!VERSION: ARAMCOMECH 1.3 C4 !AUTHORS: S. M. BURKE, W. K. METCALFE, H. J. CURRAN !WEBSITE: http://c3.nuigalway.ie/ !-----------------------------------------------------------------------------! 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 C3H6OH1-2 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 C3H6OH2-1 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 C2H3OCH2 H2C4O C6H6 C*CCJC*C C5H6 C6H5 C6H2 C6H3 L-C6H4 C-C6H4 C6H5O C6H5OH P-C6H4O2 O-C6H4O2 P-C6H3O2 C5H6 C5H5 C5H4O C5H5O C5H5OH C5H4OH C5H3O C6H5OO C6H5OOH OC6H4OH C6H4OH O-OC6H5OJ P-OC6H5OJ C#CC*CCJ C5H6-L CJ*CC*CC*O C*CC*CCJ*O CJ*CC*O C5H7 OC5H7O C*CCJC*COH C*CC*CCJ C*CC*CC C*CC*CCOH C*CCJC*O OC4H6O OC4H5O HOCO HOC*CC*O HOC*CCJ*O O2CCHOOJ C2H3OCH2 C6H10 C6H9-A C3H2 C3H2(S) C3H2C H2CCC(S) C3H3O C3H3O2H C2HCHO CH3COCH2O C6H5CH3 C6H5CH2 PC3H4OH-2 SC3H4OH SC3H5OH CH3CHCHO SC3H4OH C6H11 AC4H7OOH END !-------------------------------------------------------------------------------! REACTIONS !REF:2 PARAMETER FIT TO HONG ET AL.PROC. OF THE COMB. INST. 33 (2011) 309–316 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: 566–575, 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/ 6.00/ 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:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) HCO+OH<=>CO+H2O 3.011E+013 0.000 0.0 !REF:TIMONEN ET AL., JPC, 92:651 (1988) !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/ CH3+OH<=>CH2+H2O 4.293E+004 2.568 3997.8 !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) 279–286 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+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 CH2+H<=>CH+H2 3.000E+013 0.000 0.0 !REF:MAYER, S. W. ET AL., ELEVENTH INTERNATIONAL SYMPOSIUM ON COMBUSTION !REF:BERGEAT ET AL., CHEM. PHYS. LETT. 480, 21 (2009) CH+H2O<=>H+CH2O 1.774E+016 -1.220 23.8 !REF:SMITH ET AL., GRI MECH VERSION 2.11 !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 5.550E-004 4.720 3231.0 !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) 995–1003 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) 995–1003 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) 167–174 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) !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 2.380E+027 -4.859 4912.3 C2H3+O2<=>CH2CHO+O 5.340E+012 -0.013 3322.7 C2H3+O2=>H+CO+CH2O 3.380E+014 -0.885 2176.7 !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 C2H2+HO2<=>CH2CO+OH 6.030E+009 0.000 7949.0 !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 !REF: SMB 04/ 09/ 2013 !REF: Branching ratio changed for the underprediciotn of c2h4 in the JSR and flow reactor C2H5OH+OH<=>SC2H4OH+H2O 7.520E+004 2.490 -1474.1 C2H5OH+OH<=>PC2H4OH+H2O 3.760E+003 2.780 -1810.2 C2H5OH+OH<=>C2H5O+H2O 5.810E-003 4.280 -3560.0 !REF:ESTIMATED FROM CW ZHOU BUTANOL+OH !REF: Mittal 2013 ( increased by 1.75 Zhou ) C2H5OH+HO2<=>SC2H4OH+H2O2 2.450E-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<=>SC2H4OH+CH3O2H 1.225E-005 5.260 7475.1 C2H5OH+CH3O2<=>PC2H4OH+CH3O2H 1.995E-002 4.300 15333.0 C2H5OH+CH3O2<=>C2H5O+CH3O2H 3.236E-007 5.300 10533.1 !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 CH3COCH2+HO2<=>CH3COCH2O+OH 2.410E+013 0.000 0.0 CH3COCH2+CH3O2<=>CH3COCH2O+CH3O 1.205E+013 0.000 0.0 CH3COCH2+H<=>CH3COCH3 1.000E+013 0.000 0.0 CH3COCH2O<=>CH3CO+CH2O 5.000E+010 0.000 5108.0 !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: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: PRIVATE COMMUNICATION FROM S.J. KLIPPENSTEIN CH3OCO<=>CH3+CO2 8.691E+017 -1.810 13656.7 PLOG/ 0.0500 9.720E+012 -1.310 9416.7/ PLOG/ 1.0000 1.250E+016 -1.830 11340.8/ PLOG/ 10.0000 1.040E+018 -2.100 12826.9/ PLOG/ 100.0000 8.690E+017 -1.810 13656.7/ CH3OCO<=>CH3O+CO 8.691E+017 -1.810 13656.7 PLOG/ 0.0500 1.030E+003 1.290 25401.0/ PLOG/ 1.0000 4.090E+005 0.810 21969.1/ PLOG/ 10.0000 9.020E+014 -1.720 21767.5/ PLOG/ 100.0000 2.825E+022 -3.440 23592.4/ !REF:PIERRE GLAUDE'S RATES !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: 250–275, 2006 !REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST IC3H7+H<=>C2H5+CH3 2.000E+013 0.000 0.0 !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: 250–275, 2006 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) 1.000E+014 0.000 0.0 LOW/ 6.650E+059 -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: ANALOGY WITH C2H4 C3H6+O<=>C2H5+HCO 7.450E+006 1.880 183.0 C3H6+O=>CH2CO+CH3+H 3.050E+006 1.880 183.0 C3H6+O=>CH3CHCO+H+H 3.050E+006 1.880 183.0 C3H6+O<=>C3H5-A+OH 5.240E+011 0.700 5884.0 C3H6+O<=>C3H5-S+OH 1.200E+011 0.700 8959.1 C3H6+O<=>C3H5-T+OH 6.030E+010 0.700 7632.0 !REF: TOTAL RATE ZADOR (PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040–11053)/VASU(J. PHYS. CHEM. A 2010, 114, 11529–11537) C3H6+OH<=>C3H5-A+H2O 4.460E+006 2.072 1050.8 C3H6+OH<=>C3H5-S+H2O 1.860E+005 2.369 2502.0 C3H6+OH<=>C3H5-T+H2O 1.800E+006 1.979 2235.2 !REF:Bill Pitz Private communication !REF: Reduced Ea by difference between BD for secondary alkyl and primary allylic with f<=>.2: 0.2(98.4-88.2)<=>.2*10.2<=>2.0 C3H6+CH3O<=>C3H5-A+CH3OH 8.400E+010 0.000 2600.0 !REF:J PHYS CHEM A, 2011, 115, 10218-10225 C3H6+HO2<=>C3H5-S+H2O2 9.570E+002 3.059 20798.6 C3H6+HO2<=>C3H5-T+H2O2 1.560E+004 2.820 24427.9 C3H6+HO2<=>IC3H7O2 1.050E-025 3.520 5109.0 PLOG/ 0.0130 8.280E+054 -14.710 21141.0/ PLOG/ 0.9869 1.170E+042 -10.250 18891.0/ PLOG/ 9.8700 1.170E+038 -8.770 18811.0/ PLOG/ 98.6900 5.570E+022 -3.910 13896.0/ C3H6+HO2<=>C3H6OOH2-1 4.850E-021 2.650 11201.0 PLOG/ 0.0130 1.310E+013 -1.840 8561.0/ PLOG/ 0.9869 5.930E+017 -2.610 11533.0/ PLOG/ 9.8700 8.340E+024 -4.400 16440.0/ PLOG/ 98.6900 3.750E+023 -3.680 17965.0/ C3H6+HO2<=>C3H6O1-2+OH 1.130E+019 -1.680 23587.0 PLOG/ 0.0130 3.730E+003 2.640 11173.0/ PLOG/ 0.9869 1.780E+012 0.110 16137.0/ PLOG/ 9.8700 3.900E+017 -1.400 20077.0/ PLOG/ 98.6900 1.130E+019 -1.680 23587.0/ C3H6+HO2<=>IC3H7+O2 8.870E+022 -3.090 26586.0 PLOG/ 0.0130 1.020E+007 1.160 10273.0/ PLOG/ 0.9869 1.310E+020 -2.580 19078.0/ PLOG/ 9.8700 4.140E+028 -4.920 26212.0/ PLOG/ 98.6900 8.870E+022 -3.090 26586.0/ C3H6OOH2-1<=>C3H6O1-2+OH 6.910E+007 1.370 13373.0 PLOG/ 0.0130 2.660E+035 -8.360 18056.0/ PLOG/ 0.9869 1.960E+035 -7.660 20595.0/ PLOG/ 9.8700 2.240E+033 -6.750 21619.0/ PLOG/ 98.6900 8.480E+026 -4.580 20278.0/ C3H6+HO2<=>C3H5-A+H2O2 3.070E-002 4.403 13547.2 !