+OH<=>C4H71-4+H2O 5.270E+009 0.970 1586.0 !REF:Tsang '91 C4H8-1+CH3<=>C4H71-3+CH4 2.210E+000 3.500 5675.0 C4H8-1+CH3<=>C4H71-4+CH4 4.520E-001 3.650 7154.0 !REF:Tsang '91 C4H8-1+HO2<=>C4H71-3+H2O2 2.700E+004 0.700 5884.0 C4H8-1+HO2<=>C4H71-4+H2O2 2.380E+003 2.550 16490.0 !REF:Tsang '91 C4H8-1+CH3O2<=>C4H71-3+CH3O2H 2.700E+004 0.700 5884.0 C4H8-1+CH3O2<=>C4H71-4+CH3O2H 2.380E+003 2.550 16490.0 C4H8-1+CH3O<=>C4H71-3+CH3OH 4.000E+001 2.900 8609.0 C4H8-1+CH3O<=>C4H71-4+CH3OH 2.170E+011 0.000 6458.0 !REF:dechaux, j.c., oxid. comm. 2, 95 (1981) C4H8-1+CH3CO3<=>C4H71-3+CH3CO3H 1.000E+011 0.000 8000.0 C4H8-1+C3H5-A<=>C4H71-3+C3H6 7.900E+010 0.000 12400.0 !REF:allara, d. l. and edelson, d., int. j. chem. kinet. 7, 479 (1975). C4H71-3+C4H71-3<=>C4H8-1+C4H6 1.600E+012 0.000 0.0 C4H8-1+C2H5O2<=>C4H71-3+C2H5O2H 1.400E+012 0.000 14900.0 C4H8-1+NC3H7O2<=>C4H71-3+NC3H7O2H 1.400E+012 0.000 14900.0 C4H8-1+IC3H7O2<=>C4H71-3+IC3H7O2H 1.400E+012 0.000 14900.0 C4H8-1+PC4H9O2<=>C4H71-3+PC4H9O2H 1.400E+012 0.000 14900.0 C4H8-1+SC4H9O2<=>C4H71-3+SC4H9O2H 1.400E+012 0.000 14900.0 C4H8-1+CH3O2<=>C4H8O1-2+CH3O 1.000E+012 0.000 14340.0 !REF:allara and shaw, 1980, parallel H+C4H71-3<=>C4H8-2 5.000E+013 0.000 0.0 C4H8-2+O2<=>C4H71-3+HO2 4.000E+013 0.000 39390.0 !REF:Tsang '91 !REF:plus difference between 1o and 2o in alkane C4H8-2+H<=>C4H71-3+H2 4.440E+004 2.810 4414.0 C4H8-2+OH<=>C4H71-3+H2O 5.100E+008 1.400 1250.0 C4H8-2+CH3<=>C4H71-3+CH4 7.140E+000 3.570 7642.0 C4H8-2+HO2<=>C4H71-3+H2O2 5.940E+004 2.570 16140.0 C4H8-2+CH3O2<=>C4H71-3+CH3O2H 5.940E+004 2.570 16140.0 !REF:estimate C4H8-2+CH3O<=>C4H71-3+CH3OH 1.800E+001 2.950 11990.0 !REF:!twice rate of c3h6+ho2 C4H8-2+C2H5O2<=>C4H71-3+C2H5O2H 3.200E+012 0.000 14900.0 C4H8-2+NC3H7O2<=>C4H71-3+NC3H7O2H 3.200E+012 0.000 14900.0 C4H8-2+IC3H7O2<=>C4H71-3+IC3H7O2H 3.200E+012 0.000 14900.0 C4H8-2+PC4H9O2<=>C4H71-3+PC4H9O2H 3.200E+012 0.000 14900.0 C4H8-2+SC4H9O2<=>C4H71-3+SC4H9O2H 3.200E+012 0.000 14900.0 !REF:analogy to c3h6+ho2 C4H8-1+HO2<=>C4H8O1-2+OH 1.000E+012 0.000 14340.0 !REF:!walker, r. w., 22nd symposium (international) on combustion !REF:seattle, august, 1988 C4H8-2+HO2<=>C4H8O2-3+OH 5.620E+011 0.000 12310.0 C4H8-2+CH3O2<=>C4H8O2-3+CH3O 5.620E+011 0.000 12310.0 !REF:tully, private communication, 1986. C4H8-1+OH<=>PC4H8OH 4.750E+012 0.000 -782.0 C4H8-2+OH<=>SC4H8OH 4.750E+012 0.000 -782.0 PC4H8OH+O2<=>C4H8OH-1O2 2.000E+012 0.000 0.0 SC4H8OH+O2<=>C4H8OH-2O2 2.000E+012 0.000 0.0 !REF:analogy to propene C4H8OH-1O2=>C2H5CHO+CH2O+OH 1.000E+016 0.000 25000.0 C4H8OH-2O2=>OH+CH3CHO+CH3CHO 1.000E+016 0.000 25000.0 C2H2+C2H5<=>C4H71-1 2.000E+011 0.000 7800.0 C3H4-A+CH3<=>C4H71-2 2.000E+011 0.000 7800.0 C2H4+C2H3<=>C4H71-4 2.000E+011 0.000 7800.0 C3H4-P+CH3<=>C4H72-2 1.000E+011 0.000 7800.0 !REF:!allara, d. l. and shaw, r., j. phys. chem. ref. data 9, 523 (1980) C4H6+H<=>C4H71-3 4.000E+013 0.000 1300.0 !REF:estimate C4H71-3+C2H5<=>C4H8-1+C2H4 2.590E+012 0.000 -131.0 C4H71-3+CH3O<=>C4H8-1+CH2O 2.410E+013 0.000 0.0 C4H71-3+O<=>C2H3CHO+CH3 6.030E+013 0.000 0.0 C4H71-3+HO2<=>C4H7O+OH 9.640E+012 0.000 0.0 C4H71-3+CH3O2<=>C4H7O+CH3O 9.640E+012 0.000 0.0 !REF:edelson and allara, 1980 C3H5-A+C4H71-3<=>C3H6+C4H6 6.310E+012 0.000 0.0 !REF:baldwin, bennett, and walker, jcs faraday i, 76, 2396 (1980) C4H71-3+O2<=>C4H6+HO2 1.000E+009 0.000 0.0 !REF:allara, d. l. and shaw, r., j. phys. chem. ref. data 9, 523 (1980) H+C4H71-3<=>C4H6+H2 3.160E+013 0.000 0.0 !REF:edelson and allara, 1980 C2H5+C4H71-3<=>C4H6+C2H6 3.980E+012 0.000 0.0 C2H3+C4H71-3<=>C2H4+C4H6 3.980E+012 0.000 0.0 !REF:analogy to ch3o2+ch3 C4H71-3+C2H5O2<=>C4H7O+C2H5O 3.800E+012 0.000 -1200.0 IC3H7O2+C4H71-3<=>IC3H7O+C4H7O 3.800E+012 0.000 -1200.0 NC3H7O2+C4H71-3<=>NC3H7O+C4H7O 3.800E+012 0.000 -1200.0 !REF:analogy to batt's rate for s-butoxy decomposition C4H7O<=>CH3CHO+C2H3 7.940E+014 0.000 19000.0 C4H7O<=>C2H3CHO+CH3 7.940E+014 0.000 19000.0 !REF:laskin et al. ijck 32 589-614 2000 C4H6<=>C4H5-I+H 5.700E+036 -6.270 112353.0 C4H6<=>C4H5-N+H 5.300E+044 -8.620 123608.0 C4H6<=>C4H4+H2 2.500E+015 0.000 94700.0 C4H6+H<=>C4H5-N+H2 1.330E+006 2.530 12240.0 C4H6+H<=>C4H5-I+H2 6.650E+005 2.530 9240.0 C4H6+H<=>C2H4+C2H3 1.460E+030 -4.340 21647.0 PLOG/ 1.0000 1.460E+030 -4.340 21647.0/ PLOG/ 10.0000 5.450E+030 -4.510 21877.0/ C4H6+H<=>C3H4-P+CH3 2.000E+012 0.000 7000.0 C4H6+H<=>C3H4-A+CH3 2.000E+012 0.000 7000.0 C4H6+O<=>C4H5-N+OH 7.500E+006 1.900 3740.0 C4H6+O<=>C4H5-I+OH 7.500E+006 1.900 3740.0 !REF:wkm !REF:added to reduce early co2 production in c4h6 flow reactor due to update !REF:in hcco+o2. Based on the analysis found in laskin et al. C4H6+O<=>C2H2+C2H4O1-2 1.000E+008 1.450 -860.0 !REF:reduced the ch3chchco channel to keep the total k the same. C4H6+O<=>CH3CHCHCO+H 5.000E+007 1.450 -860.0 C4H6+O<=>CH2CHCHCHO+H 4.500E+008 1.450 -860.0 C4H6+OH<=>C4H5-N+H2O 6.200E+006 2.000 3430.0 C4H6+OH<=>C4H5-I+H2O 3.100E+006 2.000 430.0 C4H6+HO2<=>C4H6O25+OH 1.200E+012 0.000 14000.0 C4H6+HO2<=>C2H3CHOCH2+OH 4.800E+012 0.000 14000.0 C4H6+CH3<=>C4H5-N+CH4 2.000E+014 0.000 22800.0 C4H6+CH3<=>C4H5-I+CH4 1.000E+014 0.000 19800.0 C4H6+C2H3<=>C4H5-N+C2H4 5.000E+013 0.000 22800.0 C4H6+C2H3<=>C4H5-I+C2H4 2.500E+013 0.000 19800.0 C4H6+C3H3<=>C4H5-N+C3H4-A 1.000E+013 0.000 22500.0 C4H6+C3H3<=>C4H5-I+C3H4-A 5.000E+012 0.000 19500.0 C4H6+C3H5-A<=>C4H5-N+C3H6 1.000E+013 0.000 22500.0 C4H6+C3H5-A<=>C4H5-I+C3H6 5.000E+012 0.000 19500.0 C4H71-4<=>C4H6+H 2.480E+053 -12.300 52000.0 PLOG/ 1.0000 2.480E+053 -12.300 52000.0/ PLOG/ 10.0000 1.850E+048 -10.500 51770.0/ C2H3+C2H2<=>C4H4+H 7.200E+013 -0.480 6100.0 PLOG/ 0.0132 7.200E+013 -0.480 6100.0/ PLOG/ 0.0263 5.000E+014 -0.710 6700.0/ PLOG/ 0.1200 4.600E+016 -1.250 8400.0/ PLOG/ 1.0000 2.000E+018 -1.680 10600.0/ PLOG/ 10.0000 4.900E+016 -1.130 11800.0/ C2H3+C2H2<=>C4H5-N 1.100E+031 -7.140 5600.0 PLOG/ 0.0132 1.100E+031 -7.140 5600.0/ PLOG/ 0.0263 1.100E+032 -7.330 6200.0/ PLOG/ 0.1200 2.400E+031 -6.950 5600.0/ PLOG/ 1.0000 9.300E+038 -8.760 12000.0/ PLOG/ 10.0000 8.100E+037 -8.090 13400.0/ C2H3+C2H2<=>C4H5-I 5.000E+034 -8.420 7900.0 PLOG/ 0.0132 5.000E+034 -8.420 7900.0/ PLOG/ 0.0263 2.100E+036 -8.780 9100.0/ PLOG/ 0.1200 1.000E+037 -8.770 9800.0/ PLOG/ 1.0000 1.600E+046 -10.980 18600.0/ PLOG/ 10.0000 5.100E+053 -12.640 28800.0/ C2H3+C2H3<=>C4H6 7.000E+057 -13.820 17629.0 PLOG/ 0.0263 7.000E+057 -13.820 17629.0/ PLOG/ 0.1200 1.500E+052 -11.970 16056.0/ PLOG/ 1.0000 1.500E+042 -8.840 12483.0/ C2H3+C2H3<=>C4H5-I+H 1.500E+030 -4.950 12958.0 PLOG/ 0.0263 1.500E+030 -4.950 12958.0/ PLOG/ 0.1200 7.200E+028 -4.490 14273.0/ PLOG/ 1.0000 1.200E+022 -2.440 13654.0/ C2H3+C2H3<=>C4H5-N+H 1.100E+024 -3.280 12395.0 PLOG/ 0.0263 1.100E+024 -3.280 12395.0/ PLOG/ 0.1200 4.600E+024 -3.380 14650.0/ PLOG/ 1.0000 2.400E+020 -2.040 15361.0/ C4H5-N<=>C4H5-I 2.400E+060 -16.080 47500.0 PLOG/ 0.0132 2.400E+060 -16.080 47500.0/ PLOG/ 0.0263 1.300E+062 -16.380 49600.0/ PLOG/ 0.1200 4.900E+066 -17.260 55400.0/ PLOG/ 1.0000 1.500E+067 -16.890 59100.0/ PLOG/ 10.0000 2.000E+060 -14.460 58600.0/ C4H5-N+H<=>C4H5-I+H 3.100E+026 -3.350 17423.0 C4H5-N+H<=>C4H4+H2 1.500E+013 0.000 0.0 C4H5-N+OH<=>C4H4+H2O 2.000E+012 0.000 0.0 C4H5-N+HCO<=>C4H6+CO 5.000E+012 0.000 0.0 C4H5-N+HO2=>C2H3+CH2CO+OH 6.600E+012 0.000 0.0 C4H5-N+H2O2<=>C4H6+HO2 1.210E+010 0.000 -596.0 C4H5-N+HO2<=>C4H6+O2 6.000E+011 0.000 0.0 C4H5-N+O2<=>CH2CHCHCHO+O 3.000E+011 0.290 11.0 C4H5-N+O2<=>HCO+C2H3CHO 9.200E+016 -1.390 1010.0 C4H5-I+H<=>C4H4+H2 3.000E+013 0.000 0.0 C4H5-I+H<=>C3H3+CH3 2.000E+013 0.000 2000.0 C4H5-I+OH<=>C4H4+H2O 4.000E+012 0.000 0.0 C4H5-I+HCO<=>C4H6+CO 5.000E+012 0.000 0.0 