!A comprehensive chemical kinetic combustion model for the four butanol isomers !S.M. Sarathy, S. Vranckx, K. Yasunaga, M. Mehl, P. O§wald, W.K. Metcalfe, !C. K. Westbrook, W.J. Pitz, K. Kohse-Hoinghaus, R.X. Fernandes, H.J Curran ! Accepted Combustion and Flame, Dec 2011 ! ! This mechanism version includes RMG calculated enol-keto isomerizations in low P flame simulations ! These are pressure dependent rates with Chebyshev polynomial formulations !! ! SMS 01/21/11 ver 7 fix beta scission in reverse (recombination) direction, fix Ea of c4h7oh2-2+ho2<=>c2h5coch3+ho2 ! SMS 12/26/11 ver 6 error in class 22, delete REV (does not change any predictions) ! SMS 12/24/11 ver5 uses c0-c4_v54.8 from NUI Galway (does not change any predictions) ! ! elements c h n o ar he !to modify 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 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 c3ket21 c3h51-2,3ooh c3h52-1,3ooh c3h6oh hoc3h6o2 ch3chco ac3h5ooh c2h3ooh cc3h4 h2cc c4h10 c4h8-1 c4h8-2 pc4h9 sc4h9 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h72-2 c4h6 pc4h9o2h sc4h9o2h pc4h9o2 sc4h9o2 pc4h9o sc4h9o c4h7o c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 pc4h8oh sc4h8oh c4h8oh-1o2 c4h8oh-2o2 c4h8ooh1-1 c4h8ooh1-2 c4h8ooh1-3 c4h8ooh1-4 c4h8ooh2-1 c4h8ooh2-2 c4h8ooh2-3 c4h8ooh2-4 c4h8ooh1-2o2 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-1o2 c4h8ooh2-3o2 c4h8ooh2-4o2 nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 c2h5coch3 c2h5coch2 ch2ch2coch3 ch3chcoch3 c2h3coch3 ch3choococh3 ch2choohcoch3 nc3h7cho nc3h7co c3h6cho-1 c3h6cho-2 c3h6cho-3 c2h5chco sc3h5cho sc3h5co ch2ch2cho ic4h10 ic4h9 tc4h9 ic4h8 ic4h7 tc4h9o2 ic4h9o2 tc4h8o2h-i ic4h8o2h-i ic4h8o2h-t ic4h8o cc4h8o ic4h9o tc4h9o ic4h9o2h tc4h9o2h ic4h7o ic4h8oh io2c4h8oh ic3h7cho tc3h6cho ic3h7co ic3h6cho tc4h8ooh-io2 ic4h8ooh-io2 ic4h8ooh-to2 ic4ketii ic4ketit ic4h7oh ic4h6oh ic3h5cho ic3h5co tc3h6ocho ic3h6co ic4h7ooh tc3h6ohcho tc3h6oh ic3h5oh tc3h6o2cho tc3h6o2hco ic3h5o2hcho ch2cch2oh tc4h8cho o2c4h8cho o2hc4h8co c3h5oh tic4h7q2-i iic4h7q2-t iic4h7q2-i ch2o2h c4h4 c4h3-i c4h3-n c4h612 c4h2 c4h5-i c4h5-n ch3chchco ch2chchcho c4h6o25 c2h3choch2 c4h5-2 c4h6-2 c4h6o23 ch3chchcho c4h4o h2c4o ! ! nc4h9oh c4h8oh-1 c4h8oh-2 c4h8oh-3 c4h8oh-4 c4h6oh1-32 c4h7oh1-1 c4h6oh1-13 c4h5oh-13 c4h7oh2-1 c4h7oh1-4 sc4h9oh sc4h8ohm sc4h8oh-1 sc4h8oh-2 sc4h8oh-3 tc4h9oh tc4h8oh ic4h9oh ic4h8oh-1 ic4h8oh-2 ic4h8oh-3 ic3h6oh c3h6oh-1 c4h7oh2-2 c4h7oh1-2 c4h7oh1-3 ch3chchoh c3h6oh-2 ic3h6choh ic3h5ch2oh ! ! ! Added for low T 1-butanol mech c4h8oh-3o2 c4h8oh-4o2 ! c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-4 c4h7oh-2ooh-4 c4h7oh-2ooh-3 c4h7oh-2ooh-1 c4h7oh-3ooh-1 c4h7oh-3ooh-4 c4h7oh-3ooh-2 c4h7oh-4ooh-3 c4h7oh-4ooh-2 c4h7oh-4ooh-1 ! c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 ! c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ! c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 ! c4h8oh-1o2h c4h8oh-2o2h c4h8oh-3o2h c4h8oh-4o2h ! c4h8oh-1o c4h8oh-2o c4h8oh-3o c4h8oh-4o ! hoch2cho hoch2co hoc2h4cho hoc2h4co ! ! Added for low T iso-butanol mech ic4h8oh-1o2 ic4h8oh-2o2 ic4h8oh-3o2 ! ic4h7oh-1ooh-2 ic4h7oh-1ooh-3 ic4h7oh-2ooh-3 ic4h7oh-2ooh-1 ic4h7oh-3ooh-1 ic4h7oh-3ooh-2 ic4h7oh-3ooh-3 ! ic4h7oh-1ooh-2o2 ic4h7oh-1ooh-3o2 ic4h7oh-2ooh-1o2 ic4h7oh-2ooh-3o2 ic4h7oh-3ooh-1o2 ic4h7oh-3ooh-2o2 ic4h7oh-3ooh-3o2 ! ic4ohket1-2 ic4ohket1-3 ic4ohket3-1 ic4ohket3-2 ic4ohket3-3 ! ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ! ic4h8oh-1o2h ic4h8oh-2o2h ic4h8oh-3o2h ! ic4h8oh-1o ic4h8oh-2o ic4h8oh-3o ! ! Added for low T tert-butanol mech tc4h8oh-o2 ! tc4h7oh-ooh tc4h8o-ooh ! tc4h7oh-ooh-o2 ! tc4ohket ! tc4h7oho ! tc4h8oh-o2h ! tc4h8oh-o ! ! ! Added for low T 1-butanol mech sc4h8oh-1o2 sc4h8oh-2o2 sc4h8oh-3o2 sc4h8oh-mo2 ! sc4h7oh-1ooh-2 sc4h7oh-1ooh-3 sc4h7oh-1ooh-m sc4h7oh-2ooh-m sc4h7oh-2ooh-3 sc4h7oh-2ooh-1 sc4h7oh-3ooh-1 sc4h7oh-3ooh-m sc4h7oh-3ooh-2 sc4h7oh-mooh-3 sc4h7oh-mooh-2 sc4h7oh-mooh-1 ! sc4h7oh-1ooh-2o2 sc4h7oh-1ooh-3o2 sc4h7oh-1ooh-mo2 sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-3ooh-1o2 sc4h7oh-3ooh-2o2 sc4h7oh-3ooh-mo2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 ! sc4ohket2-1 sc4ohket2-3 sc4ohket2-m sc4ohket3-1 sc4ohket3-2 sc4ohket3-m sc4ohketm-1 sc4ohketm-2 sc4ohketm-3 ! sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m ! sc4h8oh-1o2h sc4h8oh-2o2h sc4h8oh-3o2h sc4h8oh-mo2h ! sc4h8oh-1o sc4h8oh-2o sc4h8oh-3o sc4h8oh-mo ! ! end reactions !!!Start c4_54.8_releasereactions ! search "mani" for reactions removed from base chemistry !ref:3 parameter fit to hong et al.proc. of the comb. inst. 33 (2011) 309–316 h+o2<=>o+oh 9.65e+14 -0.262 1.62e+04 !ref:sutherland et al., 21st symposium, p. 929 (1986) o+h2<=>h+oh 5.080e+04 2.670 6.292e+03 !ref:! oldenborg,r.c.et al. j. phys. chem. (1992) 96 8426-8430 oh+h2<=>h+h2o 2.247e8 1.520 3.450e+03 !ref:sutherland et al., 23rd symposium, p. 51 (1990) increased by 16% for h2-co-h2o flames o+h2o<=>oh+oh 3.445e+06 2.020 1.340e+04 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) h2+m<=>h+h+m 4.577e+19 -1.400 1.044e+05 h2/2.5/ h2o/12/ co/1.9/ co2/3.8/ he/.83/ ch4/2/ c2h6/3/ o+o+m<=>o2+m 6.165e+15 -0.500 0.000e+00 h2/2.5/ h2o/12/ ar/.83/ co/1.9/ co2/3.8/ he/.83/ ch4/2/ c2h6/3/ o+h+m<=>oh+m 4.714e+18 -1.000 0.000e+00 h2/2.5/ h2o/12/ ar/.75/ co/1.5/ co2/2/ he/.75/ ch4/2/ c2h6/3/ !ref: li ijck 36: 566–575, 2004 !h+oh+m<=>h2o+m 3.8e+22 -2.000 0.000e+00 ! !ref:optimised to fit H2 and CH4 flames data h+oh+m<=>h2o+m 2.5e+22 -2.000 0.000e+00 ! h2/2.5/ h2o/12/ ar/0.38/ he/0.38/ co/1.9/ co2/3.8/ ch4/2/ c2h6/3/ !---------------------------------------------------------------------------- !ref:fernandes pccp 2008 !---------------------------------------------------------------------------- h+o2(+m)<=>ho2(+m) 4.650e+12 0.440 0.000e+00 low / 1.737e+19 -1.23 0.000e+00 / troe / 0.67 1e-30 1e30 1e30 / h2/1.3/ co/1.9/ co2/3.8/ he/0.0/ h2o/10.0/ ar/0.00/ ch4/2/ c2h6/3/ h+o2(+ar)<=>ho2(+ar) 4.650e+12 0.440 0.000e+00 !ref: bates et al. pccp 3 (2001) 2337-2342 low / 6.810e+18 -1.200 0.0/ troe /0.70 1.0e-30 1.0e+30 1.0e+30/ h+o2(+he)<=>ho2(+he) 4.650e+12 0.440 0.000e+00 low / 6.128e+18 -1.20 0.000e+00 / troe / 0.59 1e-30 1e30 1e30 / !h+o2(+h2o)<=>ho2(+h2o) 4.650e+12 0.440 0.000e+00 !low / 1.737e+20 -1.23 0.000e+00 / !troe / 0.84 1e-30 1e30 1e30 / !