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 C3H6+H<=>NC3H7 1.000E+000 1.000 0.0 PLOG/ 0.0013 7.990E+081 -23.161 22239.0/ PLOG/ 0.0400 4.240E+068 -18.427 19665.0/ PLOG/ 1.0000 1.040E+049 -11.500 15359.0/ PLOG/ 10.0000 6.200E+041 -8.892 14637.0/ DUP C3H6+H<=>NC3H7 1.000E+000 1.000 0.0 PLOG/ 0.0013 1.850E+026 -5.830 3865.8/ PLOG/ 0.0400 2.820E+030 -6.490 5470.8/ PLOG/ 1.0000 3.780E+028 -5.570 5625.1/ PLOG/ 10.0000 1.460E+025 -4.280 5247.8/ !REF: Refit to one parameter to avoid problems with negative k PLOG/ 100.0000 4.220E+027 -4.390 9345.8/ DUP C3H6+H<=>C2H4+CH3 1.000E+000 1.000 1.0 PLOG/ 0.0013 1.540E+009 1.350 2542.0/ PLOG/ 0.0400 7.880E+010 0.870 3599.6/ PLOG/ 1.0000 2.670E+012 0.470 5431.1/ PLOG/ 10.0000 9.250E+022 -2.600 12898.0/ PLOG/ 100.0000 1.320E+023 -2.420 16500.0/ DUP C3H6+H<=>C2H4+CH3 1.000E+000 1.000 1.0 PLOG/ 10.0000 1.240E+005 2.520 3679.1/ PLOG/ 100.0000 2.510E+003 2.910 3980.9/ DUP C3H6+H<=>IC3H7 1.000E+000 1.000 1.0 PLOG/ 0.0013 1.350E+044 -10.680 8196.4/ PLOG/ 0.0400 2.110E+057 -14.230 15147.0/ PLOG/ 1.0000 3.260E+061 -14.940 20161.0/ PLOG/ 10.0000 5.300E+056 -13.120 20667.0/ PLOG/ 100.0000 1.110E+050 -10.800 20202.0/ DUP C3H6+H<=>IC3H7 1.000E+000 1.000 1.0 PLOG/ 0.0013 2.170E+130 -32.580 136140.0/ PLOG/ 0.0400 2.250E+029 -5.840 4241.9/ PLOG/ 1.0000 1.060E+030 -5.630 5613.4/ PLOG/ 10.0000 6.110E+026 -4.440 5182.3/ PLOG/ 100.0000 2.730E+023 -3.260 4597.0/ DUP C2H4+CH3<=>NC3H7 1.000E+000 1.000 1.0 PLOG/ 0.0013 8.670E+048 -12.540 18206.0/ PLOG/ 0.0400 1.060E+049 -12.040 20001.0/ PLOG/ 1.0000 7.670E+047 -11.170 22366.0/ PLOG/ 10.0000 1.810E+045 -10.030 23769.0/ PLOG/ 100.0000 2.040E+040 -8.250 24214.0/ DUP C2H4+CH3<=>NC3H7 1.000E+000 1.000 1.0 PLOG/ 0.0013 1.120E+043 -11.300 13080.0/ PLOG/ 0.0400 7.280E+039 -9.880 13164.0/ PLOG/ 1.0000 2.600E+033 -7.460 12416.0/ PLOG/ 10.0000 3.850E+027 -5.380 11455.0/ PLOG/ 100.0000 1.660E+021 -3.170 10241.0/ DUP C3H6+H<=>C3H5-A+H2 3.644E+005 2.455 4361.2 C3H6+H<=>C3H5-T+H2 1.498E+002 3.381 8909.5 C3H6+H<=>C3H5-S+H2 5.101E+002 3.234 12357.0 DUP C3H6+H<=>C3H5-S+H2 3.969E+002 3.252 12007.0 DUP C2H4+CH3<=>C2H3+CH4 9.760E+002 2.947 15148.0 DUP C2H4+CH3<=>C2H3+CH4 8.130E-005 4.417 8835.8 DUP !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 C3H5-A+HO2<=>C3H5O+OH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.020E+013 -0.158 -1417.0/ PLOG/ 0.1000 4.980E+014 -0.642 -349.1/ PLOG/ 1.0000 7.770E+017 -1.520 2379.2/ PLOG/ 10.0000 2.930E+015 -0.684 3615.3/ PLOG/ 100.0000 1.640E+004 2.740 1144.4/ C3H5-A+HO2<=>AC3H5OOH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ PLOG/ 100.0000 1.440E+032 -6.010 6053.6/ C3H5-A+HO2<=>C2H3CHO+H2O 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.090E+000 3.010 -3421.1/ PLOG/ 0.1000 6.350E+001 2.500 -2341.4/ PLOG/ 1.0000 6.050E+005 1.390 595.1/ PLOG/ 10.0000 3.100E+005 1.590 2677.6/ PLOG/ 100.0000 5.070E-005 4.590 927.5/ AC3H5OOH<=>C2H3CHO+H2O 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.990E+050 -12.700 53531.9/ PLOG/ 0.1000 4.720E+047 -11.500 54360.9/ PLOG/ 1.0000 1.500E+040 -8.840 53179.2/ PLOG/ 10.0000 2.540E+028 -5.000 49919.4/ PLOG/ 100.0000 1.480E+016 -1.120 45949.3/ AC3H5OOH<=>C3H5O+OH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.490E+058 -13.900 54266.9/ PLOG/ 0.1000 1.800E+054 -12.400 54193.8/ PLOG/ 1.0000 3.360E+046 -9.810 52468.5/ PLOG/ 10.0000 2.390E+036 -6.540 49429.0/ PLOG/ 100.0000 1.280E+027 -3.610 46333.1/ C3H5O<=>C2H3+CH2O 1.000E+011 0.000 0.0 PLOG/ 0.0010 7.260E+006 0.182 17815.5/ PLOG/ 0.0100 6.970E+016 -2.500 20878.7/ PLOG/ 0.1000 6.640E+023 -4.230 23565.0/ PLOG/ 1.0000 1.070E+026 -4.560 24622.9/ PLOG/ 10.0000 6.500E+029 -5.370 26645.0/ PLOG/ 100.0000 4.630E+031 -5.590 28915.3/ PLOG/ 1000.0000 8.520E+025 -3.610 27863.4/ C3H5O<=>C2H3OCH2 1.000E+011 0.000 0.0 PLOG/ 0.0010 3.170E+020 -4.150 12121.3/ PLOG/ 0.0100 4.790E+024 -5.030 14606.1/ PLOG/ 0.1000 1.900E+026 -5.160 16124.4/ PLOG/ 1.0000 1.510E+028 -5.400 18165.4/ PLOG/ 10.0000 2.420E+028 -5.170 19691.2/ PLOG/ 100.0000 5.570E+024 -3.860 19395.2/ PLOG/ 1000.0000 1.350E+018 -1.730 17386.5/ C3H5O<=>CH2CH2CHO 1.000E+011 0.000 0.0 PLOG/ 0.0010 5.250E-049 15.500 -15639.9/ PLOG/ 0.0100 1.460E-088 27.600 -35995.0/ PLOG/ 0.1000 4.440E-022 8.380 -3819.0/ PLOG/ 1.0000 6.230E+012 -1.440 10829.2/ PLOG/ 10.0000 3.480E+042 -9.910 25297.9/ PLOG/ 100.0000 1.880E+038 -8.160 25974.5/ PLOG/ 1000.0000 1.670E+021 -2.740 20337.7/ C3H5O<=>C2H3CHO+H 1.000E+011 0.000 0.0 PLOG/ 0.0010 3.000E+015 -2.310 14667.9/ PLOG/ 0.0100 1.500E+022 -3.960 18283.0/ PLOG/ 0.1000 1.950E+023 -3.990 19143.3/ PLOG/ 1.0000 1.150E+025 -4.240 20311.2/ PLOG/ 10.0000 1.760E+028 -4.890 22765.2/ PLOG/ 100.0000 1.410E+027 -4.280 23770.6/ PLOG/ 1000.0000 2.570E+020 -2.060 22040.1/ C3H5O<=>C2H4+HCO 1.000E+011 0.000 0.0 PLOG/ 0.0010 6.620E+016 -2.840 13197.0/ PLOG/ 0.0100 1.260E+020 -3.530 15469.2/ PLOG/ 0.1000 2.130E+021 -3.640 16584.5/ PLOG/ 1.0000 1.070E+024 -4.160 18985.0/ PLOG/ 10.0000 8.420E+025 -4.400 22382.6/ PLOG/ 100.0000 1.860E+021 -2.730 23658.8/ PLOG/ 1000.0000 4.750E+008 1.140 20922.5/ C2H3OCH2<=>C2H3+CH2O 1.000E+011 0.000 0.0 PLOG/ 0.0010 3.300E+009 -0.638 19747.8/ PLOG/ 0.0100 3.360E+021 -3.900 23945.2/ PLOG/ 0.1000 2.910E+029 -5.900 27249.7/ PLOG/ 1.0000 1.830E+034 -6.940 30690.4/ PLOG/ 10.0000 9.720E+033 -6.500 33002.5/ PLOG/ 100.0000 2.680E+027 -4.260 33305.6/ PLOG/ 1000.0000 8.810E+014 -0.326 31553.1/ C2H3OCH2<=>CH2CH2CHO 1.000E+011 0.000 0.0 PLOG/ 0.0010 8.010E-092 27.800 -37321.2/ PLOG/ 0.0100 7.780E-011 3.700 -2766.9/ PLOG/ 0.1000 5.110E+015 -2.760 15937.6/ PLOG/ 1.0000 4.480E+025 -5.200 21532.2/ PLOG/ 10.0000 3.970E+034 -7.410 28116.9/ PLOG/ 100.0000 5.620E+022 -3.560 25806.7/ PLOG/ 1000.0000 2.510E+020 -2.630 29288.4/ C2H3OCH2<=>C2H3CHO+H 1.000E+011 0.000 0.0 PLOG/ 0.0010 4.930E+024 -5.050 20108.4/ PLOG/ 0.0100 2.140E+028 -5.800 22219.4/ PLOG/ 0.1000 1.930E+032 -6.640 25108.2/ PLOG/ 1.0000 8.600E+034 -7.110 28209.1/ PLOG/ 10.0000 2.170E+034 -6.640 30647.6/ PLOG/ 100.0000 4.170E+028 -4.710 31231.9/ PLOG/ 1000.0000 3.980E+018 -1.620 30129.8/ C2H3OCH2<=>C2H4+HCO 1.000E+011 0.000 0.0 PLOG/ 0.0010 8.230E+026 -5.840 19356.9/ PLOG/ 0.0100 1.320E+029 -6.210 21293.6/ PLOG/ 0.1000 3.470E+032 -6.960 24197.3/ PLOG/ 1.0000 1.440E+036 -7.760 28007.8/ PLOG/ 10.0000 9.720E+037 -8.020 32394.6/ PLOG/ 100.0000 2.430E+031 -5.810 34295.8/ PLOG/ 1000.0000 3.730E+014 -0.726 32008.3/ CH2CH2CHO<=>C2H3+CH2O 1.000E+011 0.000 0.0 PLOG/ 0.0010 6.890E-069 21.500 2638.0/ PLOG/ 0.0100 5.340E-033 11.100 16749.1/ PLOG/ 0.1000 6.110E+026 -6.010 44116.7/ PLOG/ 1.0000 8.040E+035 -8.310 46919.7/ PLOG/ 10.0000 5.520E+040 -9.190 50508.7/ PLOG/ 100.0000 5.850E+035 -7.180 52038.4/ PLOG/ 1000.0000 1.930E+019 -1.940 48440.0/ CH2CH2CHO<=>C2H3CHO+H 1.000E+011 0.000 0.0 PLOG/ 0.0010 1.610E+010 -1.240 32371.3/ PLOG/ 0.0100 5.840E+015 -2.610 32878.4/ PLOG/ 0.1000 3.640E+023 -4.600 34275.3/ PLOG/ 1.0000 7.580E+031 -6.630 37895.4/ PLOG/ 10.0000 2.860E+032 -6.300 39990.7/ PLOG/ 100.0000 1.570E+023 -3.140 38011.7/ PLOG/ 1000.0000 4.520E+012 0.214 34570.5/ CH2CH2CHO<=>C2H4+HCO 1.000E+011 0.000 0.0 PLOG/ 0.0010 2.900E+032 -7.240 25687.5/ PLOG/ 0.0100 5.300E+033 -7.280 27100.6/ PLOG/ 0.1000 2.000E+035 -7.410 29027.3/ PLOG/ 1.0000 1.010E+034 -6.700 30018.1/ PLOG/ 10.0000 9.760E+027 -4.630 28923.9/ PLOG/ 100.0000 2.110E+019 -1.850 26239.8/ PLOG/ 1000.0000 1.590E+013 0.063 24086.3/ C2H3+CH2O<=>C2H3CHO+H 1.000E+011 0.000 0.0 PLOG/ 0.0010 2.600E+004 2.260 1510.3/ PLOG/ 0.0100 5.130E+004 2.170 1675.5/ PLOG/ 0.1000 3.990E+005 1.910 2218.3/ PLOG/ 1.0000 1.750E+007 1.450 3428.0/ PLOG/ 10.0000 1.350E+009 0.933 5173.0/ PLOG/ 100.0000 2.240E+011 0.357 8001.3/ PLOG/ 1000.0000 6.010E+005 2.090 7895.6/ C2H3+CH2O<=>C2H4+HCO 1.000E+011 0.000 0.0 PLOG/ 0.0010 1.110E+007 1.090 1807.2/ PLOG/ 0.0100 2.470E+007 0.993 1994.9/ PLOG/ 0.1000 2.470E+008 0.704 2596.2/ PLOG/ 1.0000 1.420E+010 0.209 3934.2/ PLOG/ 10.0000 3.450E+013 -0.726 6944.3/ PLOG/ 100.0000 3.310E+014 -0.866 10965.7/ PLOG/ 1000.0000 1.650E+001 3.170 9399.8/ !REF: ESTIMATE C3 NUIG S. M. BURKE C3H6+O2<=>C3H5-A+HO2 5.960E+019 -1.670 46192.1 C3H6+O2<=>C3H5-S+HO2 2.000E+013 0.000 62270.0 C3H6+O2<=>C3H5-T+HO2 1.000E+013 0.000 58770.0 !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+CH3O2<=>C3H5-A+CH3O2H 7.680E-002 4.403 13547.2 C3H6+CH3CO3<=>C3H5-A+CH3CO3H 7.680E-002 4.403 13547.2 !REF:ANALOGY TO C3H6+HO2 C3H6+C2H5O2<=>C3H5-A+C2H5O2H 7.680E-002 4.403 13547.2 C3H6+NC3H7O2<=>C3H5-A+NC3H7O2H 7.680E-002 4.403 13547.2 C3H6+IC3H7O2<=>C3H5-A+IC3H7O2H 7.680E-002 4.403 13547.2 !REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040–11053 C3H6+OH<=>C3H5OH+H 2.290E+013 0.070 10580.0 PLOG/ 0.0013 2.670E+013 0.050 10611.0/ PLOG/ 0.0100 2.750E+013 0.050 10623.0/ PLOG/ 0.0130 2.870E+013 0.040 10634.0/ PLOG/ 0.0250 1.590E+014 -0.160 11125.0/ PLOG/ 0.1000 3.100E+014 -0.220 11407.0/ PLOG/ 0.1315 3.780E+014 -0.240 11458.0/ PLOG/ 1.0000 9.150E+007 1.420 10087.0/ PLOG/ 10.0000 3.660E+005 2.140 10410.0/ PLOG/ 100.0000 8.190E+002 2.840 10481.0/ C3H6+OH<=>C2H3OH+CH3 1.290E+006 1.650 1233.0 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ C3H6+OH<=>IC3H5OH+H 2.870E+000 2.920 625.0 PLOG/ 0.0014 2.870E+000 2.920 625.0/ PLOG/ 0.0100 4.840E-001 2.980 704.0/ PLOG/ 0.0130 3.130E-001 3.040 721.0/ PLOG/ 0.0250 9.330E-003 3.620 677.0/ PLOG/ 0.1000 4.640E-005 4.480 687.0/ PLOG/ 0.1315 2.710E-005 4.560 707.0/ PLOG/ 1.0000 7.650E-007 5.050 874.0/ PLOG/ 10.0000 2.640E+015 -0.800 12728.0/ PLOG/ 100.0000 4.870E-004 4.320 4020.0/ C3H6+OH<=>SC3H5OH+H 2.870E+000 2.920 625.0 PLOG/ 0.0013 3.470E+006 1.530 4288.0/ PLOG/ 0.0100 1.080E+007 1.340 4576.0/ PLOG/ 0.0130 9.760E+006 1.330 4589.0/ PLOG/ 0.0250 5.140E+006 1.360 4594.0/ PLOG/ 0.1000 3.130E+005 1.690 4603.0/ PLOG/ 0.1315 1.390E+005 1.800 4603.0/ PLOG/ 1.0000 1.030E+002 2.830 4530.0/ PLOG/ 10.0000 3.400E-002 3.890 4390.0/ PLOG/ 100.0000 4.460E-006 5.030 4132.0/ C3H6+OH<=>CH3CHO+CH3 6.930E+005 1.490 -536.0 PLOG/ 0.0013 6.930E+005 1.490 -536.0/ PLOG/ 0.0100 5.940E+003 2.010 -560.0/ PLOG/ 0.0130 1.100E+003 2.220 -680.0/ PLOG/ 0.0250 1.070E+002 2.500 -759.0/ PLOG/ 0.1000 7.830E-001 3.100 -919.0/ PLOG/ 0.1315 3.070E-001 3.220 -946.0/ PLOG/ 1.0000 3.160E-004 4.050 -1144.0/ PLOG/ 10.0000 7.590E-006 4.490 -680.0/ PLOG/ 100.0000 5.450E-005 4.220 1141.0/ C3H6+OH<=>C3H6OH1-2 5.100E+054 -20.700 32402.0 PLOG/ 0.0013 2.300E+078 -20.700 32402.0/ PLOG/ 0.0100 2.740E+077 -20.000 33874.0/ PLOG/ 0.0130 1.070E+076 -19.580 32874.0/ PLOG/ 0.0250 3.680E+073 -18.790 31361.0/ PLOG/ 0.1000 1.040E+068 -17.010 27909.0/ PLOG/ 0.1315 7.230E+066 -16.640 27162.0/ PLOG/ 1.0000 1.950E+059 -14.170 23079.0/ PLOG/ 10.0000 7.580E+053 -12.230 22976.0/ PLOG/ 100.0000 1.430E+048 -10.230 23772.0/ DUP C3H6+OH<=>C3H6OH1-2 1.420E+036 -15.840 11594.0 PLOG/ 0.0013 6.410E+059 -15.840 11594.0/ PLOG/ 0.0100 7.280E+059 -15.510 12898.0/ PLOG/ 0.0130 2.790E+059 -15.340 12913.0/ PLOG/ 0.0250 2.650E+058 -14.930 12936.0/ PLOG/ 0.1000 1.350E+056 -14.040 12945.0/ PLOG/ 0.1315 3.980E+055 -13.850 12887.0/ PLOG/ 1.0000 1.550E+050 -12.040 11493.0/ PLOG/ 10.0000 6.410E+041 -9.350 8921.0/ PLOG/ 100.0000 2.300E+032 -6.310 6088.0/ DUP C3H6+OH<=>C3H6OH2-1 5.100E+054 -20.700 32402.0 PLOG/ 0.0013 2.140E+059 -15.840 11594.0/ PLOG/ 0.0100 2.430E+059 -15.510 12898.0/ PLOG/ 0.0130 9.300E+058 -15.340 12913.0/ PLOG/ 0.0250 8.830E+057 -14.930 12936.0/ PLOG/ 0.1000 4.500E+055 -14.040 12945.0/ PLOG/ 0.1315 1.330E+055 -13.850 12887.0/ PLOG/ 1.0000 5.180E+049 -12.040 11493.0/ PLOG/ 10.0000 2.140E+041 -9.350 8921.0/ PLOG/ 100.0000 7.650E+031 -6.310 6088.0/ DUP C3H6+OH<=>C3H6OH2-1 1.420E+036 -15.840 11594.0 PLOG/ 0.0013 7.680E+077 -20.700 32402.0/ PLOG/ 0.0100 9.130E+076 -20.000 33874.0/ PLOG/ 0.0130 3.550E+075 -19.580 32874.0/ PLOG/ 0.0250 1.230E+073 -18.790 31361.0/ PLOG/ 0.1000 3.450E+067 -17.010 27909.0/ PLOG/ 0.1315 2.410E+066 -16.640 27162.0/ PLOG/ 1.0000 6.500E+058 -14.170 23079.0/ PLOG/ 10.0000 2.530E+053 -12.230 22976.0/ PLOG/ 100.0000 4.780E+047 -10.230 23772.0/ DUP !REF:Bill Sept 2013 !REF:For sc3h5oh, assume that the allyl hydrogen is abstracted and then c2h3cho+h are formed. !REF: Use rate primary allylic !REF: Used rate of c3h6+r<=>c2h5-a+rh. SC3H5OH+O2=>C2H3CHO+H+HO2 3.000E+013 0.000 39100.0 !REF: TSANG 1991 SC3H5OH+OH=>C2H3CHO+H+H2O 3.100E+006 2.000 -298.0 SC3H5OH+H=>C2H3CHO+H+H2 1.730E+005 2.500 2492.0 SC3H5OH+O=>C2H3CHO+H+OH 1.750E+012 0.700 5884.0 SC3H5OH+HO2=>C2H3CHO+H+H2O2 9.600E+003 2.600 13900.0 SC3H5OH+CH3=>C2H3CHO+H+CH4 2.210E+000 3.500 5675.0 !REF: USE HO2 ABSTRACTION RATE CONSTANT SC3H5OH+CH3O2=>C2H3CHO+H+CH3O2H 9.600E+003 2.600 13900.0 !REF: USED SECONDARY ALKYL H RATE FOR N-ALKANE+CH3O, !REF: REDUCED EA BY DIFFERENCE BETWEEN BD FOR SECONARY ALKYL AND PRIMARY ALLYLIC WITH F<=>.2: 0.2(98.4-88.2)<=>.2*10.2<=>2.0 !REF: EST. F IS LARGER THAN OH WHICH IS 0.1. REDUCED A FACTOR BY 2.6 FOR TYING UP ROTOR (USED SCOTT AND WALKERS, C&F2002 A-FACTORS TO GET 2.6) SC3H5OH+CH3O=>C2H3CHO+H+CH3OH 8.300E+010 0.000 2600.0 !REF: FROM PROPANOL, MAN ET AL. CNF2013: !REF: !DASILVA, BOZZELLI, CHEM. PHYS. LETT. 483 (2009) 25–29. SC3H5OH+HO2<=>C2H5CHO+HO2 1.490E+005 1.670 6810.0 !REF: !DASILVA, ANGEW. CHEM. 122 (2010) 7685–7687 SC3H5OH+HOCHO<=>C2H5CHO+HOCHO 2.810E-002 3.286 -4509.0 !REF:Sarathy et al. CnF2012 SC3H5OH<=>C2H5CHO 8.590E+011 0.318 55900.0 !REF:WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. C3H6OH1-2+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: ANALOGY WITH C3H5-A+HO2 C3H5-A+CH3O2<=>C3H5O+CH3O 1.000E+011 0.000 0.0 PLOG/ 0.0100 3.330E+012 -0.158 -1417.0/ PLOG/ 0.1000 1.660E+014 -0.642 -349.1/ PLOG/ 1.0000 2.595E+017 -1.520 2379.2/ PLOG/ 10.0000 9.780E+014 -0.684 3615.3/ PLOG/ 100.0000 5.470E+003 2.740 1144.4/ C3H5-A+CH3O2<=>AC4H7OOH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ PLOG/ 100.0000 3.400E+029 -5.280 4539.8/ AC4H7OOH<=>C3H5O+CH3O 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.490E+058 -13.900 54266.9/ PLOG/ 0.1000 1.800E+054 -12.400 54193.8/ PLOG/ 1.0000 3.360E+046 -9.810 52468.5/ PLOG/ 10.0000 2.390E+036 -6.540 49429.0/ PLOG/ 100.0000 2.560E+027 -3.610 46333.1/ !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: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:LASKIN ET AL. IJCK 32 589-614 2000 !REF: Analogy C2H3+O2 Klippenstein C3H5-S+O2<=>CH3CHO+HCO 3.100E+031 -5.944 5748.4 C3H5-S+O2<=>CH3CHCHO+O 5.380E+018 -2.140 5142.9 C3H5-S+O2<=>C2H3CHO+OH 2.700E+019 -2.140 5142.9 !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: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 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-T+O2<=>CH3COCH2+O 9.860E+025 -3.751 11255.4 C3H5-T+O2<=>CH3CO+CH2O 2.550E+020 -2.608 1565.7 C3H5-T+O2<=>C3H4-A+HO2 3.590E+010 -0.270 -413.6 !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:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-A+HO2=>CH2CO+CH2+OH 4.000E+012 0.000 19000.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 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+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+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+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 !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:LASKIN ET AL. IJCK 32 589-614 2000 !REF:LASKIN ET AL. IJCK 32 589-614 2000 !REF:PITZ ESTIMATE C2H+CH3<=>C3H4-P 8.000E+013 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+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 3.000E+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 !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+011 0.000 14000.0 C3H4-A+HO2<=>C3H3+H2O2 3.580E-002 4.170 9632.8 C3H4-A+CH3O2<=>C3H3+CH3O2H 7.161E-002 4.170 9632.8 C3H4-P+HO2<=>C3H3+H2O2 9.550E-002 4.170 9632.8 C3H4-P+CH3O2<=>C3H3+CH3O2H 9.550E-002 4.170 9632.8 !REF: ESTIMATE ATkinson 1984 C3 NUIG S.M.B C3H4-A+OH<=>CH2CCH2OH 1.110E+012 0.000 -304.0 C3H4-A+OH<=>SC3H4OH 2.220E+012 0.000 -304.0 !REF: ANALOGY with Curran 2006 alkyl decomp CH2CCH2OH<=>CH2O+C2H3 9.240E+010 0.870 30460.0 CH2CCH2OH<=>C2H3CHO+H 1.110E+011 0.480 36770.0 CH2CCH2OH<=>HCO+C2H4 9.240E+010 0.870 30460.0 SC3H4OH<=>CH2CO+CH3 9.240E+010 0.870 30460.0 C3H4-A+H<=>C3H3+H2 6.625E+003 3.095 5522.0 !REF: analogies with c3h6 a and s C3H4-P+OH<=>C3H3+H2O 4.940E+006 2.027 1059.6 C3H4-A+OH<=>C3H3+H2O 1.482E+005 2.492 1807.2 C3H4-P+H<=>C3H3+H2 3.572E+004 2.825 4821.0 !REF: ESTIMATES C3 NUIG S.M.B from Atkinson 1982 and 1984 C3H4-P+OH<=>PC3H4OH-2 3.930E+011 0.000 0.0 C3H4-P+OH<=>SC3H4OH 2.360E+012 0.000 0.0 !REF: Matheu et al. IJCK, 2003, 35, 95--119 PC3H4OH-2<=>CH3CHCHO 3.560E+010 0.880 23238.0 !REF: Pelucchi ECM 2013 CH3CHCHO<=>C2H3CHO+H 4.164E+012 -0.020 32410.0 CH3CHCHO<=>CH3CHCO+H 8.328E+012 -0.020 32410.0 !REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 C3H3+H<=>C3H2+H2 2.140E+005 2.520 7453.0 C3H3+H<=>C3H2(S)+H2 3.311E+013 0.195 17579.0 PLOG/ 0.0395 2.951E+009 1.280 13474.0/ PLOG/ 1.0000 1.097E+010 1.130 13929.0/ PLOG/ 10.0000 3.311E+013 0.195 17579.0/ C3H3+H<=>H2CCC(S)+H2 1.000E+018 -1.230 15111.0 PLOG/ 0.0395 2.692E+009 1.050 5371.0/ PLOG/ 1.0000 2.884E+013 -0.030 9448.0/ PLOG/ 10.0000 1.000E+018 -1.230 15111.0/ C3H3+H<=>C3H2C+H2 7.244E+009 0.606 18356.0 PLOG/ 0.0395 1.072E+007 1.370 15557.0/ PLOG/ 1.0000 1.349E+007 1.340 15560.0/ PLOG/ 10.0000 7.244E+009 0.606 18356.0/ C3H4-A<=>C3H4-P 4.786E+048 -10.000 88685.0 PLOG/ 1.0000 7.762E+039 -7.800 78446.0/ PLOG/ 10.0000 4.786E+048 -10.000 88685.0/ CC3H4<=>C3H4-P 1.660E+037 -7.240 48013.0 PLOG/ 0.0395 2.512E+050 -11.820 50914.0/ PLOG/ 1.0000 1.230E+037 -7.510 45551.0/ PLOG/ 10.0000 1.660E+037 -7.240 48013.0/ CC3H4<=>C3H4-A 5.012E+035 -6.870 51298.0 PLOG/ 0.0395 9.772E+043 -9.970 56007.0/ PLOG/ 1.0000 2.512E+026 -4.560 43922.0/ PLOG/ 10.0000 5.012E+035 -6.870 51298.0/ C3H4-P<=>C3H3+H 6.480E+030 -4.655 93925.2 PLOG/ 1.0000 6.480E+030 -4.655 93925.2/ PLOG/ 10.0000 1.210E+025 -2.787 92376.1/ C3H4-A<=>C3H3+H 1.320E+031 -4.749 92079.5 PLOG/ 1.0000 1.320E+031 -4.749 92079.5/ PLOG/ 10.0000 3.650E+025 -2.950 90624.9/ C3H3+H<=>CC3H4 3.236E+018 -2.050 2053.0 PLOG/ 0.0395 8.913E+112 -28.260 83611.0/ PLOG/ 1.0000 1.072E+021 -2.950 2687.0/ PLOG/ 10.0000 3.236E+018 -2.050 2053.0/ C3H2(S)+M<=>C3H2+M 1.000E+013 0.000 0.0 H2CCC(S)+O2<=>CO2+C2H2 1.000E+013 0.000 0.0 C3H2(S)+H<=>H2CCC(S)+H 1.000E+013 0.000 0.0 C3H2C+O2<=>C2H2+CO2 1.000E+013 0.000 0.0 !REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 C3H4-A+H<=>C3H5-A 2.210E+061 -15.250 20076.0 PLOG/ 0.0010 2.210E+061 -15.250 20076.0/ PLOG/ 0.0390 1.240E+052 -12.020 17839.0/ PLOG/ 1.0000 4.670E+051 -11.450 21340.0/ PLOG/ 10.0000 3.750E+048 -10.270 22511.0/ PLOG/ 100.0000 4.230E+043 -8.610 22522.0/ DUP C3H4-A+H<=>C3H5-A 2.210E+061 -15.250 20076.0 PLOG/ 0.0010 2.800E+038 -8.670 8035.0/ PLOG/ 0.0390 9.330E+036 -8.190 7462.0/ PLOG/ 1.0000 3.320E+030 -5.780 6913.0/ PLOG/ 10.0000 2.290E+026 -4.320 6163.0/ PLOG/ 100.0000 4.380E+021 -2.710 5187.0/ DUP C3H4-A+H<=>C3H4-P+H 2.440E+010 1.040 2159.0 PLOG/ 0.0010 8.490E+010 0.890 2503.0/ PLOG/ 0.0390 1.480E+013 0.260 4103.0/ PLOG/ 1.0000 2.480E+015 -0.330 6436.0/ PLOG/ 10.0000 2.350E+025 -3.230 13165.0/ PLOG/ 100.0000 1.020E+024 -2.670 15552.0/ DUP C3H4-A+H<=>C3H4-P+H 2.440E+010 1.040 2159.0 PLOG/ 10.0000 1.790E+007 1.980 4521.0/ PLOG/ 100.0000 4.630E+004 2.620 4466.0/ DUP C3H4-A+H<=>CH3+C2H2 3.740E+001 3.350 57.8 PLOG/ 0.0010 1.230E+008 1.530 4737.0/ PLOG/ 0.0390 2.720E+009 1.200 6834.0/ PLOG/ 1.0000 1.260E+020 -1.830 15003.0/ PLOG/ 10.0000 1.680E+016 -0.600 14754.0/ PLOG/ 100.0000 1.370E+017 -0.790 17603.0/ DUP C3H4-A+H<=>CH3+C2H2 3.740E+001 3.350 57.8 PLOG/ 1.0000 1.230E+004 2.680 6335.0/ PLOG/ 10.0000 3.310E+008 1.140 8886.0/ PLOG/ 100.0000 1.280E+006 1.710 9774.0/ DUP C3H4-A+H<=>C3H5-T 6.440E+102 -27.510 51768.0 PLOG/ 0.0010 6.440E+102 -27.510 51768.0/ PLOG/ 0.0390 1.550E+053 -13.100 14472.0/ PLOG/ 1.0000 1.900E+053 -12.590 16726.0/ PLOG/ 10.0000 7.950E+051 -11.820 18286.0/ PLOG/ 100.0000 4.210E+052 -11.640 22262.0/ DUP C3H4-A+H<=>C3H5-T 6.440E+102 -27.510 51768.0 PLOG/ 0.0010 1.100E+054 -14.290 10809.0/ PLOG/ 0.0390 9.880E+044 -11.210 8212.0/ PLOG/ 1.0000 2.810E+040 -9.420 7850.0/ PLOG/ 10.0000 2.600E+035 -7.570 7147.0/ PLOG/ 100.0000 9.880E+029 -5.530 6581.0/ DUP C3H4-P+H<=>C3H5-T 8.850E+051 -13.040 12325.0 PLOG/ 0.0010 8.850E+051 -13.040 12325.0/ PLOG/ 0.0390 3.170E+052 -12.690 14226.0/ PLOG/ 1.0000 2.870E+053 -12.510 16853.0/ PLOG/ 10.0000 9.510E+051 -11.740 18331.0/ PLOG/ 100.0000 4.510E+052 -11.580 22207.0/ DUP C3H4-P+H<=>C3H5-T 8.850E+051 -13.040 12325.0 PLOG/ 0.0010 1.970E+046 -11.910 7456.0/ PLOG/ 0.0390 2.590E+045 -11.230 8046.0/ PLOG/ 1.0000 6.930E+039 -9.110 7458.0/ PLOG/ 10.0000 6.800E+034 -7.290 6722.0/ PLOG/ 100.0000 5.650E+029 -5.390 6150.0/ DUP C3H4-P+H<=>C3H5-S 3.380E+049 -12.750 14072.0 PLOG/ 0.0390 3.380E+049 -12.750 14072.0/ PLOG/ 1.0000 1.370E+051 -12.550 15428.0/ PLOG/ 10.0000 3.880E+050 -11.900 16915.0/ PLOG/ 100.0000 2.170E+049 -11.100 18746.0/ DUP C3H4-P+H<=>C3H5-S 3.380E+049 -12.750 14072.0 PLOG/ 0.0010 1.490E+038 -10.110 7458.0/ PLOG/ 0.0390 2.980E+043 -11.430 8736.0/ PLOG/ 1.0000 5.750E+039 -9.510 8772.0/ PLOG/ 10.0000 4.330E+040 -9.600 9401.0/ PLOG/ 100.0000 3.440E+034 -7.360 8558.0/ DUP C3H4-P+H<=>CH3+C2H2 2.120E+010 1.060 3945.0 PLOG/ 0.0010 2.440E+010 1.040 3980.0/ PLOG/ 0.0390 3.890E+010 0.989 4114.0/ PLOG/ 1.0000 3.460E+012 0.442 5463.0/ PLOG/ 10.0000 1.720E+014 -0.010 7134.0/ PLOG/ 100.0000 1.900E+015 -0.290 8306.0/ CH3+C2H2<=>C3H5-S 1.780E+042 -10.400 13647.0 PLOG/ 0.0010 1.780E+042 -10.400 13647.0/ PLOG/ 0.0390 1.520E+044 -10.730 15256.0/ PLOG/ 1.0000 1.190E+044 -10.190 18728.0/ PLOG/ 10.0000 6.020E+043 -9.740 20561.0/ PLOG/ 100.0000 1.420E+042 -8.910 22235.0/ DUP CH3+C2H2<=>C3H5-S 1.780E+042 -10.400 13647.0 PLOG/ 1.0000 8.490E+035 -8.430 12356.0/ PLOG/ 10.0000 3.040E+032 -7.010 12357.0/ PLOG/ 100.0000 1.690E+027 -5.070 11690.0/ DUP C3H4-A+O2<=>C3H3+HO2 4.000E+013 0.000 41320.0 C3H4-P+O2<=>C3H3+HO2 3.000E+013 0.000 42630.0 C3H3+C3H3<=>C6H5+H 2.020E+033 -6.050 15940.0 C3H3+C3H3<=>C6H6 1.640E+066 -15.902 27529.0 DUP C3H3+C3H3<=>C6H6 1.200E+035 -7.435 5058.0 DUP C3H3+OH<=>C3H2+H2O 2.000E+013 0.000 8000.0 C3H3+OH<=>CH2O+C2H2 2.000E+012 0.000 0.0 C3H3+OH<=>C2H3+HCO 1.000E+013 0.000 0.0 C3H3+OH<=>C2H4+CO 1.000E+013 0.000 0.0 C3H3+OH<=>C3H2(S)+H2O 1.000E+012 0.000 0.0 C3H3+OH<=>H2CCC(S)+H2O 1.000E+012 0.000 0.0 C3H3+O2<=>CH2CO+HCO 1.700E+005 1.700 1500.0 !REF: ANALOGY WITH C3H5-A+HO2 !KINETICS FROM FRANKLIN C GOLDSMITH !J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 C3H3+HO2<=>C3H3O+OH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.020E+013 -0.158 -1417.0/ PLOG/ 0.1000 4.980E+014 -0.642 -349.1/ PLOG/ 1.0000 7.770E+017 -1.520 2379.2/ PLOG/ 10.0000 2.930E+015 -0.684 3615.3/ PLOG/ 100.0000 1.640E+004 2.740 1144.4/ C3H3+HO2<=>C3H3O2H 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ PLOG/ 100.0000 4.730E+025 -4.130 2923.8/ C3H3+HO2<=>C2HCHO+H2O 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.090E+000 3.010 -3421.1/ PLOG/ 0.1000 6.350E+001 2.500 -2341.4/ PLOG/ 1.0000 6.050E+005 1.390 595.1/ PLOG/ 10.0000 3.100E+005 1.590 2677.6/ PLOG/ 100.0000 5.070E-005 4.590 927.5/ C3H3O2H<=>C2HCHO+H2O 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.990E+050 -12.700 53531.9/ PLOG/ 0.1000 4.720E+047 -11.500 54360.9/ PLOG/ 1.0000 1.500E+040 -8.840 53179.2/ PLOG/ 10.0000 2.540E+028 -5.000 49919.4/ PLOG/ 100.0000 1.480E+016 -1.120 45949.3/ C2H+CH2O<=>C3H3O 1.000E+011 0.000 0.0 PLOG/ 0.0010 5.925E-004 2.609 -4297.3/ PLOG/ 0.0100 5.688E+006 -0.073 -1234.1/ PLOG/ 0.1000 5.390E+013 -1.803 1452.2/ PLOG/ 1.0000 8.733E+015 -2.074 2510.1/ PLOG/ 10.0000 5.305E+019 -2.943 4532.2/ PLOG/ 100.0000 3.779E+021 -3.163 6802.5/ C2HCHO<=>C2H2+CO 2.510E+014 0.000 68000.0 C2H+HCO<=>C2HCHO 1.000E+013 0.000 0.0 !