C4H5-I+HO2<=>C4H6+O2 6.000E+011 0.000 0.0 C4H5-I+HO2=>C2H3+CH2CO+OH 6.600E+012 0.000 0.0 C4H5-I+H2O2<=>C4H6+HO2 1.210E+010 0.000 -596.0 C4H5-I+O2<=>CH2CO+CH2CHO 2.160E+010 0.000 2500.0 C4H5-2<=>C4H5-I 1.500E+067 -16.890 59100.0 C4H5-2+H<=>C4H5-I+H 3.100E+026 -3.350 17423.0 C4H5-2+HO2=>OH+C2H2+CH3CO 8.000E+011 0.000 0.0 C4H5-2+O2<=>CH3CO+CH2CO 2.160E+010 0.000 2500.0 C4H612<=>C4H5-I+H 4.200E+015 0.000 92600.0 C4H612+H<=>C4H6+H 2.000E+013 0.000 4000.0 C4H612+H<=>C4H5-I+H2 1.700E+005 2.500 2490.0 C4H612+H<=>C3H4-A+CH3 2.000E+013 0.000 2000.0 C4H612+H<=>C3H4-P+CH3 2.000E+013 0.000 2000.0 C4H612+CH3<=>C4H5-I+CH4 7.000E+013 0.000 18500.0 C4H612+O<=>CH2CO+C2H4 1.200E+008 1.650 327.0 C4H612+O<=>C4H5-I+OH 1.800E+011 0.700 5880.0 C4H612+OH<=>C4H5-I+H2O 3.100E+006 2.000 -298.0 C4H612<=>C4H6 3.000E+013 0.000 65000.0 C4H6-2<=>C4H6 3.000E+013 0.000 65000.0 C4H6-2<=>C4H612 3.000E+013 0.000 67000.0 C4H6-2+H<=>C4H612+H 2.000E+013 0.000 4000.0 C4H6-2+H<=>C4H5-2+H2 3.400E+005 2.500 2490.0 C4H6-2+H<=>CH3+C3H4-P 2.600E+005 2.500 1000.0 C4H6-2<=>H+C4H5-2 5.000E+015 0.000 87300.0 C4H6-2+CH3<=>C4H5-2+CH4 1.400E+014 0.000 18500.0 C2H3CHOCH2<=>C4H6O23 2.000E+014 0.000 50600.0 C4H6O23<=>CH3CHCHCHO 1.950E+013 0.000 49400.0 C4H6O23<=>C2H4+CH2CO 5.750E+015 0.000 69300.0 C4H6O23<=>C2H2+C2H4O1-2 1.000E+016 0.000 75800.0 C4H6O25<=>C4H4O+H2 5.300E+012 0.000 48500.0 C4H4O<=>CO+C3H4-P 1.780E+015 0.000 77500.0 C4H4O<=>C2H2+CH2CO 5.010E+014 0.000 77500.0 CH3CHCHCHO<=>C3H6+CO 3.900E+014 0.000 69000.0 CH3CHCHCHO+H<=>CH2CHCHCHO+H2 1.700E+005 2.500 2490.0 CH3CHCHCHO+H<=>CH3CHCHCO+H2 1.000E+005 2.500 2490.0 CH3CHCHCHO+H<=>CH3+C2H3CHO 4.000E+021 -2.390 11180.0 CH3CHCHCHO+H<=>C3H6+HCO 4.000E+021 -2.390 11180.0 CH3CHCHCHO+CH3<=>CH2CHCHCHO+CH4 2.100E+000 3.500 5675.0 CH3CHCHCHO+CH3<=>CH3CHCHCO+CH4 1.100E+000 3.500 5675.0 CH3CHCHCHO+C2H3<=>CH2CHCHCHO+C2H4 2.210E+000 3.500 4682.0 CH3CHCHCHO+C2H3<=>CH3CHCHCO+C2H4 1.110E+000 3.500 4682.0 CH3CHCHCO<=>C3H5-S+CO 1.000E+014 0.000 30000.0 CH3CHCHCO+H<=>CH3CHCHCHO 1.000E+014 0.000 0.0 CH2CHCHCHO<=>C3H5-A+CO 1.000E+014 0.000 25000.0 CH2CHCHCHO+H<=>CH3CHCHCHO 1.000E+014 0.000 0.0 C4H4+H<=>C4H5-N 1.200E+051 -12.570 12300.0 PLOG/ 0.0132 1.200E+051 -12.570 12300.0/ PLOG/ 0.0263 4.200E+050 -12.340 12500.0/ PLOG/ 0.1200 1.100E+050 -11.940 13400.0/ PLOG/ 1.0000 1.300E+051 -11.920 16500.0/ PLOG/ 10.0000 6.200E+045 -10.080 15800.0/ C4H4+H<=>C4H5-I 6.100E+053 -13.190 14200.0 PLOG/ 0.0132 6.100E+053 -13.190 14200.0/ PLOG/ 0.0263 9.600E+052 -12.850 14300.0/ PLOG/ 0.1200 2.100E+052 -12.440 15500.0/ PLOG/ 1.0000 4.900E+051 -11.920 17700.0/ PLOG/ 10.0000 1.500E+048 -10.580 18800.0/ C4H4+H<=>C4H3-N+H2 6.650E+005 2.530 12240.0 C4H4+H<=>C4H3-I+H2 3.330E+005 2.530 9240.0 C4H4+OH<=>C4H3-N+H2O 3.100E+007 2.000 3430.0 C4H4+OH<=>C4H3-I+H2O 1.550E+007 2.000 430.0 C4H4+O<=>C3H3+HCO 6.000E+008 1.450 -860.0 C3H3+HCCO<=>C4H4+CO 2.500E+013 0.000 0.0 C3H3+CH<=>C4H3-I+H 5.000E+013 0.000 0.0 C3H3+CH2<=>C4H4+H 5.000E+013 0.000 0.0 C3H3+CH3(+M)<=>C4H612(+M) 1.500E+012 0.000 0.0 LOW/ 2.600E+057 -11.940 9770.0/ TROE/ 1.750E-001 1.341E+003 6.000E+004 9.770E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ C2H2+C2H(+M)<=>C4H3-N(+M) 8.300E+010 0.899 -363.0 LOW/ 1.240E+031 -4.718 1871.0/ TROE/ 1.000E+000 1.000E+002 5.613E+003 1.339E+004/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 2.50/ C2H4/ 2.50/ C4H3-N<=>C4H3-I 4.100E+043 -9.490 53000.0 C4H3-N+H<=>C4H3-I+H 2.500E+020 -1.670 10800.0 C4H3-N+H<=>C2H2+H2CC 6.300E+025 -3.340 10014.0 C4H3-N+H<=>C4H4 2.000E+047 -10.260 13070.0 C4H3-N+H<=>C4H2+H2 3.000E+013 0.000 0.0 C4H3-N+OH<=>C4H2+H2O 2.000E+012 0.000 0.0 C2H2+C2H(+M)<=>C4H3-I(+M) 8.300E+010 0.899 -363.0 LOW/ 1.240E+031 -4.718 1871.0/ TROE/ 1.000E+000 1.000E+002 5.613E+003 1.339E+004/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 2.50/ C2H4/ 2.50/ C4H3-I+H<=>C2H2+H2CC 2.800E+023 -2.550 10780.0 C4H3-I+H<=>C4H4 3.400E+043 -9.010 12120.0 C4H3-I+H<=>C4H2+H2 6.000E+013 0.000 0.0 C4H3-I+OH<=>C4H2+H2O 4.000E+012 0.000 0.0 C4H3-I+O2<=>HCCO+CH2CO 7.860E+016 -1.800 0.0 !REF:ziegler et al. j. anal.apply.pyrolysis 73 212-230 (2005) C4H3-I+CH2<=>C3H4-A+C2H 2.000E+013 0.000 0.0 !REF:laskin et al. ijck 32 589-614 2000 C2H2+C2H<=>C4H2+H 9.600E+013 0.000 0.0 C4H2+H<=>C4H3-N 1.100E+042 -8.720 15300.0 C4H2+H<=>C4H3-I 1.100E+030 -4.920 10800.0 C4H2+OH<=>H2C4O+H 6.600E+012 0.000 -410.0 H2C4O+H<=>C2H2+HCCO 5.000E+013 0.000 3000.0 H2C4O+OH<=>CH2CO+HCCO 1.000E+007 2.000 2000.0 H2CC+C2H2(+M)<=>C4H4(+M) 3.500E+005 2.055 -2400.0 LOW/ 1.400E+060 -12.599 7417.0/ TROE/ 9.800E-001 5.600E+001 5.800E+002 4.164E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 3.00/ C2H4/ 3.00/ H2CC+C2H4<=>C4H6 1.000E+012 0.000 0.0 !REF:westbrook estimate C4H8O1-2+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 C4H8O1-2+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 C4H8O1-2+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 C4H8O1-2+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 C4H8O1-2+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 C4H8O1-2+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 C4H8O1-3+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 C4H8O1-3+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 C4H8O1-3+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 C4H8O1-3+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 C4H8O1-3+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 C4H8O1-3+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 C4H8O1-4+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 C4H8O1-4+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 C4H8O1-4+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 C4H8O1-4+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 C4H8O1-4+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 C4H8O1-4+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 C4H8O2-3+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 C4H8O2-3+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 C4H8O2-3+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 C4H8O2-3+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 C4H8O2-3+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 C4H8O2-3+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 !REF:estimate PC4H9+O2<=>PC4H9O2 4.520E+012 0.000 0.0 SC4H9+O2<=>SC4H9O2 7.540E+012 0.000 0.0 !REF:analogy to ch2o+ho2 SC4H9O2+CH2O<=>SC4H9O2H+HCO 5.600E+012 0.000 13600.0 SC4H9O2+CH3CHO<=>SC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 !REF:estimate SC4H9O2+HO2<=>SC4H9O2H+O2 1.750E+010 0.000 -3275.0 IC3H7O2+PC4H9<=>IC3H7O+PC4H9O 7.000E+012 0.000 -1000.0 IC3H7O2+SC4H9<=>IC3H7O+SC4H9O 7.000E+012 0.000 -1000.0 NC3H7O2+PC4H9<=>NC3H7O+PC4H9O 7.000E+012 0.000 -1000.0 NC3H7O2+SC4H9<=>NC3H7O+SC4H9O 7.000E+012 0.000 -1000.0 SC4H9O2+SC4H9O2=>O2+SC4H9O+SC4H9O 1.400E+016 -1.610 1860.0 SC4H9O2+NC3H7O2=>SC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 SC4H9O2+IC3H7O2=>SC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 SC4H9O2+C2H5O2=>SC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 SC4H9O2+CH3O2=>SC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 SC4H9O2+CH3CO3=>SC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 !REF:Tsang & Hampson, Methane, J. Phys. Chem. Ref. Data, vol 15, 1986 H2+PC4H9O2<=>H+PC4H9O2H 3.010E+013 0.000 26030.0 H2+SC4H9O2<=>H+SC4H9O2H 3.010E+013 0.000 26030.0 !REF:westbrook estimate C2H6+PC4H9O2<=>C2H5+PC4H9O2H 1.700E+013 0.000 20460.0 C2H6+SC4H9O2<=>C2H5+SC4H9O2H 1.700E+013 0.000 20460.0 PC4H9O2+C2H5CHO<=>PC4H9O2H+C2H5CO 2.000E+011 0.000 9500.0 SC4H9O2+C2H5CHO<=>SC4H9O2H+C2H5CO 2.000E+011 0.000 9500.0 !REF:Estimate SC4H9O2+CH3<=>SC4H9O+CH3O 7.000E+012 0.000 -1000.0 SC4H9O2+C2H5<=>SC4H9O+C2H5O 7.000E+012 0.000 -1000.0 SC4H9O2+IC3H7<=>SC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 SC4H9O2+NC3H7<=>SC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 SC4H9O2+PC4H9<=>SC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 SC4H9O2+SC4H9<=>SC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 SC4H9O2+C3H5-A<=>SC4H9O+C3H5O 7.000E+012 0.000 -1000.0 !REF:analogy to ch2o+ho2 PC4H9O2+CH2O<=>PC4H9O2H+HCO 5.600E+012 0.000 13600.0 !REF:half of ch2o+ho2 PC4H9O2+CH3CHO<=>PC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 !REF:tsang, jpc ref. data, 16:471 (1987) PC4H9O2+HO2<=>PC4H9O2H+O2 1.750E+010 0.000 -3275.0 !REF:analogy to c3h6+ho2 C3H6+PC4H9O2<=>C3H5-A+PC4H9O2H 3.240E+011 0.000 14900.0 C3H6+SC4H9O2<=>C3H5-A+SC4H9O2H 3.240E+011 0.000 14900.0 !REF:analogy to c2h4+ho2 C2H4+PC4H9O2<=>C2H3+PC4H9O2H 1.130E+013 0.000 30430.0 C2H4+SC4H9O2<=>C2H3+SC4H9O2H 1.130E+013 0.000 30430.0 !REF:analogy to ch3oh+ho2 CH3OH+PC4H9O2<=>CH2OH+PC4H9O2H 6.300E+012 0.000 19360.0 CH3OH+SC4H9O2<=>CH2OH+SC4H9O2H 6.300E+012 0.000 19360.0 !REF:half of ch2o+ho2 C2H3CHO+PC4H9O2<=>C2H3CO+PC4H9O2H 2.800E+012 0.000 13600.0 C2H3CHO+SC4H9O2<=>C2H3CO+SC4H9O2H 2.800E+012 0.000 13600.0 !REF:analogy to ch4+ho2 CH4+PC4H9O2<=>CH3+PC4H9O2H 1.120E+013 0.000 24640.0 CH4+SC4H9O2<=>CH3+SC4H9O2H 1.120E+013 0.000 24640.0 !REF:estimate C4H71-3+PC4H9O2<=>C4H7O+PC4H9O 7.000E+012 0.000 -1000.0 C4H71-3+SC4H9O2<=>C4H7O+SC4H9O 7.000E+012 0.000 -1000.0 !REF:analogy to h2o2+ch3o2<=>ho2+ch3o2h H2O2+PC4H9O2<=>HO2+PC4H9O2H 2.400E+012 0.000 10000.0 H2O2+SC4H9O2<=>HO2+SC4H9O2H 2.400E+012 0.000 10000.0 !REF: PC4H9O2+PC4H9O2=>O2+PC4H9O+PC4H9O 1.400E+016 -1.610 1860.0 PC4H9O2+SC4H9O2=>PC4H9O+SC4H9O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+NC3H7O2=>PC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+IC3H7O2=>PC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+C2H5O2=>PC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+CH3O2=>PC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+CH3CO3=>PC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 !REF:Estimate PC4H9O2+CH3<=>PC4H9O+CH3O 7.000E+012 0.000 -1000.0 PC4H9O2+C2H5<=>PC4H9O+C2H5O 7.000E+012 0.000 -1000.0 PC4H9O2+IC3H7<=>PC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 PC4H9O2+NC3H7<=>PC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 PC4H9O2+PC4H9<=>PC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+SC4H9<=>PC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+C3H5-A<=>PC4H9O+C3H5O 7.000E+012 0.000 -1000.0 PC4H9+HO2<=>PC4H9O+OH 7.000E+012 0.000 -1000.0 SC4H9+HO2<=>SC4H9O+OH 7.000E+012 0.000 -1000.0 CH3O2+PC4H9<=>CH3O+PC4H9O 7.000E+012 0.000 -1000.0 CH3O2+SC4H9<=>CH3O+SC4H9O 7.000E+012 0.000 -1000.0 !REF: PC4H9O2H<=>PC4H9O+OH 1.500E+016 0.000 42500.0 !REF:pitz estimate SC4H9O+OH<=>SC4H9O2H 1.000E+015 -0.800 0.0 !REF: NC3H7+CH2O<=>PC4H9O 5.000E+010 0.000 3457.0 CH3+C2H5CHO<=>SC4H9O 5.000E+010 0.000 9043.0 C2H5+CH3CHO<=>SC4H9O 3.330E+010 0.000 6397.0 !REF: PC4H9O2<=>C4H8OOH1-2 2.000E+011 0.000 31850.0 PC4H9O2<=>C4H8OOH1-3 2.500E+010 0.000 20850.0 PC4H9O2<=>C4H8OOH1-4 4.688E+009 0.000 22350.0 SC4H9O2<=>C4H8OOH2-1 3.000E+011 0.000 34500.0 SC4H9O2<=>C4H8OOH2-3 2.000E+011 0.000 31850.0 SC4H9O2<=>C4H8OOH2-4 3.750E+010 0.000 24400.0 PC4H9O2<=>C4H8-1+HO2 4.308E+036 -7.500 39510.0 SC4H9O2<=>C4H8-1+HO2 5.980E+042 -9.430 41530.0 SC4H9O2<=>C4H8-2+HO2 4.308E+036 -7.500 39510.0 !REF: C4H8-1+HO2<=>C4H8OOH1-2 1.000E+011 0.000 11000.0 C4H8-1+HO2<=>C4H8OOH2-1 1.000E+011 0.000 11750.0 C4H8-2+HO2<=>C4H8OOH2-3 1.000E+011 0.000 11750.0 !REF:Green 2003 C4H8OOH1-2<=>C4H8O1-2+OH 1.380E+012 0.000 15900.0 C4H8OOH1-3<=>C4H8O1-3+OH 2.040E+011 0.000 19500.0 C4H8OOH1-4<=>C4H8O1-4+OH 5.130E+010 0.000 14800.0 C4H8OOH2-1<=>C4H8O1-2+OH 3.980E+012 0.000 17000.0 C4H8OOH2-3<=>C4H8O2-3+OH 1.380E+012 0.000 15900.0 C4H8OOH2-4<=>C4H8O1-3+OH 4.470E+011 0.000 21900.0 !REF:estimate C4H8OOH1-1<=>NC3H7CHO+OH 9.000E+014 0.000 1500.0 C4H8OOH2-2<=>C2H5COCH3+OH 9.000E+014 0.000 1500.0 !REF:green 2003 C4H8OOH1-3=>OH+CH2O+C3H6 6.635E+013 -0.160 29900.0 C4H8OOH2-4=>OH+CH3CHO+C2H4 1.945E+018 -1.630 26790.0 !REF:estimate? C4H8OOH1-2+O2<=>C4H8OOH1-2O2 7.540E+012 0.000 0.0 C4H8OOH1-3+O2<=>C4H8OOH1-3O2 7.540E+012 0.000 0.0 C4H8OOH1-4+O2<=>C4H8OOH1-4O2 4.520E+012 0.000 0.0 C4H8OOH2-1+O2<=>C4H8OOH2-1O2 4.520E+012 0.000 0.0 C4H8OOH2-3+O2<=>C4H8OOH2-3O2 7.540E+012 0.000 0.0 C4H8OOH2-4+O2<=>C4H8OOH2-4O2 4.520E+012 0.000 0.0 !REF: C4H8OOH1-2O2<=>NC4KET12+OH 2.000E+011 0.000 31500.0 C4H8OOH1-3O2<=>NC4KET13+OH 2.500E+010 0.000 21400.0 C4H8OOH1-4O2<=>NC4KET14+OH 3.125E+009 0.000 19350.0 C4H8OOH2-1O2<=>NC4KET21+OH 1.000E+011 0.000 28850.0 C4H8OOH2-3O2<=>NC4KET23+OH 1.000E+011 0.000 28850.0 C4H8OOH2-4O2<=>NC4KET24+OH 1.250E+010 0.000 17850.0 !REF: NC4KET12=>C2H5CHO+HCO+OH 1.050E+016 0.000 41600.0 NC4KET13=>CH3CHO+CH2CHO+OH 1.050E+016 0.000 41600.0 NC4KET14=>CH2CH2CHO+CH2O+OH 1.500E+016 0.000 42000.0 NC4KET21=>CH2O+C2H5CO+OH 1.500E+016 0.000 42000.0 NC4KET23=>CH3CHO+CH3CO+OH 1.050E+016 0.000 41600.0 NC4KET24=>CH2O+CH3COCH2+OH 1.500E+016 0.000 42000.0 !REF:analogy to c2h5oh+x<=>pc2h4oh+hx; curran 1995 C2H5COCH3+OH<=>CH2CH2COCH3+H2O 7.550E+009 0.970 1586.0 !REF:analogy to c2h5coc2h5+oh<=>products; curran 1995 C2H5COCH3+OH<=>CH3CHCOCH3+H2O 8.450E+011 0.000 -228.0 !REF:analogy to ch3coch3+x<=>ch2coch3+hx x 0.5; curran 1995 C2H5COCH3+OH<=>C2H5COCH2+H2O 5.100E+011 0.000 1192.0 !REF:analogy to c3h8+x<=>pc3h7+hx x 0.5 tsang 88; curran 1995 C2H5COCH3+HO2<=>CH2CH2COCH3+H2O2 2.380E+004 2.550 16490.0 !REF:analogy to c3h8+x<=>c3h7+hx tsang 88 ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 C2H5COCH3+HO2<=>CH3CHCOCH3+H2O2 2.000E+011 0.000 8698.0 C2H5COCH3+HO2<=>C2H5COCH2+H2O2 2.380E+004 2.550 14690.0 !REF:analogy to c2h5oh+x<=>pc2h4oh+hx; curran 1995 C2H5COCH3+O<=>CH2CH2COCH3+OH 2.250E+013 0.000 7700.0 !REF:analogy to c2h5oh+x<=>sc2h4oh+hx ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 C2H5COCH3+O<=>CH3CHCOCH3+OH 3.070E+013 0.000 3400.0 !REF:analogy to ch3coch3+x<=>ch2coch3+hx x 0.5; curran 1995 C2H5COCH3+O<=>C2H5COCH2+OH 5.000E+012 0.000 5962.0 !REF:analogy to c2h5oh+x<=>pc2h4oh+hx; curran 1995 C2H5COCH3+H<=>CH2CH2COCH3+H2 9.160E+006 2.000 7700.0 !REF:analogy to c3h8+x<=>c3h7+hx tsang 88 ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 C2H5COCH3+H<=>CH3CHCOCH3+H2 4.460E+006 2.000 3200.0 !REF:analogy to ch3coch3+x<=>ch2coch3+hx x 0.5; curran 1995 C2H5COCH3+H<=>C2H5COCH2+H2 9.300E+012 0.000 6357.0 !REF:analogy to c2h5oh+x<=>pc2h4oh+hx; curran 1995 C2H5COCH3+O2<=>CH2CH2COCH3+HO2 2.050E+013 0.000 51310.0 !REF:analogy to c2h5oh+x<=>sc2h4oh+hx ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 C2H5COCH3+O2<=>CH3CHCOCH3+HO2 1.550E+013 0.000 41970.0 !REF:analogy to c2h5oh+x<=>sc2h4oh+hx ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 C2H5COCH3+O2<=>C2H5COCH2+HO2 2.050E+013 0.000 49150.0 !REF:analogy to c2h5oh+x<=>pc2h4oh+hx; curran 1995 C2H5COCH3+CH3<=>CH2CH2COCH3+CH4 3.190E+001 3.170 7172.0 !REF:analogy to c2h5oh+x<=>sc2h4oh+hx ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 C2H5COCH3+CH3<=>CH3CHCOCH3+CH4 1.740E+000 3.460 3680.0 !REF:analogy to ch3coch3+x<=>ch2coch3+hx x 0.5; curran 1995 C2H5COCH3+CH3<=>C2H5COCH2+CH4 1.620E+011 0.000 9630.0 !REF:analogy to c3h8+x<=>pc3h7+hx x 0.5 tsang 88; curran 1995 C2H5COCH3+CH3O<=>CH2CH2COCH3+CH3OH 2.170E+011 0.000 6460.0 !REF:analogy to c3h8+x<=>c3h7+hx tsang 88 ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 C2H5COCH3+CH3O<=>CH3CHCOCH3+CH3OH 1.450E+011 0.000 2771.0 !REF:analogy