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 !REF: C3H6+HO2<=>C3H6OOH1-2 1.000E+011 0.000 11000.0 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 !REF: !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: 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 C4H8-1+OH<=>C4H71-1+H2O 9.010E-001 3.941 1637.9 C4H8-1+OH<=>C4H71-2+H2O 1.430E+001 3.534 478.1 C4H8-1+OH<=>C4H71-3+H2O 6.690E+001 3.475 -2802.5 C4H8-1+OH<=>C4H71-4+H2O 4.280E+001 3.374 -767.0 !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: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 5.350E-002 4.207 13288.1 C3H6+SC4H9O2<=>C3H5-A+SC4H9O2H 5.350E-002 4.207 13288.1 !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: 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 38:250–275, 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 5.350E-002 4.207 13288.1 TC4H9O2+C3H6<=>TC4H9O2H+C3H5-A 5.350E-002 4.207 13288.1 !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: 250–275, 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) C3H6OH2-1+HCO<=>TC3H6OHCHO 1.810E+013 0.000 0.0 !REF:ANALOGY WITH CH3CHOH --> CH3CHO+H. !REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 CH3COCH3+H<=>C3H6OH2-1 8.000E+012 0.000 9500.0 C2H5CHO+H<=>C3H6OH1-2 8.000E+012 0.000 9500.0 !REF:BASED ON IC4H8+H<=>IC4H9 IC3H5OH+H<=>C3H6OH2-1 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 C3H6OH2-1+O2<=>CH3COCH3+HO2 1.500E+012 0.000 5000.0 C3H6OH1-2+O2<=>C2H5CHO+HO2 1.500E+012 0.000 5000.0 !REF:CURRAN ESTIMATE IC3H6CO+OH<=>C3H6OH2-1+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 C3H5-A+C2H2<=>C*CC*CCJ 1.000E+012 0.000 6883.4 C3H5-A+C2H3=>C5H6+H+H 1.600E+035 -14.000 61137.7 C3H4-A+C3H3<=>C6H6+H 1.400E+012 0.000 9990.4 C3H5-A+C3H3=>C6H6+H+H 5.600E+020 -2.540 1696.9 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H6+C2H3=>C6H6+H2+H 5.620E+011 0.000 3240.0 C4H5-N+C2H2<=>C6H6+H 1.600E+016 -1.330 5400.0 C4H5-N+C2H3<=>C6H6+H2 1.840E-013 7.070 -3611.0 C4H5-2+C2H2<=>C6H6+H 5.000E+014 0.000 25000.0 C4H5-2+C2H4<=>C5H6+CH3 5.000E+014 0.000 25000.0 C6H2+H<=>C6H3 1.100E+030 -4.920 10800.0 C6H3+H<=>C4H2+C2H2 2.800E+023 -2.550 10780.0 C6H3+H<=>L-C6H4 3.400E+043 -9.010 12120.0 C6H3+H<=>C6H2+H2 3.000E+013 0.000 0.0 C6H3+OH<=>C6H2+H2O 4.000E+012 0.000 0.0 L-C6H4+H<=>C6H5 1.700E+078 -19.720 31400.0 L-C6H4+H<=>C-C6H4+H 1.400E+054 -11.700 34500.0 L-C6H4+H<=>C6H3+H2 1.330E+006 2.530 9240.0 L-C6H4+OH<=>C6H3+H2O 3.100E+006 2.000 430.0 C-C6H4+H<=>C6H5 2.400E+060 -13.660 29500.0 C4H3-N+C2H2<=>L-C6H4+H 2.500E+014 -0.560 10600.0 C4H3-N+C2H2<=>C6H5 9.600E+070 -17.770 31300.0 C4H3-N+C2H2<=>C-C6H4+H 6.900E+046 -10.010 30100.0 !REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) C4H3-I+CH3<=>C5H6 1.000E+012 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H2+C2H<=>C6H2+H 9.600E+013 0.000 0.0 C4H2+C2H<=>C6H3 4.500E+037 -7.680 7100.0 C4H4+C2H<=>L-C6H4+H 1.200E+013 0.000 0.0 !REF:WANG ET AL. C&F, 110: 173. 1994 C6H5+H(+M)<=>C6H6(+M) 1.000E+014 0.000 0.0 LOW/ 6.600E+075 -16.300 7000.0/ TROE/ 1.000E+000 1.000E-001 5.849E+002 6.113E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ !REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C6H6+O2<=>C6H5+HO2 6.300E+013 0.000 60000.0 !REF:ALZUETA ET AL. IJCK 32: 498-522 (2000) C6H6+O<=>C6H5O+H 2.200E+013 0.000 4530.0 !REF:ALZUETA ET AL. IJCK 32: 498-522 (2000) C6H6+O<=>C6H5+OH 2.000E+013 0.000 14700.0 !REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C6H6+H<=>C6H5+H2 2.500E+014 0.000 16000.0 !REF:ESTIMATED C6H6+CH3<=>C6H5+CH4 7.320E+012 0.000 18920.0 !REF:ESTIMATED C6H6+HO2<=>C6H5+H2O2 5.500E+012 0.000 28900.0 !REF:CHEN&BOZ J. PHYS. CHEM. A 108: 4632 - 4652 2004 C6H6+OH<=>C6H5+H2O 1.200E+000 4.100 -301.0 !REF:TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI J. PHYS. CHEM. A, 2006, 110 (15), 5081-5090 C6H6+OH<=>C6H5OH+H 1.320E+002 3.250 5590.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5=>H+C4H2+C2H2 4.300E+012 0.620 77294.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5+CH2O<=>C6H6+HCO 8.550E+004 2.190 38.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5+HCO<=>C6H6+CO 8.550E+004 2.190 38.0 !REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5+HO2<=>C6H5O+OH 5.000E+012 0.000 0.0 !REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. C6H5+O2<=>C6H5O+O 2.600E+013 0.000 6120.0 !REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. C6H5+O2<=>O-C6H4O2+H 3.000E+013 0.000 8980.0 !REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 C6H5+O2<=>C6H5OO 1.860E+013 -0.220 -711.0 !REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 C6H5OO<=>C6H5O+O 1.270E+015 -0.246 38536.0 !REF:WKM ESTIMATED C6H5O+OH<=>C6H5OOH 2.000E+013 0.000 0.