to c3h8+x<=>c3h7+hx tsang 88 ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 C2H5COCH3+CH3O<=>C2H5COCH2+CH3OH 2.170E+011 0.000 4660.0 !REF:analogy to c3h8+x<=>pc3h7+hx x 0.5 tsang 88; curran 1995 C2H5COCH3+CH3O2<=>CH2CH2COCH3+CH3O2H 3.010E+012 0.000 19380.0 !REF:analogy to c3h8+x<=>c3h7+hx tsang 88 ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 C2H5COCH3+CH3O2<=>CH3CHCOCH3+CH3O2H 2.000E+012 0.000 15250.0 !REF:analogy to c3h8+x<=>c3h7+hx tsang 88 ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 C2H5COCH3+CH3O2<=>C2H5COCH2+CH3O2H 3.010E+012 0.000 17580.0 !REF:analogy to c2h5oh+x<=>pc2h4oh+hx; curran 1995 C2H5COCH3+C2H3<=>CH2CH2COCH3+C2H4 5.000E+011 0.000 10400.0 !REF:analogy to c2h5oh+x<=>sc2h4oh+hx ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 C2H5COCH3+C2H3<=>CH3CHCOCH3+C2H4 3.000E+011 0.000 3400.0 !REF:analogy to ch3coch3+x<=>ch2coch3+hx x 0.5; curran 1995 C2H5COCH3+C2H3<=>C2H5COCH2+C2H4 6.150E+010 0.000 4278.0 !REF:analogy to c2h5oh+x<=>pc2h4oh+hx; curran 1995 C2H5COCH3+C2H5<=>CH2CH2COCH3+C2H6 5.000E+010 0.000 13400.0 !REF:analogy to c2h5oh+x<=>sc2h4oh+hx ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 C2H5COCH3+C2H5<=>CH3CHCOCH3+C2H6 3.000E+010 0.000 8600.0 !REF:analogy to c2h5oh+x<=>sc2h4oh+hx ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 C2H5COCH3+C2H5<=>C2H5COCH2+C2H6 5.000E+010 0.000 11600.0 !REF: Curran and Gaffuri, 1995 CH3CHCOCH3+O2<=>CH3CHOOCOCH3 1.000E+011 0.000 0.0 CH3CHOOCOCH3<=>CH2CHOOHCOCH3 8.900E+012 0.000 29700.0 C2H3COCH3+HO2<=>CH2CHOOHCOCH3 7.000E+010 0.000 7800.0 !REF: CH2CH2CHO<=>C2H4+HCO 3.127E+013 -0.520 24590.0 CH2CH2COCH3<=>C2H4+CH3CO 1.000E+014 0.000 18000.0 !REF: wkm 19/ 04/ 2010 C2H5COCH2<=>CH2CO+C2H5 1.000E+014 0.000 35000.0 !REF:analogy with ic3h6cho+x --> products C2H3COCH3+H<=>CH3CHCOCH3 5.000E+012 0.000 1200.0 !REF:analogy with ic3h6cho+x --> products CH3CHCO+CH3<=>CH3CHCOCH3 1.230E+011 0.000 7800.0 !REF:analogy with acetaldehyde NC3H7CHO+O2<=>NC3H7CO+HO2 1.200E+005 2.500 37560.0 NC3H7CHO+OH<=>NC3H7CO+H2O 2.000E+006 1.800 -1300.0 NC3H7CHO+H<=>NC3H7CO+H2 4.140E+009 1.120 2320.0 NC3H7CHO+O<=>NC3H7CO+OH 5.940E+012 0.000 1868.0 !REF:half of ch2o+ho2 NC3H7CHO+HO2<=>NC3H7CO+H2O2 4.090E+004 2.500 10200.0 !REF:analogy with acetaldehyde NC3H7CHO+CH3<=>NC3H7CO+CH4 2.890E-003 4.620 3210.0 NC3H7CHO+CH3O<=>NC3H7CO+CH3OH 1.000E+012 0.000 3300.0 !REF:pitz estimate NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 4.090E+004 2.500 10200.0 !REF:Curran estimate NC3H7CHO+OH<=>C3H6CHO-1+H2O 5.280E+009 0.970 1586.0 NC3H7CHO+OH<=>C3H6CHO-2+H2O 4.680E+007 1.610 -35.0 NC3H7CHO+OH<=>C3H6CHO-3+H2O 5.520E+002 3.120 -1176.0 NC3H7CHO+HO2<=>C3H6CHO-1+H2O2 2.379E+004 2.550 16490.0 NC3H7CHO+HO2<=>C3H6CHO-2+H2O2 9.640E+003 2.600 13910.0 NC3H7CHO+HO2<=>C3H6CHO-3+H2O2 3.440E+012 0.050 17880.0 !REF:curran estimate NC3H7CHO+CH3O2<=>C3H6CHO-1+CH3O2H 2.379E+004 2.550 16490.0 NC3H7CHO+CH3O2<=>C3H6CHO-2+CH3O2H 9.640E+003 2.600 13910.0 NC3H7CHO+CH3O2<=>C3H6CHO-3+CH3O2H 3.440E+012 0.050 17880.0 NC3H7CO<=>NC3H7+CO 1.000E+011 0.000 9600.0 !REF:reverse addn. across double bond. Forward from thermrxn. Curran 95. C3H6CHO-1<=>C2H4+CH2CHO 7.400E+011 0.000 21970.0 !REF:Curran estimate C2H5CHCO+H<=>C3H6CHO-3 5.000E+012 0.000 1200.0 C2H3CHO+CH3<=>C3H6CHO-3 1.230E+011 0.000 7800.0 SC3H5CHO+H<=>C3H6CHO-2 5.000E+012 0.000 2900.0 C3H6+HCO<=>C3H6CHO-2 1.000E+011 0.000 6000.0 C2H5CHCO+OH<=>NC3H7+CO2 3.730E+012 0.000 -1010.0 C2H5CHCO+H<=>NC3H7+CO 4.400E+012 0.000 1459.0 C2H5CHCO+O<=>C3H6+CO2 3.200E+012 0.000 -437.0 !REF:analogy with acetaldehyde SC3H5CHO+OH<=>SC3H5CO+H2O 2.690E+010 0.760 -340.0 !REF:pitz estimate C3H5-S+CO<=>SC3H5CO 5.000E+012 0.000 8000.0 !REF:analogy with ic3h5cho+x --> ic3h5co+hx SC3H5CHO+HO2<=>SC3H5CO+H2O2 1.000E+012 0.000 11920.0 SC3H5CHO+CH3<=>SC3H5CO+CH4 3.980E+012 0.000 8700.0 SC3H5CHO+O<=>SC3H5CO+OH 7.180E+012 0.000 1389.0 SC3H5CHO+O2<=>SC3H5CO+HO2 4.000E+013 0.000 37600.0 SC3H5CHO+H<=>SC3H5CO+H2 2.600E+012 0.000 2600.0 !REF:curran estimate C2H3COCH3+OH<=>CH3CHO+CH3CO 1.000E+011 0.000 0.0 C2H3COCH3+OH=>CH2CO+C2H3+H2O 5.100E+011 0.000 1192.0 C2H3COCH3+HO2=>CH2CHO+CH3CO+OH 6.030E+009 0.000 7949.0 C2H3COCH3+HO2=>CH2CO+C2H3+H2O2 8.500E+012 0.000 20460.0 C2H3COCH3+CH3O2=>CH2CHO+CH3CO+CH3O 3.970E+011 0.000 17050.0 C2H3COCH3+CH3O2=>CH2CO+C2H3+CH3O2H 3.010E+012 0.000 17580.0 !REF:new fit from tibor nagy based on: !REF:Oehlschlaeger et al. J. Phys. Chem. A 2004, 108:4247-4253 IC4H10(+M)<=>CH3+IC3H7(+M) 2.520E+031 -4.102 91495.0 LOW/ 2.410E+019 0.000 52576.0/ TROE/ 3.662E-001 8.153E+002 6.079E+001 1.000E+020/ !REF:Oehlschlaeger et al. J. Phys. Chem. A 2004, 108:4247-4253. IC4H10<=>TC4H9+H 2.510E+098 -23.810 145300.0 IC4H10<=>IC4H9+H 9.850E+095 -23.110 147600.0 !REF:Tsang, J. Phys. Chem. Ref. Data 19, 1-68 (1990) IC4H10+H<=>TC4H9+H2 6.020E+005 2.400 2583.0 IC4H10+H<=>IC4H9+H2 1.810E+006 2.540 6756.0 IC4H10+CH3<=>TC4H9+CH4 9.040E-001 3.460 4598.0 IC4H10+CH3<=>IC4H9+CH4 1.360E+000 3.650 7154.0 !REF:Joe Michaels Symp. Paper 2008. IC4H10+OH<=>TC4H9+H2O 2.925E+004 2.531 -1659.0 IC4H10+OH<=>IC4H9+H2O 6.654E+004 2.665 -168.9 !REF:allara and shaw analog IC4H10+C2H5<=>IC4H9+C2H6 1.510E+012 0.000 10400.0 !REF:from isobutyl rate IC4H10+C2H5<=>TC4H9+C2H6 1.000E+011 0.000 7900.0 !REF:J. Aguilera-Iparraguirre et al. J Phys Chem A (2008) 112(30): 7047-7054. IC4H10+HO2<=>IC4H9+H2O2 6.120E+001 3.590 17160.0 !REF: x0.666 IC4H10+HO2<=>TC4H9+H2O2 4.332E+002 3.010 12090.0 !REF:fit to Tsang 90 and Cohen data !REF:NIST Standard Reference Database 17 -2Q98 IC4H10+O<=>TC4H9+OH 1.968E+005 2.402 1150.0 IC4H10+O<=>IC4H9+OH 4.046E+007 2.034 5136.0 !REF:analogy to c3h8+ch3o IC4H10+CH3O<=>IC4H9+CH3OH 4.800E+011 0.000 7000.0 !REF:tamura estimate IC4H10+CH3O<=>TC4H9+CH3OH 1.900E+010 0.000 2800.0 !REF: IC4H10+O2<=>IC4H9+HO2 9.000E+013 0.000 52290.0 IC4H10+O2<=>TC4H9+HO2 1.000E+013 0.000 48200.0 !REF:based on (Scaled as per carstensen !REF:J. Aguilera-Iparraguirre et al. J Phys Chem A (2008) 112(30): 7047-7054. IC4H10+CH3O2<=>IC4H9+CH3O2H 2.079E+000 3.970 18280.0 !REF:Scott and Walker C&F 129(4) 365--377 2002 (*1.5) IC4H10+C2H5O2<=>IC4H9+C2H5O2H 2.550E+013 0.000 20460.0 !REF:analogy to c2h6+ho2 IC4H10+CH3CO3<=>IC4H9+CH3CO3H 2.550E+013 0.000 20460.0 IC4H10+NC3H7O2<=>IC4H9+NC3H7O2H 2.550E+013 0.000 20460.0 IC4H10+IC3H7O2<=>IC4H9+IC3H7O2H 2.550E+013 0.000 20460.0 IC4H10+IC4H9O2<=>IC4H9+IC4H9O2H 2.550E+013 0.000 20460.0 IC4H10+TC4H9O2<=>IC4H9+TC4H9O2H 2.550E+013 0.000 20460.0 !REF:analogy with rh+ro2 --> r+ro2h IC4H10+O2CHO<=>IC4H9+HO2CHO 2.520E+013 0.000 20440.0 IC4H10+O2CHO<=>TC4H9+HO2CHO 2.800E+012 0.000 16010.0 !REF:westbrook estimate IC4H10+SC4H9O2<=>IC4H9+SC4H9O2H 2.250E+013 0.000 20460.0 !REF:walker, r. w., 22nd symposium (international) on combustion seattle, august, 1988 IC4H10+SC4H9O2<=>TC4H9+SC4H9O2H 2.800E+012 0.000 16000.0 !REF:westbrook estimate IC4H10+PC4H9O2<=>IC4H9+PC4H9O2H 2.250E+013 0.000 20460.0 !REF:walker, r. w., 22nd symposium (international) on combustion seattle, august, 1988 IC4H10+PC4H9O2<=>TC4H9+PC4H9O2H 2.800E+012 0.000 16000.0 !REF:based on (Scaled as per carstensen !REF:J. Aguilera-Iparraguirre et al. J Phys Chem A (2008) 112(30): 7047-7054. IC4H10+CH3O2<=>TC4H9+CH3O2H 1.366E+002 3.120 13190.0 !REF:walker, r. w., 22nd symposium (international) on combustion seattle, august, 1988 IC4H10+C2H5O2<=>TC4H9+C2H5O2H 2.800E+012 0.000 16000.0 IC4H10+CH3CO3<=>TC4H9+CH3CO3H 2.800E+012 0.000 16000.0 IC4H10+NC3H7O2<=>TC4H9+NC3H7O2H 2.800E+012 0.000 16000.0 IC4H10+IC3H7O2<=>TC4H9+IC3H7O2H 2.800E+012 0.000 16000.0 IC4H10+IC4H9O2<=>TC4H9+IC4H9O2H 2.800E+012 0.000 16000.0 IC4H10+TC4H9O2<=>TC4H9+TC4H9O2H 2.800E+012 0.000 16000.0 !REF:westbrook and pitz estimate (1983) IC4H10+IC4H9<=>TC4H9+IC4H10 2.500E+010 0.000 7900.0 !REF:estimate IC4H9+HO2<=>IC4H9O+OH 7.000E+012 0.000 -1000.0 TC4H9+HO2<=>TC4H9O+OH 7.000E+012 0.000 -1000.0 CH3O2+IC4H9<=>CH3O+IC4H9O 7.000E+012 0.000 -1000.0 CH3O2+TC4H9<=>CH3O+TC4H9O 7.000E+012 0.000 -1000.0 !REF: IC4H9<=>TC4H9 3.560E+010 0.880 34600.0 !REF:curran Int J Chem Kinet 38:250?75, 2006 IC4H8+H<=>IC4H9 6.250E+011 0.510 2620.0 C3H6+CH3<=>IC4H9 1.890E+003 2.670 6850.0 H+IC4H8<=>TC4H9 1.060E+012 0.510 1230.0 !REF: TC4H9+O2<=>IC4H8+HO2 8.370E-001 3.590 11960.0 IC4H9+O2<=>IC4H8+HO2 1.070E+000 3.710 9322.0 NC3H7O2+IC4H9<=>NC3H7O+IC4H9O 7.000E+012 0.000 -1000.0 NC3H7O2+TC4H9<=>NC3H7O+TC4H9O 7.000E+012 0.000 -1000.0 NC3H7O2+IC4H7<=>NC3H7O+IC4H7O 7.000E+012 0.000 -1000.0 SC4H9O2+IC4H9<=>SC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 SC4H9O2+TC4H9<=>SC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+IC4H9<=>PC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+TC4H9<=>PC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+IC4H7<=>PC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 SC4H9O2+IC4H7<=>SC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 !REF: IC4H9+O2<=>IC4H9O2 2.260E+012 0.000 0.0 TC4H9+O2<=>TC4H9O2 1.410E+013 0.000 0.0 !REF:walker, r. w., 22nd symposium (international) on combustion, seattle, august, 1988. IC4H9O2+C4H10<=>IC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 TC4H9O2+C4H10<=>TC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 !REF:westbrook estimate IC4H9O2+C4H10<=>IC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 TC4H9O2+C4H10<=>TC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 !REF:estimate IC3H7O2+IC4H9<=>IC3H7O+IC4H9O 7.000E+012 0.000 -1000.0 IC3H7O2+TC4H9<=>IC3H7O+TC4H9O 7.000E+012 0.000 -1000.0 IC3H7O2+IC4H7<=>IC3H7O+IC4H7O 7.000E+012 0.000 -1000.0 !REF:analogy to c3h6+ho2. IC4H9O2+C3H6<=>IC4H9O2H+C3H5-A 3.240E+011 0.000 14900.0 TC4H9O2+C3H6<=>TC4H9O2H+C3H5-A 3.240E+011 0.000 14900.0 !REF:westbrook estimate IC4H9O2+IC4H8<=>IC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 TC4H9O2+IC4H8<=>TC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 PC4H9O2+IC4H8<=>PC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 SC4H9O2+IC4H8<=>SC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 IC3H7O2+IC4H8<=>IC3H7O2H+IC4H7 1.400E+012 0.000 14900.0 NC3H7O2+IC4H8<=>NC3H7O2H+IC4H7 1.400E+012 0.000 14900.0 IC4H9O2+C4H8-1<=>IC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 TC4H9O2+C4H8-1<=>TC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 IC4H9O2+C4H8-2<=>IC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 TC4H9O2+C4H8-2<=>TC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 CC4H8O+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 CC4H8O+H=>CH2O+C3H5-A+H2 3.510E+007 2.000 5000.0 CC4H8O+O=>CH2O+C3H5-A+OH 1.124E+014 0.000 5200.0 CC4H8O+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 CC4H8O+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 CC4H8O+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 !REF:pitz estimate C2H4+TC4H9O2<=>C2H3+TC4H9O2H 8.590E+000 3.754 27132.0 !REF:westbrook estimate TC4H9O2+CH4<=>TC4H9O2H+CH3 1.130E+013 0.000 20460.0 !REF:Tsang & Hampson, Methane, J. Phys. Chem. Ref. Data, vol 15, 1986 H2+TC4H9O2<=>H+TC4H9O2H 3.010E+013 0.000 26030.0 !REF:westbrook estimate TC4H9O2+C2H6<=>TC4H9O2H+C2H5 1.700E+013 0.000 20460.0 TC4H9O2+C3H8<=>TC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 TC4H9O2+C3H8<=>TC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 TC4H9O2+CH3OH<=>TC4H9O2H+CH2OH 6.300E+012 0.000 19360.0 TC4H9O2+C2H5OH<=>TC4H9O2H+PC2H4OH 6.300E+012 0.000 19360.0 TC4H9O2+C2H5OH<=>TC4H9O2H+SC2H4OH 4.200E+012 0.000 15000.0 !REF:half of ch2o+ho2 IC4H9O2+CH3CHO<=>IC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 TC4H9O2+CH3CHO<=>TC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 IC4H9O2+C2H3CHO<=>IC4H9O2H+C2H3CO 2.800E+012 0.000 13600.0 TC4H9O2+C2H3CHO<=>TC4H9O2H+C2H3CO 2.800E+012 0.000 13600.0 IC4H9O2+C2H5CHO<=>IC4H9O2H+C2H5CO 2.800E+012 0.000 13600.0 TC4H9O2+C2H5CHO<=>TC4H9O2H+C2H5CO 2.800E+012 0.000 13600.0 !REF:Estimate? IC4H9O2+HO2<=>IC4H9O2H+O2 1.750E+010 0.000 -3275.0 TC4H9O2+HO2<=>TC4H9O2H+O2 1.750E+010 0.000 -3275.0 !REF:westbrook estimate IC4H9O2+H2O2<=>IC4H9O2H+HO2 2.400E+012 0.000 10000.0 TC4H9O2+H2O2<=>TC4H9O2H+HO2 2.400E+012 0.000 10000.0 IC4H9O2+CH2O<=>IC4H9O2H+HCO 1.300E+011 0.000 9000.0 TC4H9O2+CH2O<=>TC4H9O2H+HCO 1.300E+011 0.000 9000.0 !REF: IC4H9O2+CH3O2=>IC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+CH3O2=>TC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+C2H5O2=>IC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+C2H5O2=>TC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+CH3CO3=>IC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 TC4H9O2+CH3CO3=>TC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 IC4H9O2+IC4H9O2=>O2+IC4H9O+IC4H9O 1.400E+016 -1.610 1860.0 IC4H9O2+TC4H9O2=>IC4H9O+TC4H9O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+TC4H9O2=>O2+TC4H9O+TC4H9O 1.400E+016 -1.610 1860.0 IC4H9O2+PC4H9O2=>IC4H9O+PC4H9O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+PC4H9O2=>TC4H9O+PC4H9O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+SC4H9O2=>IC4H9O+SC4H9O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+SC4H9O2=>TC4H9O+SC4H9O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+NC3H7O2=>IC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+NC3H7O2=>TC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+IC3H7O2=>IC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+IC3H7O2=>TC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+HO2=>IC4H9O+OH+O2 1.400E+016 -1.610 1860.0 TC4H9O2+HO2=>TC4H9O+OH+O2 1.400E+016 -1.610 1860.0 !REF:estimate IC4H9O2+CH3<=>IC4H9O+CH3O 7.000E+012 0.000 -1000.0 IC4H9O2+C2H5<=>IC4H9O+C2H5O 7.000E+012 0.000 -1000.0 IC4H9O2+IC3H7<=>IC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 IC4H9O2+NC3H7<=>IC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 IC4H9O2+PC4H9<=>IC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 IC4H9O2+SC4H9<=>IC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 IC4H9O2+IC4H9<=>IC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 IC4H9O2+TC4H9<=>IC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 IC4H9O2+C3H5-A<=>IC4H9O+C3H5O 7.000E+012 0.000 -1000.0 IC4H9O2+C4H71-3<=>IC4H9O+C4H7O 7.000E+012 0.000 -1000.0 IC4H9O2+IC4H7<=>IC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 TC4H9O2+CH3<=>TC4H9O+CH3O 7.000E+012 0.000 -1000.0 TC4H9O2+C2H5<=>TC4H9O+C2H5O 7.000E+012 0.000 -1000.0 TC4H9O2+IC3H7<=>TC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 TC4H9O2+NC3H7<=>TC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 TC4H9O2+PC4H9<=>TC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 TC4H9O2+SC4H9<=>TC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 TC4H9O2+IC4H9<=>TC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 TC4H9O2+TC4H9<=>TC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 TC4H9O2+C3H5-A<=>TC4H9O+C3H5O 7.000E+012 0.000 -1000.0 TC4H9O2+C4H71-3<=>TC4H9O+C4H7O 7.000E+012 0.000 -1000.0 TC4H9O2+IC4H7<=>TC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 !REF:westbrook estimate IC4H9O2+C2H4<=>IC4H9O2H+C2H3 2.000E+011 0.000 6000.0 IC4H9O2+CH4<=>IC4H9O2H+CH3 1.130E+013 0.000 20460.0 !REF:Tsang & Hampson, Methane, J. Phys. Chem. Ref. Data, vol 15, 1986 H2+IC4H9O2<=>H+IC4H9O2H 3.010E+013 0.000 26030.0 !REF:westbrook estimate IC4H9O2+C2H6<=>IC4H9O2H+C2H5 1.700E+013 0.000 20460.0 IC4H9O2+C3H8<=>IC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 IC4H9O2+C3H8<=>IC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 IC4H9O2+CH3OH<=>IC4H9O2H+CH2OH 6.300E+012 0.000 19360.0 IC4H9O2+C2H5OH<=>IC4H9O2H+PC2H4OH 6.300E+012 0.000 19360.0 IC4H9O2+C2H5OH<=>IC4H9O2H+SC2H4OH 4.200E+012 0.000 15000.0 !REF: IC4H9O2H<=>IC4H9O+OH 1.500E+016 0.000 42500.0 TC4H9O2H<=>TC4H9O+OH 5.950E+015 0.000 42540.0 !REF:analogy ch3o+x --> ch2o+hx Tsang/ Hampson 86 IC4H9O+HO2<=>IC3H7CHO+H2O2 1.000E+012 0.000 0.0 IC4H9O+OH<=>IC3H7CHO+H2O 1.810E+013 0.000 0.0 IC4H9O+CH3<=>IC3H7CHO+CH4 2.400E+013 0.000 0.0 IC4H9O+O<=>IC3H7CHO+OH 6.000E+012 0.000 0.0 IC4H9O+H<=>IC3H7CHO+H2 1.990E+013 0.000 0.0 !REF:Curran Inc. Int J Chem Kinet 38: 250?75, 2006 IC3H7CHO+H<=>IC4H9O 1.000E+012 0.000 5860.0 CH2O+IC3H7<=>IC4H9O 5.000E+010 0.000 2330.0 CH3COCH3+CH3<=>TC4H9O 1.500E+011 0.000 11900.0 !REF:!zabarnick, s. and heicklen, j., ijck, 17, 503 (1985). IC4H9O+O2<=>IC3H7CHO+HO2 1.930E+011 0.000 1660.0 !REF:pitz estimate TC4H9O+O2<=>IC4H8O+HO2 8.100E+011 0.000 4700.0 !REF:Flowers, M.C.; Parker, R.M. Intl. J. Chem. Kinet. 