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5OO+C6H5OH<=>C6H5OOH+C6H5O 1.330E+011 0.000 14000.0 !REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+O2<=>C6H5O+HO2 1.000E+013 0.000 38800.0 C6H5OH+O<=>OC6H4OH+H 1.600E+013 0.000 3400.0 C6H5OH+H<=>C6H5O+H2 1.200E+014 0.000 12400.0 C6H5OH+O<=>C6H5O+OH 1.300E+013 0.000 2900.0 C6H5OH+OH<=>C6H5O+H2O 1.400E+008 1.400 -960.0 C6H5OH+HO2<=>C6H5O+H2O2 1.000E+012 0.000 10000.0 C6H5OH+CH3<=>C6H5O+CH4 1.800E+011 0.000 7700.0 C6H5OH+C6H5<=>C6H5O+C6H6 4.900E+012 0.000 4400.0 C6H5OH+C3H5-A<=>C6H5O+C3H6 4.900E+011 0.000 9400.0 C6H5OH+C4H5-I<=>C6H5O+C4H6 4.900E+011 0.000 9400.0 C6H5OH+H<=>C6H4OH+H2 1.700E+014 0.000 16000.0 C6H5OH+O<=>C6H4OH+OH 2.000E+013 0.000 14700.0 C6H5OH+OH<=>C6H4OH+H2O 1.400E+013 0.000 4600.0 C6H5OH+HO2<=>C6H4OH+H2O2 4.000E+011 0.000 28900.0 C6H5OH+CH3<=>C6H4OH+CH4 2.000E+012 0.000 15000.0 C6H4OH+O2<=>OC6H4OH+O 2.100E+013 0.000 6100.0 C6H4OH+H<=>C6H5OH 1.000E+014 0.000 0.0 OC6H4OH<=>C5H4OH+CO 7.400E+011 0.000 43800.0 !REF:WKM REDUCED FROM 2.5E+14 !REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C6H5O+H(+M)<=>C6H5OH(+M) 2.000E+014 0.000 0.0 LOW/ 1.000E+094 -21.840 13880.0/ TROE/ 4.300E-002 3.042E+002 6.000E+004 5.896E+003/ !REF:XU AND LIN J PHYS CHEM 110 1672-1677 2006 !REF:WKM A FACTOR *0.5 TO FIT PYROLYSIS DATA C6H5OH<=>C5H6+CO 4.310E+015 -0.610 74115.0 !REF:BAULCH AND COBOS !REF:EVALUATED KINETIC DATA FOR COMBUSTION MODELLING J. PHYS. CHEM. REF. DATA 21, 411-429 (1992) !REF:WKM A FACTOR REDUCED FROM 2.5E+11 TO 2.0E+11 TO FIT DATA BENZENE FLOW REACTOR DATA (LOVELL) C6H5O<=>CO+C5H5 2.000E+011 0.000 43900.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5O+H<=>CO+C5H6 1.000E+013 0.000 0.0 C6H5O+O<=>C5H5+CO2 1.000E+013 0.000 0.0 C6H5O+O<=>OC6H4OH 2.600E+010 0.470 800.0 !REF:WKM !REF:ESTIMATED TO IMPROVE AGREEMENT WITH !REF:TOLUENE FLOW REACTOR DATA. PATHWAY TO FORM !REF:PARABENZOQUINONE REMOVED AS IT CAUSED IT TO BUILD !REF:UP AND IT IS NOT SEEN IN THE EXPERIMENT C6H5O+HO2<=>O-OC6H5OJ+OH 2.000E+012 0.000 0.0 !REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 P-C6H4O2+H<=>P-OC6H5OJ 4.000E+012 0.000 9740.0 !REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 O-C6H4O2+H<=>O-OC6H5OJ 4.000E+012 0.000 6960.0 !REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 C6H5O+O<=>P-C6H4O2+H 4.250E+013 0.000 0.0 C6H5O+O<=>O-C6H4O2+H 8.500E+013 0.000 0.0 O-C6H4O2<=>C5H4O+CO 1.000E+012 0.000 40000.0 P-C6H4O2<=>C5H4O+CO 3.700E+011 0.000 59000.0 P-C6H4O2+H<=>C5H5O+CO 2.500E+013 0.000 4700.0 P-C6H4O2+H<=>P-C6H3O2+H2 2.000E+012 0.000 8100.0 P-C6H4O2+O<=>P-C6H3O2+OH 1.400E+013 0.000 14700.0 P-C6H4O2+OH<=>P-C6H3O2+H2O 1.000E+006 2.000 4000.0 P-C6H3O2+H<=>P-C6H4O2 1.000E+014 0.000 0.0 P-C6H3O2+H<=>2C2H2+2CO 1.000E+014 0.000 0.0 P-C6H3O2+O=>C2H2+HCCO+2CO 1.000E+014 0.000 0.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 P-C6H4O2+O=>2CO+C2H2+CH2CO 3.000E+013 0.000 5000.0 C5H5+H(+M)<=>C5H6(+M) 2.600E+014 0.000 0.0 LOW/ 4.400E+080 -18.280 12994.0/ TROE/ 6.800E-002 4.007E+002 4.136E+003 5.502E+003/ CO/ 1.50/ CO2/ 2.00/ H2O/ 6.00/ H2/ 2.00/ CH4/ 2.00/ !REF:MACKIE ET AL. PHYS CHEM CHEM PHYS 3 2467 2001 !REF:TROE FIT ADDED BY WKM (CHEMDIS) C5H6(+M)<=>C3H4-A+C2H2(+M) 3.800E+017 0.000 104000.0 LOW/ 1.000E+098 -22.250 126321.5/ TROE/ 1.441E-001 5.358E+000 3.284E+003 6.710E+009/ CO/ 1.50/ CO2/ 2.00/ H2O/ 6.00/ H2/ 2.00/ CH4/ 2.00/ !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+O2<=>C5H5+HO2 4.000E+013 0.000 37150.0 C5H6+HO2<=>C5H5+H2O2 1.100E+004 2.600 12900.0 C5H6+OH<=>C5H5+H2O 3.080E+006 2.000 0.0 !REF:ROY AND FRANK, 21ST INTERNATIONAL SYMPOSIUM ON SHOCKWAVES, 1997 PPER 1560 C5H6+H<=>C5H5+H2 7.200E+013 0.000 3500.0 !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+H<=>C2H2+C3H5-A 1.548E+037 -6.180 32890.0 C5H6+O<=>C5H5+OH 4.800E+004 2.710 1100.0 C5H6+C2H3<=>C5H5+C2H4 1.200E-001 4.000 0.0 !REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C5H6+C6H5O<=>C5H5+C6H5OH 3.160E+011 0.000 8000.0 !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+CH3<=>C5H5+CH4 1.800E-001 4.000 0.0 !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+C6H5<=>C5H5+C6H6 1.000E-001 4.000 0.0 !REF:ON OTHER CONDITIONS. C5H6+C5H5<=>C6H6+C4H5-N 5.000E+009 0.000 0.0 !REF:LIN J COMPUT CHEM 21 415-425 2000 C5H5<=>C3H3+C2H2 1.980E+068 -15.000 124900.0 !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+O<=>C4H5-N+CO 3.200E+013 -0.170 440.0 C5H5+O<=>C5H4O+H 5.800E+013 -0.020 20.0 C5H5+OH<=>C5H5OH 6.500E+014 -0.850 -2730.0 DUP C5H5+OH<=>C5H5OH 1.100E+043 -8.760 18730.0 DUP C5H5+OH<=>C5H5OH 1.100E+059 -13.080 33450.0 DUP C5H5+OH<=>C5H4OH+H 3.500E+057 -12.180 48350.0 !REF:RISTORI ET AL. COMBUST. SCI. AND TECH 2001. VOL. 167. PP. 223-256 C5H5+OH<=>C4H6+CO 4.000E+014 0.000 4500.0 C5H5+HO2<=>C5H5O+OH 6.300E+029 -4.690 11650.0 !REF:WKM REDUCED BY 50% TO PROVIDE !REF:AGREEMENT WITH C5H6 SHOCK TUBE DATA !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+O2<=>C4H4O+HCO 6.000E+018 -2.480 10970.0 !REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 C4H4O+H<=>C3H5-A+CO 6.600E+013 -0.020 2740.0 DUP C4H4O+H<=>C3H5-A+CO 5.900E+006 2.000 1300.0 DUP C4H4O+O<=>CH2CHO+HCCO 3.000E+008 1.450 -860.0 C4H4O+OH<=>C3H5-A+CO2 3.000E+012 0.000 0.0 !REF:LIN J COMPUT CHEM 21 415-425 2000 C3H3+C2H2<=>C#CC*CCJ 4.110E+072 -18.200 45400.0 C#CC*CCJ<=>C5H5 8.000E+013 0.000 34058.3 C#CC*CCJ+H<=>C5H6 1.000E+014 0.000 0.0 !REF:LINDSTEDT C&F 99:551-561 (1994) C#CC*CCJ+H<=>C5H6-L 1.000E+010 0.000 0.0 C5H6-L+O<=>C#CC*CCJ+OH 1.000E+010 0.000 0.0 C5H6-L+OH<=>C#CC*CCJ+H2O 1.000E+010 0.000 0.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+H<=>C5H4OH+H2 3.200E+012 0.000 0.0 C5H5OH+H<=>C5H5O+H2 4.000E+013 0.000 6094.0 C5H5OH+OH<=>C5H4OH+H2O 5.500E+012 0.000 1731.0 C5H5OH+OH<=>C5H5O+H2O 1.000E+013 0.000 1697.0 C5H5OH+O<=>C5H4OH+OH 4.700E+011 0.000 0.0 C5H5OH+O<=>C5H5O+OH 1.000E+013 0.000 4683.0 C5H5OH+HO2<=>C5H4OH+H2O2 3.600E+003 2.550 10531.0 C5H5OH+HO2<=>C5H5O+H2O2 1.000E+013 0.000 15800.0 C5H5O<=>C5H4O+H 2.900E+032 -6.500 21220.0 C5H5O<=>C4H5-N+CO 1.100E+079 -19.620 66250.0 C5H5O<=>CJ*CC*CC*O 2.000E+013 0.000 14338.0 !REF:ESTIMATED FROM METHODS DESCRIBED IN CURRAN'S N-HEPTANE C&F 114: 149-177 (1998) CJ*CC*CC*O<=>C*CC*CCJ*O 4.300E+011 -1.050 4118.0 !REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO C4H5-N+CO<=>C*CC*CCJ*O 1.510E+011 0.000 4810.0 !REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 CJ*CC*CC*O<=>C2H2+CJ*CC*O 3.000E+013 0.000 43710.0 CJ*CC*O<=>C2H3CO 1.400E+009 0.980 32100.0 C2H2+HCO<=>CJ*CC*O 7.770E+006 1.410 7755.