443-452, 1971. !REF: x 2.0 IC4H8O<=>IC3H7CHO 4.180E+013 0.000 52720.0 !REF: IC4H8O+OH<=>IC3H6CHO+H2O 1.250E+012 0.000 0.0 IC4H8O+H<=>IC3H6CHO+H2 1.250E+012 0.000 0.0 IC4H8O+HO2<=>IC3H6CHO+H2O2 2.500E+012 0.000 15000.0 IC4H8O+CH3O2<=>IC3H6CHO+CH3O2H 2.500E+012 0.000 19000.0 IC4H8O+CH3<=>IC3H6CHO+CH4 5.000E+010 0.000 10000.0 IC4H8O+O<=>IC3H6CHO+OH 1.250E+012 0.000 0.0 !REF:analogy with c3h5-a+x --> products. Literature values TC3H6CHO+H<=>IC3H7CHO 2.000E+014 0.000 0.0 !REF:Tsang J. Phys. Chem. Ref. Data 17, 887 (1988) IC3H7+HCO<=>IC3H7CHO 1.810E+013 0.000 0.0 !REF: IC3H7CHO+HO2<=>IC3H7CO+H2O2 3.000E+012 0.000 11920.0 !REF:Baldwin, R.R.; Walker, R.W. !REF:Symp. Intl. Comb. Proc. 1979, 17, 525. IC3H7CHO+HO2<=>TC3H6CHO+H2O2 8.000E+010 0.000 11920.0 !REF:Birrell, R.N.; Trotman-Dickenson, A.F. J. Chem. Soc. 1960, 2059 IC3H7CHO+CH3<=>IC3H7CO+CH4 3.980E+012 0.000 8700.0 !REF:Singleton, D.L. et al. Can. J. Chem. 1977, 55, 3321. IC3H7CHO+O<=>IC3H7CO+OH 7.180E+012 0.000 1389.0 !REF:!Baldwin, R.R. et al. J. Chem. Soc. Far. Trans. 1979, 75, 1433 IC3H7CHO+O2<=>IC3H7CO+HO2 4.000E+013 0.000 37600.0 !REF:Semmes et al. Intl. J. Chem. Kinet. 1985, 17, 303. IC3H7CHO+OH<=>IC3H7CO+H2O 2.690E+010 0.760 -340.0 IC3H7CHO+OH<=>TC3H6CHO+H2O 1.684E+012 0.000 -781.0 !REF: Curran estimate IC3H7CHO+H<=>IC3H7CO+H2 2.600E+012 0.000 2600.0 IC3H7CHO+OH<=>IC3H6CHO+H2O 3.120E+006 2.000 -298.0 IC3H7CHO+HO2<=>IC3H6CHO+H2O2 2.740E+004 2.550 15500.0 IC3H7CHO+CH3O2<=>IC3H6CHO+CH3O2H 4.760E+004 2.550 16490.0 !REF:Naroznik, M; Niedzielski, J. J. Photochem. 1986, 32, 281 IC3H7+CO<=>IC3H7CO 1.500E+011 0.000 4810.0 !REF:Curran estimate C3H6+HCO<=>IC3H6CHO 1.000E+011 0.000 7800.0 C2H3CHO+CH3<=>IC3H6CHO 1.000E+011 0.000 7800.0 !REF: IC4H8+OH<=>IC4H8OH 9.930E+011 0.000 -960.0 IC4H8OH+O2<=>IO2C4H8OH 1.200E+011 0.000 -1100.0 IO2C4H8OH=>CH3COCH3+CH2O+OH 1.250E+010 0.000 18900.0 IC4H9O2<=>IC4H8O2H-I 7.500E+010 0.000 24400.0 TC4H9O2<=>TC4H8O2H-I 9.000E+011 0.000 34500.0 IC4H9O2<=>IC4H8O2H-T 1.000E+011 0.000 29200.0 IC4H9O2<=>IC4H8+HO2 2.265E+035 -7.220 39490.0 TC4H9O2<=>IC4H8+HO2 7.612E+042 -9.410 41490.0 !REF: IC4H8O2H-I+O2<=>IC4H8OOH-IO2 2.260E+012 0.000 0.0 TC4H8O2H-I+O2<=>TC4H8OOH-IO2 2.260E+012 0.000 0.0 IC4H8O2H-T+O2<=>IC4H8OOH-TO2 1.410E+013 0.000 0.0 !REF: IC4H8OOH-IO2<=>IC4KETII+OH 5.000E+010 0.000 21400.0 IC4H8OOH-TO2<=>IC4KETIT+OH 4.000E+011 0.000 31500.0 TC4H8OOH-IO2<=>TIC4H7Q2-I 7.500E+010 0.000 24400.0 !REF:curran estimate IC4H7OOH+HO2<=>TIC4H7Q2-I 1.000E+011 0.000 10600.0 !REF: IC4H8OOH-IO2<=>IIC4H7Q2-I 3.750E+010 0.000 24400.0 IC4H8OOH-IO2<=>IIC4H7Q2-T 1.000E+011 0.000 29200.0 IC4H8OOH-TO2<=>TIC4H7Q2-I 6.000E+011 0.000 34500.0 !REF:curran estimate AC3H5OOH+CH2O2H<=>IIC4H7Q2-I 8.500E+010 0.000 10600.0 IC4H7OOH+HO2<=>IIC4H7Q2-T 1.000E+011 0.000 7800.0 CH2O2H<=>CH2O+OH 9.000E+014 0.000 1500.0 IC4KETII=>CH2O+C2H5CO+OH 1.500E+016 0.000 42000.0 IC4KETIT=>CH3COCH3+HCO+OH 9.500E+015 0.000 42540.0 !REF: IC4H8+HO2<=>TC4H8O2H-I 3.970E+011 0.000 12620.0 IC4H8+HO2<=>IC4H8O2H-T 3.970E+011 0.000 12620.0 !REF:green 2003 IC4H8O2H-I<=>CC4H8O+OH 4.470E+011 0.000 21900.0 IC4H8O2H-T<=>IC4H8O+OH 3.090E+012 0.000 13400.0 TC4H8O2H-I<=>IC4H8O+OH 3.980E+012 0.000 17000.0 !REF: IC4H8O2H-I=>OH+CH2O+C3H6 8.451E+015 -0.680 29170.0 IC4H8<=>C3H5-T+CH3 1.920E+066 -14.220 128100.0 IC4H8<=>IC4H7+H 3.070E+055 -11.490 114300.0 IC4H8+H<=>C3H6+CH3 5.680E+033 -5.720 20000.0 !REF:Analogy with Tsang '92: c3h6+r<=>products IC4H8+H<=>IC4H7+H2 3.400E+005 2.500 2492.0 !REF:Analogy with Tsang '91: c3h6+r<=>products IC4H8+O=>CH2CO+CH3+CH3 3.330E+007 1.760 76.0 !REF: IC4H8+O=>IC3H6CO+H+H 1.660E+007 1.760 76.0 !REF:Analogy with Tsang '91: c3h6+r<=>products IC4H8+O<=>IC4H7+OH 1.206E+011 0.700 7633.0 !REF: IC4H8+CH3<=>IC4H7+CH4 4.420E+000 3.500 5675.0 IC4H8+HO2<=>IC4H7+H2O2 1.928E+004 2.600 13910.0 !REF:analogy with rh+ro2 --> r+ro2h IC4H8+O2CHO<=>IC4H7+HO2CHO 1.928E+004 2.600 13910.0 !REF: IC4H8+O2<=>IC4H7+HO2 6.000E+012 0.000 39900.0 !REF:westbrook and pitz estimate 1983 IC4H8+C3H5-A<=>IC4H7+C3H6 7.940E+011 0.000 20500.0 IC4H8+C3H5-S<=>IC4H7+C3H6 7.940E+011 0.000 20500.0 IC4H8+C3H5-T<=>IC4H7+C3H6 7.940E+011 0.000 20500.0 IC4H8+OH<=>IC4H7+H2O 5.200E+006 2.000 -298.0 IC4H8+O<=>IC3H7+HCO 1.580E+007 1.760 -1216.0 !REF: IC4H8+CH3O2<=>IC4H7+CH3O2H 1.928E+004 2.600 13910.0 !REF:baldwin, r. r., dean, c. e., and walker, r. w., jcs faraday 2, 82, 1445 (1986) IC4H8+HO2<=>IC4H8O+OH 1.290E+012 0.000 13340.0 !REF:anology with Bozzelli c3h5-a+o2 @ 10 atm IC4H7+O2<=>IC3H5CHO+OH 2.470E+013 -0.450 23020.0 IC4H7+O2<=>CH3COCH2+CH2O 7.140E+015 -1.210 21050.0 IC4H7+O2=>C3H4-A+CH2O+OH 7.290E+029 -5.710 21450.0 !REF: IC4H7+O<=>IC3H5CHO+H 6.030E+013 0.000 0.0 IC4H7<=>C3H4-A+CH3 1.230E+047 -9.740 74260.0 CH3O2+IC4H7<=>CH3O+IC4H7O 7.000E+012 0.000 -1000.0 IC4H7+HO2<=>IC4H7O+OH 7.000E+012 0.000 -1000.0 C3H5-T+CH2O<=>IC4H7O 1.000E+011 0.000 12600.0 !REF:Ea<=>8.6+7 (Ring Strain+Eabs of Primary H by RO) IC4H7O<=>IC4H6OH 1.391E+011 0.000 15600.0 IC4H7O<=>IC3H5CHO+H 5.000E+013 0.000 29100.0 !REF:analogy c3h5-a+x --> products IC4H6OH+H2<=>IC4H7OH+H 2.160E+004 2.380 18990.0 !REF: IC4H7OH+O2<=>IC4H6OH+HO2 6.000E+013 0.000 39900.0 !REF:rate constant analogy to c3h5-a+ch2o (x 5) IC4H6OH+CH2O<=>IC4H7OH+HCO 6.300E+008 1.900 18190.0 !REF:curran estimate IC4H6OH+IC4H8<=>IC4H7OH+IC4H7 4.700E+002 3.300 19840.0 IC4H6OH+H<=>IC4H7OH 1.000E+014 0.000 0.0 IC4H6OH+H2O2<=>IC4H7OH+HO2 7.830E+005 2.050 13580.0 C3H4-A+CH2OH<=>IC4H6OH 1.000E+011 0.000 9200.0 !REF:From Baulch et al. J. Phys. Chem. Ref. Data, 21, 411--429, 1992 IC4H7O+O2<=>IC3H5CHO+HO2 3.000E+010 0.000 1649.0 !REF:Tsang & Hampson, Methane, J. Phys. Chem. Ref. Data, vol 15, 1986 !REF:analogy ch3o+x --> ch2o+hx IC4H7O+HO2<=>IC3H5CHO+H2O2 3.000E+011 0.000 0.0 IC4H7O+CH3<=>IC3H5CHO+CH4 2.400E+013 0.000 0.0 IC4H7O+O<=>IC3H5CHO+OH 6.000E+012 0.000 0.0 IC4H7O+OH<=>IC3H5CHO+H2O 1.810E+013 0.000 0.0 IC4H7O+H<=>IC3H5CHO+H2 1.990E+013 0.000 0.0 !REF:curran estimate IC3H5CHO+OH<=>IC3H5CO+H2O 2.690E+010 0.760 -340.0 !REF:analogous to isobuteraldehyde+x IC3H5CHO+HO2<=>IC3H5CO+H2O2 1.000E+012 0.000 11920.0 IC3H5CHO+CH3<=>IC3H5CO+CH4 3.980E+012 0.000 8700.0 IC3H5CHO+O<=>IC3H5CO+OH 7.180E+012 0.000 1389.0 !REF: IC3H5CHO+O2<=>IC3H5CO+HO2 2.000E+013 0.000 40700.0 !REF:analogous to isobuteraldehyde+x IC3H5CHO+H<=>IC3H5CO+H2 2.600E+012 0.000 2600.0 IC3H5CO<=>C3H5-T+CO 1.278E+020 -1.890 34460.0 !REF:analogy with c3h5-a+ch3 --> 1-c4h8 Tsang 91 (propene). TC3H6OCHO+OH<=>TC3H6CHO+HO2 2.018E+017 -1.200 21010.0 !REF:Curran and Gaffuri, 1995. TC3H6OCHO<=>CH3COCH3+HCO 3.980E+013 0.000 9700.0 !REF: IC3H5CHO+H<=>TC3H6CHO 1.300E+013 0.000 1200.0 IC3H6CO+H<=>TC3H6CHO 1.300E+013 0.000 4800.0 !REF:analogy with c3h5-a+x --> products. Literature values TC3H6CHO+H2<=>IC3H7CHO+H 2.160E+005 2.380 18990.0 IC4H7O+OH<=>IC4H7OOH 1.000E+011 0.000 0.0 IC4H7O+H<=>IC4H7OH 4.000E+013 0.000 0.0 !REF:analogy with ic4h9 --> ic4h8+h IC4H7OH+H<=>IC4H8OH 1.000E+013 0.000 1200.0 !REF:analogy with hco+h2 --> ch2o+h !REF:(Tsang/ Hampson 86) X 5 IC4H7O+H2<=>IC4H7OH+H 9.050E+006 2.000 17830.0 !REF:curran estimate IC4H7+OH<=>IC4H7OH 3.000E+013 0.000 0.0 IC4H7OH+HCO<=>IC4H7O+CH2O 3.020E+011 0.000 18160.0 !REF:analogy with c3h5-a+x --> products. Literature values TC3H6CHO+CH2O<=>IC3H7CHO+HCO 2.520E+008 1.900 18190.0 TC3H6CHO+IC4H8<=>IC3H7CHO+IC4H7 4.700E+002 3.300 19840.0 !REF:analogy to 1c4h8+oh IC3H6CO+OH<=>IC3H7+CO2 1.730E+012 0.000 -1010.0 !REF:curran estimate TC3H6CHO+OH<=>TC3H6OHCHO 5.000E+013 0.000 0.0 !REF:!Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) TC3H6OH+HCO<=>TC3H6OHCHO 1.810E+013 0.000 0.0 !REF:analogy with ch3choh --> ch3cho+h. !REF:Natarajan & Bhaskaran Symp. Intl. Shock 13 CH3COCH3+H<=>TC3H6OH 8.000E+012 0.000 9500.0 !REF:based on ic4h8+h<=>ic4h9 IC3H5OH+H<=>TC3H6OH 6.250E+011 0.510 4020.0 !REF:reverse by analogy hco+oh --> products C3H5-T+OH<=>IC3H5OH 5.000E+013 0.000 0.0 !REF: TC3H6CHO+O2<=>TC3H6O2CHO 1.990E+017 -2.100 0.0 TC3H6O2CHO<=>IC3H5O2HCHO 6.000E+011 0.000 29880.0 TC3H6O2CHO<=>TC3H6O2HCO 1.000E+011 0.000 25750.0 !REF:reverse analogy ic4h8+ch3 --> neoc5h11. !REF:Slagle et al. J. Phys. Chem. 1991, 95 IC3H5CHO+HO2<=>IC3H5O2HCHO 2.230E+011 0.000 10600.0 !REF: TC3H6O2HCO=>CH3COCH3+CO+OH 4.244E+018 -1.430 4800.0 !REF:!Miyoshi, A; Matsui, H; Washida, N.; J. Phys. Chem. 1990, 94, 3016 TC3H6OH+O2<=>CH3COCH3+HO2 2.230E+013 0.000 0.0 !REF:curran estimate IC3H6CO+OH<=>TC3H6OH+CO 2.000E+012 0.000 -1010.0 !REF:!Lohdi, Z.H.; Walker, R.W.; J. Chem. Soc. Farad. 1991 87, 2361 (c3h5-a+ho2) (X 0.5) TC3H6CHO+HO2<=>IC3H7CHO+O2 3.675E+012 0.000 1310.0 !REF:Curran estimate TC3H6CHO+CH3<=>IC3H5CHO+CH4 3.010E+012 -0.320 -131.0 !REF:reverse addn. across double bond. Forward from thermrxn. Curran 95 TC4H8CHO<=>IC3H5CHO+CH3 1.000E+013 0.000 26290.0 TC4H8CHO<=>IC4H8+HCO 8.520E+012 0.000 20090.0 !REF:Curran estimate TC4H8CHO+O2<=>O2C4H8CHO 2.000E+012 0.000 0.0 O2C4H8CHO<=>O2HC4H8CO 2.160E+011 0.000 15360.0 IC4H8O2H-T+CO<=>O2HC4H8CO 1.500E+011 0.000 4809.0 !REF:pitz estimate IC4H7O+IC4H8<=>IC4H7OH+IC4H7 2.700E+011 0.000 4000.0 !REF: IC4H6OH+HO2=>CH2CCH2OH+CH2O+OH 1.446E+013 0.000 0.0 !REF:curran estimate IC4H8+CH2CCH2OH<=>IC4H7+C3H5OH 7.940E+011 0.000 20500.0 CH2CCH2OH+H2O2<=>C3H5OH+HO2 3.010E+009 0.000 2583.0 C3H5OH+OH<=>CH2CCH2OH+H2O 5.060E+012 0.000 5960.0 C3H5OH+H<=>CH2CCH2OH+H2 3.900E+005 2.500 5821.0 C3H5OH+O2<=>CH2CCH2OH+HO2 4.000E+013 0.000 60690.0 C3H5OH+CH3<=>CH2CCH2OH+CH4 2.400E+011 0.000 8030.0 !REF:curran estimate CH2CCH2OH+CH3<=>IC4H7OH 3.000E+013 0.000 0.0 CH2CCH2OH+H<=>C3H5OH 1.000E+014 0.000 0.0 CH2CCH2OH+O2=>CH2OH+CO+CH2O 4.335E+012 0.000 0.0 CH2CCH2OH<=>C2H2+CH2OH 2.163E+040 -8.310 45110.0 C3H4-A+OH<=>CH2CCH2OH 8.500E+012 0.000 2000.0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! METHYLPROPANOATE REACTION SET ! DOOLEY ET AL. 2008 COMBUSTION AND FLAME ! VOLUME 153 PAGES 2-32 ! 10/19/2011: Updated thermo data of MP, MPMJ, MP2J, MP3J and PAOJ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! MP3*O<=>CH2CHO+CH3OCO 4.249E+22 -2.16 8.551E+04 REV/ 1.000E+13 0.00 0.000E+00 / ! added 10-19-2011 Pascal Dievart !MP<=>MP3J+H 2.738E+17 -0.425 101248.4 !REV / 1.000E+14 0.000 0.0 / !MP<=>MP2J+H 1.813E+14 0.395 93561.7 !REV / 1.000E+14 0.000 0.0 / !MP<=>MPMJ+H 2.941E+16 -0.159 100168.9 !REV / 1.000E+14 0.000 0.0 / !MP<=>PAOJ+CH3 1.314E+23 -2.012 87988.0 !REV / 9.999E+12 0.000 0.0 / !MP<=>ME2J+CH3 6.929E+20 -1.503 87752.6 !REV / 9.932E+12 0.000 0.0 / !MP<=>CH3OCO+C2H5 6.847E+22 -1.842 93042.6 !REV / 6.642E+11 0.310 50.0 / !MP<=>CH3O+C2H5CO 3.691E+17 -0.124 97159.0 !REV / 3.412E+09 0.950 -1287.0 / MP(+M)<=>H+MP3J(+M) 2.738E+17 -0.425 101248.4 LOW / 8.235E+78 -17.692 115913.8 / TROE / 0.382 953.2 937.2 4344.0 / MP(+M)<=>H+MP2J(+M) 1.813E+14 0.395 93561.7 LOW / 1.357E+85 -19.412 110123.9 / TROE / 0.248 637.5 650.5 4650.3 / MP(+M)<=>H+MPMJ(+M) 2.941E+16 -0.159 100168.9 LOW / 8.307E+78 -17.694 114821.8 / TROE / 0.387 892.4 882.6 4247.8 / MP(+M)<=>CH3O+C2H5CO(+M) 3.691E+17 -0.124 97159.0 LOW / 2.813E+83 -18.586 112466.3 / TROE / 0.056 762.6 761.4 4324.3 / MP = PAOJ + CH3 3.403E+96 -23.54 130492 !This work plog / 0.006579 8.029E+102 -25.63 131299 / plog / 0.039474 3.403E+96 -23.54 130492 / plog / 0.092105 5.631E+91 -22.06 128767 / plog / 0.263158 1.053E+84 -19.74 125154 / plog / 1.000000 4.007E+71 -16.10 118328 / plog / 2.000000 2.523E+64 -14.01 114042 / plog / 5.000000 7.747E+54 -11.26 108158 / plog /10.000000 6.279E+47 -9.23 103598 / MP = ME2J + CH3 2.982E+102 -25.09 133844 !This work plog / 0.006579 3.530E+109 -27.34 135663 / plog / 0.039474 2.982E+102 -25.09 133844 / plog / 0.092105 1.826E+97 -23.51 131563 / plog / 0.263158 1.688E+89 -21.13 127439 / plog / 1.000000 1.559E+77 -17.61 120566 / plog / 2.000000 1.815E+70 -15.61 116310 / plog / 5.000000 1.900E+61 -13.03 110648 / plog /10.000000 7.155E+54 -11.19 106480 / MP = CH3OCO + C2H5 3.499E+98 -24.19 134810 !This work plog / 0.006579 2.429E+101 -25.34 132540 / plog / 0.039474 3.499E+98 -24.19 134810 / plog / 0.092105 8.526E+94 -23.02 134159 / plog / 0.263158 2.655E+88 -21.02 131742 / plog / 1.000000 6.838E+76 -17.58 125870 / plog / 2.000000 4.176E+69 -15.48 121736 / plog / 5.000000 8.186E+59 -12.66 115907 / plog /10.000000 2.744E+52 -10.51 111208 / MP = CH3OH + CH3CHCO 4.435E+84 -20.39 117147 !This work plog / 0.006579 7.320E+91 -22.68 118841 / plog / 0.039474 4.435E+84 -20.39 117147 / plog / 0.092105 1.443E+79 -18.73 114695 / plog / 0.263158 5.553E+70 -16.25 110305 / plog / 1.000000 1.571E+58 -12.60 103009 / plog / 2.000000 1.776E+51 -10.59 98735 / plog / 5.000000 1.334E+42 -7.97 92927 / plog /10.000000 3.369E+35 -6.09 88611 / MP+C2H3<=>C2H4+MP3J 5.010E+11 0.000 18000.0 REV/ 3.055E+11 0.150 28092.1 / MP+C2H5<=>C2H6+MP3J 5.010E+10 0.000 13400.0 REV/ 9.397E+10 -0.012 13481.7 / MP+CH3<=>CH4+MP3J 4.530E-01 3.650 7154.0 REV/ 5.091E-02 3.916 10944.9 / MP+CH3O<=>CH3OH+MP3J 2.169E+11 0.000 6458.0 REV/ 8.856E+08 0.447 9021.5 / MP+CH3O2<=>CH3O2H+MP3J 2.022E+04 2.550 16490.0 REV/ 2.894E+04 2.127 1183.7 / MP+H<=>H2+MP3J 6.660E+05 2.540 6756.0 REV/ 1.428E+02 3.187 9118.2 / MP+HO2<=>H2O2+MP3J 2.022E+04 2.550 16490.0 REV/ 3.923E+03 2.441 2920.2 / MP+O<=>OH+MP3J 9.810E+05 2.430 4750.0 REV/ 9.798E+01 3.073 5691.0 / MP+O2<=>HO2+MP3J 3.000E+13 0.000 52290.0 REV/ 4.965E+10 0.245 14.1 / MP+OH<=>H2O+MP3J 5.280E+09 0.970 1586.0 REV/ 1.206E+07 1.507 33107.1 / MP+C2H3<=>C2H4+MP2J 4.000E+11 0.000 14300.0 REV/ 3.684E+14 -0.670 32078.7 / MP+C2H5<=>C2H6+MP2J 2.000E+11 0.000 7900.0 REV/ 5.666E+14 -0.833 15668.4 / MP+CH3<=>CH4+MP2J 1.203E-09 6.360 893.0 REV/ 2.042E-07 5.806 12370.6 / MP+CH3O<=>CH3OH+MP2J 4.580E+10 0.000 2873.0 REV/ 2.824E+11 -0.373 13123.2 / MP+CH3O2<=>CH3O2H+MP2J 6.137E+03 2.550 10530.0 REV/ 1.327E+07 1.306 2910.4 / MP+H<=>H2+MP2J 6.010E+05 2.400 2583.0 REV/ 3.893E+05 2.227 12631.9 / MP+HO2<=>H2O2+MP2J 6.137E+03 2.550 10530.0 REV/ 1.818E+06 1.619 4645.1 / MP+O<=>OH+MP2J 7.660E+05 2.410 1140.0 REV/ 1.156E+05 2.233 9767.6 / MP+O2<=>HO2+MP2J 2.000E+13 0.000 48200.0 REV/ 5.054E+13 -0.577 3609.0 / MP+OH<=>H2O+MP2J 1.146E+11 0.510 63.0 REV/ 3.952E+11 0.227 24996.8 / MP+C2H3<=>C2H4+MPMJ 5.010E+11 0.000 18000.0 REV/ 2.845E+12 -0.116 29171.6 / MP+C2H5<=>C2H6+MPMJ 5.010E+10 0.000 13400.0 REV/ 8.750E+11 -0.278 14561.2 / MP+CH3<=>CH4+MPMJ 2.265E+00 3.460 5481.0 REV/ 2.370E+00 3.460 10351.4 / MP+CH3O<=>CH3OH+MPMJ 2.175E+11 0.000 4571.0 REV/ 8.269E+09 0.181 8214.0 / MP+CH3O2<=>CH3O2H+MPMJ 1.229E+04 2.600 13910.0 REV/ 1.638E+05 1.910 -316.8 / MP+H<=>H2+MPMJ 9.750E+05 2.400 4471.0 REV/ 3.894E+03 2.781 7912.7 / MP+HO2<=>H2O2+MPMJ 1.229E+04 2.600 13910.0 REV/ 2.919E+04 2.188 1460.0 / MP+O<=>OH+MPMJ 8.280E+05 2.450 2830.0 REV/ 7.701E+02 2.827 4850.5 / MP+O2<=>HO2+MPMJ 3.000E+13 0.000 49640.0 REV/ 6.076E+11 -0.058 -1516.1 / MP+OH<=>H2O+MPMJ 7.020E+07 1.610 -35.0 REV/ 1.493E+06 1.881 18291.6 / PAOJ<=>CO2+C2H5 3.661E+18 -1.795 25589.4 REV / 1.000E+11 0.000 39360.0 / MPMJ<=>CH2O+C2H5CO 1.092E+19 -1.332 31473.3 REV/ 3.890E+11 0.000 10900.0 / MP2J<=>CH3CHCO+CH3O 1.292E+23 -2.564 45379.7 plog / 0.039474 7.07E+66 -16.11 73894 / plog / 0.100000 1.292E+23 -2.564 45379.7 / MP3J<=>C2H4+CH3OCO 1.047E+12 0.607 33370.1 REV/ 1.320E+04 2.480 6130.0 / MP3J<=>MP2D+H 2.847E+12 0.417 34436.4 REV/ 2.500E+11 0.510 2620.0 / MP2J<=>MP2D+H 7.294E+15 -0.404 40733.1 REV/ 4.240E+11 0.510 1230.0 / ! MethylPropanoate radicals isomerization MP3J<=>MPMJ 9.256E+10 -0.650 13900.0 REV/ 8.619E+11 -0.916 14979.5 / MP3J<=>MP2J 1.414E+10 0.860 39470.0 REV/ 2.136E+13 0.040 47156.7 / MP2J<=>MPMJ 2.807E+11 -0.620 26150.0 REV/ 1.731E+09 -0.066 19542.8 / ME2J<=>CH2CO+CH3O 5.493E+19 -1.53 4.321E+04 REV/ 5.000E+11 0.00 -1.000E+03 / !!!!!!!!!!!!!!!!!!!!!!!!!!!! !! METHYLPROPANOATE !! !! LOW TEMPERATURE !! !!!!!!!!!!!!!!!!!!!!!!!!!!!! ! O2 ADDITION MP3J+O2<=>MP3O2 4.520E+12 0.000 0.0 ! Herbinet 2009 MP2J+O2<=>MP2O2 7.540E+12 0.000 0.0 ! Herbinet 2009 MPMJ+O2<=>MPMO2 4.520E+12 0.000 0.0 ! Herbinet 2009 ! HYDROPEROXYMETHYLPROPANOATE FORMATION REACTIONS MPMO2+HO2<=>MPMOOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991) MP2O2+HO2<=>MP2OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991) MP3O2+HO2<=>MP3OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991) MPMO2+H2O2<=>MPMOOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986) MP2O2+H2O2<=>MP2OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986) MP3O2+H2O2<=>MP3OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986) MPMO2+CH3O2<=>MPMO+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009 MP2O2+CH3O2<=>MP2O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009 MP3O2+CH3O2<=>MP3O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009 ! HO2 concerted elimination MP3O2<=>HO2+MP2D 2.450E+25 -4.480 32600.0 ! De Sain et al., reaction nc3h7o2=c3h6+ho2, J. Phys. Chem. A, 2003, vol. 107, pp.4415-4423 MP2O2<=>HO2+MP2D 1.320E+36 -7.860 36600.0 ! De Sain et al., reaction ic3h7o2=c3h6+ho2 and A divided by 2, J. Phys. Chem. A, 2003, vol. 107, pp.4415-4423 ! MPiOOH DECOMPOSITION MPMOOH<=>OH+MPMO 1.050E+16 0.000 41600.0 ! Herbinet 2009 MP2OOH<=>OH+MP2O 1.050E+16 0.000 41600.0 ! Herbinet 2009 MP3OOH<=>OH+MP3O 1.050E+16 0.000 41600.0 ! Herbinet 2009 PAOJ+CH2O<=>MPMO 1.000E+11 0.000 11900.0 ! Herbinet 2009 ( Huge mechanism CH3O+CH2O) CH3+ME2*O<=>MP2O 5.000E+10 0.000 9043.0 ! Herbinet 2009 ( Curran, 2006 C2H5CHO+CH3) CH3CHO+CH3OCO<=>MP2O 3.330E+10 0.000 6397.0 ! Herbinet 2009 ( Curran, 2006 C2H5+CH3CHO) CH2O+ME2J<=>MP3O 5.000E+10 0.000 3457.0 ! Herbinet 2009 ( Curran, 2006 NC3H7+CH2O) ! MPiO2 ISOMERIZATIONS TO MPiJKO2H MPMO2<=>MPMOOH2J 3.125E+09 0.000 19050.0 !12-I 7s MPMO2<=>MPMOOH3J 1.172E+09 0.000 25550.0 !12-I 8P MP2O2<=>MP2OOHMJ 9.376E+09 0.000 22350.0 !12-I 7P MP2O2<=>MP2OOH3J 3.000E+11 0.000 29400.0 !12-I 5P MP3O2<=>MP3OOHMJ 1.172E+09 0.000 25550.0 !12-I 8P MP3O2<=>MP3OOH2J 2.000E+11 0.000 26850.0 !12-I 5s ! CYCLIC ETHERS FORMATION MPMOOH2J<=>MPOM-2+OH 9.375E+09 0.000 7000.0 ! Herbinet 2009 Subsituted Oxalane Formation MPMOOH3J<=>MPOM-3+OH 1.172E+09 0.000 1800.0 ! Herbinet 2009 Subsituted Oxane Formation MP2OOHMJ<=>MPOM-2+OH 9.375E+09 0.000 7000.0 ! Herbinet 2009 Subsituted Oxalane Formation MP2OOH3J<=>MPO2-3+OH 6.000E+11 0.000 22000.0 ! Herbinet 2009 Subsituted Oxirane Formation MP3OOHMJ<=>MPO2-3+OH 6.000E+11 0.000 22000.0 ! Herbinet 2009 Subsituted Oxirane Formation MP3OOH2J<=>MPOM-3+OH 1.172E+09 0.000 1800.0 ! Herbinet 2009 Subsituted Oxane Formation ! METHYLPROPENOATE FORMATION FROM MPiJKOOH MP2D+HO2<=>MP2OOH3J 1.000E+11 0.000 10750.0 ! Herbinet 2009 MP2D+HO2<=>MP3OOH2J 1.000E+11 0.000 11750.0 ! Herbinet 2009 ! SECOND O2 ADDITION MPMOOH2J+O2<=>MPMOOH2O2 7.540E+12 0.000 0.0 ! Herbinet 2009 MPMOOH3J+O2<=>MPMOOH3O2 4.520E+12 0.000 0.0 ! Herbinet 2009 MP2OOHMJ+O2<=>MP2OOHMO2 7.540E+12 0.000 0.0 ! Herbinet 2009 MP2OOH3J+O2<=>MP2OOH3O2 4.520E+12 0.000 0.0 ! Herbinet 2009 MP3OOHMJ+O2<=>MP3OOHMO2 7.540E+12 0.000 0.0 ! Herbinet 2009 MP3OOH2J+O2<=>MP3OOH2O2 7.540E+12 0.000 0.0 ! Herbinet 2009 ! KETOHYDROPEROXIDES FORMATION MPMOOH2O2<=>MPKETM2+OH 6.250E+09 0.000 19350.0 !23 7P MPMOOH3O2<=>MPKETM3+OH 3.907E+08 0.000 22550.0 !23 8P MP2OOHMO2<=>MPKET2M+OH 3.125E+09 0.000 16050.0 !23 7s MP2OOH3O2<=>MPKET23+OH 1.000E+11 0.000 23850.0 !23 5s MP3OOHMO2<=>MPKET3M+OH 3.907E+08 0.000 22550.0 !23 8P MP3OOH2O2<=>MPKET32+OH 2.000E+11 0.000 26400.0 !23 5P ! KETOHYDROPEROXYDES DECOMPOSITION (2 STEPS) ! STEP 1 MPKETM2<=>OH+MPKETM2O 1.050E+16 0.000 41600.0 ! Herbinet 2009 MPKETM3<=>OH+MPKETM3O 1.050E+16 0.000 41600.0 ! Herbinet 2009 MPKET2M<=>OH+MPKET2MO 1.050E+16 0.000 41600.0 ! Herbinet 2009 MPKET23<=>OH+MPKET23O 1.050E+16 0.000 41600.0 ! Herbinet 2009 MPKET3M<=>OH+MPKET3MO 1.050E+16 0.000 41600.0 ! Herbinet 2009 MPKET32<=>OH+MPKET32O 1.050E+16 0.000 41600.0 ! Herbinet 2009 ! STEP 2 CHOCO2J+CH3CHO<=>MPKETM2O 3.330E+10 0.000 6397.0 ! Herbinet 2009 (Curran, 2006 C2H5+CH3CHO) MEM*O2J+CH2O<=>MPKETM3O 5.000E+10 0.000 3457.0 ! Herbinet 2009 (Curran, 2006 CH2O+NC3H7) PAOJ2*O+CH2O<=>MPKET2MO 1.500E+11 0.000 11900.0 ! Herbinet 2009 (from MB MECHanism) ME2J*O+CH2O<=>MPKET23O 5.000E+10 0.000 3457.0 ! Herbinet 2009 (Curran, 2006 CH2O+NC3H7) PAOJ3*O+CH2O<=>MPKET3MO 1.500E+11 0.000 11900.0 ! Herbinet 2009 (from MB MECHanism) HCO+ME2*O<=>MPKET32O 3.330E+10 0.000 6397.0 ! Herbinet 2009 (Curran, 2006 C2H5+CH3CHO) ! CYCLIC ETHERS DECOMPOSITION MPOM-2+OH<=>H2O+MPM*O2J 1.900E+08 1.610 -35.0 ! Herbinet 2009 MPOM-2+OH<=>H2O+MP2*OMJ 8.840E+09 1.000 -149.0 ! Herbinet 2009 MPOM-2+HO2<=>H2O2+MPM*O2J 6.000E+04 2.600 13910.0 ! Herbinet 2009 MPOM-2+HO2<=>H2O2+MP2*OMJ 1.080E+04 2.550 10532.0 ! Herbinet 2009 MPOM-3+OH<=>H2O+MPM*O3J 1.900E+08 1.610 -35.0 ! Herbinet 2009 MPOM-3+OH<=>H2O+MP3*OMJ 1.900E+08 1.610 -35.0 ! Herbinet 2009 MPOM-3+HO2<=>H2O2+MPM*O3J 6.000E+04 2.600 13910.0 ! Herbinet 2009 MPOM-3+HO2<=>H2O2+MP3*OMJ 6.000E+04 2.600 13910.0 ! Herbinet 2009 MPO2-3+OH<=>H2O+MP2*O3J 8.840E+09 1.000 -149.0 ! Herbinet 2009 MPO2-3+OH<=>H2O+MP3*O2J 1.900E+08 1.610 -35.0 ! Herbinet 2009 MPO2-3+HO2<=>H2O2+MP2*O3J 1.080E+04 2.550 10532.0 ! Herbinet 2009 MPO2-3+HO2<=>H2O2+MP3*O2J 6.000E+04 2.600 13910.0 ! Herbinet 2009 CH3CHCO+OCHO<=>MPM*O2J 5.000E+11 0.000 -1000.0 ! Herbinet 2009 (from MB MECHanism) C2H4+CHOCO2J<=>MPM*O3J 1.055E+11 0.000 7350.0 ! Herbinet 2009 (from MB MECHanism) CH2O+CH3COCO<=>MP2*OMJ 2.000E+11 0.000 20090.0 ! Herbinet 2009 (Henry et al., 2003 ; adition of CH3 to o of CH2O) CH2CO+CH3OCO<=>MP2*O3J 1.510E+11 0.000 4810.0 ! Herbinet 2009 CH2O+CHOCH2CO<=>MP3*OMJ 2.000E+11 0.000 20090.0 ! Herbinet 2009 (Henry et al., 2003 ; adition of CH3 to o of CH2O) CHOCHCO+CH3O<=>MP3*O2J 5.000E+11 0.000 -1000.0 ! Herbinet 2009 (from MB MECHanism) END !-------------------------------------------------------------------------------!