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H4OH+H<=>C5H5OH 1.000E+014 0.000 0.0 C5H4OH+H<=>C5H4O+H2 2.100E+013 0.000 54000.0 C5H4OH+O2<=>C5H4O+HO2 3.000E+013 0.000 5000.0 !REF:WANG AND BREZINSKY J PHYS CHEM A 102: 1530 1998 C5H4O=>CO+C2H2+C2H2 5.700E+032 -6.760 68500.0 DUP C5H4O=>CO+C2H2+C2H2 6.200E+041 -7.870 98700.0 DUP !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H4O+H<=>C4H5-N+CO 2.100E+061 -13.270 40810.0 !REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. C5H4O+O<=>C4H4+CO2 1.000E+013 0.000 2000.0 C5H4O+H<=>C5H3O+H2 2.000E+012 0.000 8100.0 C5H4O+O<=>C5H3O+OH 1.400E+013 0.000 1470.0 C5H4O+OH<=>C5H3O+H2O 1.100E+008 1.420 1450.0 C5H3O+H<=>C5H4O 1.000E+014 0.000 0.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C5H3O+O2=>CO2+C2H2+HCCO 9.700E+058 -13.470 38180.0 C5H3O=>C2H2+CO+C2H 2.000E+013 0.000 51000.0 !REF:ARENDS ET AL. J PHYS CHEM 97: 7914 1993 C5H7<=>C*CCJC*C 3.200E+015 0.000 39500.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H7+H<=>C5H6+H2 3.600E+012 0.000 0.0 C5H7+O<=>C5H6+OH 1.000E+013 0.000 0.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H7+OH<=>C5H6+H2O 2.400E+013 0.000 0.0 C5H7+O2<=>OC5H7O 8.900E+024 -3.800 20000.0 !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+H<=>C5H7 2.400E+073 -17.850 31500.0 C5H6+H<=>C*CCJC*C 1.100E+014 -0.160 3100.0 C5H6+O<=>C5H5O+H 8.900E+012 -0.150 590.0 DUP C5H6+O<=>C5H5O+H 5.600E+012 -0.060 200.0 DUP C5H6+OH<=>C*CCJC*COH 1.100E+013 -0.070 870.0 C5H6+HO2<=>C5H7+O2 1.300E+015 -1.070 9530.0 C5H6+HCO<=>C5H5+CH2O 1.080E+008 1.900 16000.0 C5H6+C2H3<=>C6H6+CH3 2.100E+067 -16.080 42460.0 !REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C5H6+C4H5-I<=>C5H5+C4H6 6.000E+012 0.000 0.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CCJC*C<=>C*CC*CCJ 5.400E+011 -0.700 60.0 C*CC*CCJ+H<=>C*CC*CC 2.300E+020 -1.600 3020.0 C*CC*CC+H<=>C4H6+CH3 5.200E+071 -16.380 51000.0 !REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 C*CC*CC+H<=>C*CC*CCJ+H2 7.000E+006 2.000 5000.0 C*CC*CC+OH<=>C*CC*CCJ+H2O 7.000E+006 2.000 0.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CCJC*C+O2<=>C2H3CHO+CH2CHO 1.200E+036 -7.250 33600.0 C*CC*CCJ+H<=>C4H5-N+CH3 2.900E+026 -2.180 36770.0 !REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 C*CCJC*C+O<=>C2H3CHO+C2H3 2.000E+014 0.000 0.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CC*CCJ+OH<=>C*CC*CCOH 1.500E+013 0.000 0.0 C*CC*CCJ+O2<=>C*CCJC*O+CH2O 8.200E+010 0.180 9140.0 C*CC*CCOH+H<=>C4H6+CH2OH 2.500E+034 -6.120 16250.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) OC5H7O+O2<=>OC4H6O+HOCO 6.300E+005 -7.250 33600.0 C*CCJC*COH+O2<=>HOC*CC*O+CH2CHO 1.200E+036 -7.250 33600.0 HOC*CC*O+OH<=>HOC*CCJ*O+H2O 2.690E+010 0.760 -340.0 HOC*CC*O+HO2<=>HOC*CCJ*O+H2O2 1.000E+012 0.000 11920.0 HOC*CC*O+CH3<=>HOC*CCJ*O+CH4 3.980E+012 0.000 8700.0 HOC*CC*O+O<=>HOC*CCJ*O+OH 7.180E+012 0.000 1389.0 HOC*CC*O+O2<=>HOC*CCJ*O+HO2 2.000E+013 0.000 40700.0 HOC*CC*O+H<=>HOC*CCJ*O+H2 2.600E+012 0.000 2600.0 !REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO C2H2OH+CO<=>HOC*CCJ*O 1.510E+011 0.000 4810.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) OC4H6O+H<=>OC4H5O+H2 2.300E+010 1.050 3279.0 OC4H6O+OH<=>OC4H5O+H2O 3.500E+009 1.180 -447.0 OC4H5O+O2<=>O2CCHOOJ+C2H4 1.600E+045 -9.920 20670.0 O2CCHOOJ<=>HOCO+CO2 3.000E+013 0.000 4000.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C*CCJC*O<=>C3H5-A+CO 6.100E+005 0.920 -1120.0 C*CCJC*O+O2<=>C2H3CHO+HOCO 1.200E+036 -7.250 33600.0 !REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 HOCO<=>CO+OH 6.300E+032 -5.960 32470.0 PLOG/ 0.0010 1.550E-008 2.930 8768.0/ PLOG/ 0.0030 1.770E+003 0.340 18076.0/ PLOG/ 0.0296 2.020E+013 -1.870 22755.0/ PLOG/ 0.0987 1.680E+018 -3.050 24323.0/ PLOG/ 0.2961 2.500E+024 -4.630 27067.0/ PLOG/ 0.9869 4.540E+026 -5.120 27572.0/ PLOG/ 2.9607 7.120E+028 -5.600 28535.0/ PLOG/ 9.8690 5.480E+029 -5.700 28899.0/ PLOG/ 29.6070 9.890E+031 -6.190 30518.0/ PLOG/ 98.6900 5.740E+033 -6.530 32068.0/ PLOG/ 296.0700 2.610E+033 -6.290 32231.0/ PLOG/ 986.9000 6.300E+032 -5.960 32470.0/ HOCO<=>CO2+H 1.897E+038 -8.047 34240.0 PLOG/ 0.0010 4.758E+018 -3.817 17676.0/ PLOG/ 0.0030 2.225E+020 -4.149 19037.0/ PLOG/ 0.0099 7.564E+021 -4.434 20325.0/ PLOG/ 0.0296 9.107E+024 -5.189 22419.0/ PLOG/ 0.0987 3.144E+029 -6.376 25233.0/ PLOG/ 0.2961 1.150E+032 -7.037 26662.0/ PLOG/ 0.9869 1.069E+036 -8.107 29064.0/ PLOG/ 2.9607 2.438E+036 -8.153 29336.0/ PLOG/ 9.8690 6.663E+035 -7.919 29217.0/ PLOG/ 29.6070 1.723E+038 -8.506 31273.0/ PLOG/ 98.6900 3.007E+041 -9.290 33966.0/ PLOG/ 296.0700 6.767E+036 -7.832 31613.0/ PLOG/ 986.9000 1.897E+038 -8.047 34240.0/ C6H10+H<=>C6H9-A+H2 6.752E+005 2.360 207.0 C6H10+CH3<=>C6H9-A+CH4 7.380E+000 3.310 4002.0 C6H10+O<=>C6H9-A+OH 1.320E+006 2.430 1210.0 C6H10+OH<=>C6H9-A+H2O 5.528E+004 2.640 -1919.0 C4H6+C2H3<=>C6H9-A 8.800E+005 2.500 6130.0 !REF: Lynch et al. J. Phys. Chem. A, 2013, 117, 4750-4761 DECREASE 30% C6H10<=>C3H5-A+C3H5-A 4.900E+022 -2.060 63355.5 PLOG/ 1.0000 5.070E+047 -9.700 72680.0/ PLOG/ 4.0000 4.220E+039 -7.300 69390.0/ PLOG/ 10.0000 2.120E+035 -6.000 67620.0/ C3H5-A+C3H5-A<=>C3H4-A+C3H6 9.550E+040 -9.300 12470.0 PLOG/ 1.0000 4.770E+040 -9.300 12470.0/ PLOG/ 4.0000 3.970E+032 -6.800 9180.0/ PLOG/ 10.0000 1.460E+028 -5.500 7410.0/ !REF Orme C6H10+O2<=>C6H9-A+HO2 4.000E+014 0.000 38890.0 C6H10+H=>C3H4-A+C3H5-A+H2 1.000E+012 0.000 0.0 C6H10+H<=>C3H5-A+C3H6 1.000E+013 0.000 0.0 END !-------------------------------------------------------------------------------!