---------------------------------------------------------------------------- !ref mueller 99 ho2+h<=>oh+oh 7.079e+13 0.00 2.950e+02 !ref:michael sutherland 2000 h2+o2<=>h+ho2 5.176e+05 2.433 53502.0 !ref:baulch et al., j. phys. chem. ref data, 21:411 (1992) ho2+o<=>oh+o2 3.250e+13 0.000 0.000e+00 !ref:keyser, j. phys. chem. 92:1193 (1988) ho2+oh<=>h2o+o2 2.890e+13 0.000 -4.970e+02 !ref:hippler et al., j. chem. phys. 93:1755 (1990) ho2+ho2<=>h2o2+o2 1.030e+14 0.000 1.104e+04 dup !ref:kappel et al., pccp. 4 (2002) 4392-4398 ho2+ho2<=>h2o2+o2 1.940e+11 0.000 -1.409e+03 dup !-------------------------------------------------------------------------------------------- !ref:troe, combust. flame, 158:594-601 (2011) !ref:rate constant is for n2 h2o2(+m)<=>oh+oh(+m) 2.00e+12 0.90 4.8749+04 low/ 3.658e+24 -2.30 4.8749+04 / troe/ 0.43 1e-30 1e+30/ ar/ 0.68/ o2/ 0.68/ h2/2.5/ co/ 1.9/ co2/ 3.8/ h2o/0.0/ he/0.0/ h2o2/5.2/ ch4/2/ c2h6/3/ h2o2(+he)<=>oh+oh(+he) 2.00e+12 0.90 4.8749+04 low/ 1.609e+24 -2.30 4.8749+04 / troe/ 0.44 1e-30 1e+30 / h2o2(+h2o)<=>oh+oh(+h2o) 2.00e+12 0.90 4.8749+04 low/ 1.865e+25 -2.30 4.8749+04 / troe/ 0.51 1e-30 1e+30 / !--------------------------------------------------------------------------------------------- !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) h2o2+h<=>h2o+oh 2.410e+13 0.000 3.970e+03 !ref: ellingson j. phys. chem. (2007) 111, (51), 13554-13566 h2o2+h<=>h2+ho2 2.150e+10 1.000 6.000e+03 ! fit to the theoretical rate !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) h2o2+o<=>oh+ho2 9.550e+06 2.000 3.970e+03 !ref: hong et al. j. phys. chem. a 114 (2010) 5718-5727 h2o2+oh<=>h2o+ho2 1.74e+12 0.000 3.18e+02 dup h2o2+oh<=>h2o+ho2 7.59e+13 0.000 7.269e+03 dup !-------------end of h2------------------------ !ref: baldwin et al. ijck. 4 (1972) 277. co+o+m<=>co2+m 3.00e+14 0 3000 h2/ 2.5/ h2o/ 6/ co/ 1.9/ co2/ 3.8/ he/.5/ ch4/2/ c2h6/3/ !ref:curran, fit to nist database co+o2<=>co2+o 1.050e+12 0.000 4.254e+04 !ref: joshi and wang ijck (2006), 38, (1), 57-73. !ref:reduced by 10% co+oh<=>co2+h 6.341e+04 2.053 -355.67 duplicate co+oh<=>co2+h 5.757e+12 -0.664 331.83 duplicate !ref:you et al. j. phys. chem. a 2007, 111, 4031-4042 co+ho2<=>co2+oh 1.570e+05 2.180 1.794e+04 !ref:li et al. ijck 2007 hco+m<=>h+co+m 4.750e+11 0.660 1.487e+04 !h2/2.5/ h2o/6/ co/1.9/ co2/3.8/ ch4/2/ c2h6/3/ h2/2/ h2o/12/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ !ref:timonen et al., jpc, 92:651 (1988) hco+o2<=>co+ho2 7.580e+12 0.000 4.100e+02 hco+h<=>co+h2 7.340e+13 0.000 0.000e+00 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) hco+o<=>co+oh 3.020e+13 0.000 0.000e+00 hco+o<=>co2+h 3.000e+13 0.000 0.000e+00 !ref:timonen et al., jpc, 92:651 (1988) hco+oh<=>co+h2o 1.020e+14 0.000 0.000e+00 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) hco+ho2=>co2+h+oh 3.000e+13 0.000 0.000e+00 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) hco+hco=>h2+co+co 3.000e+12 0.000 0.000e+00 !-----------------------END OF H2 / CO ------------- !ref:Mulenko, S.A. Rev. Roum. Phys. 32, 173 (1987) hco+ch3<=>ch4+co 2.650e+13 0.000 0.000e+00 !ref:N. K. Srinivasan et al.,J. Phys. Chem. A 109, 7902-7914 (2005) ch2o+o2<=>hco+ho2 8.070e+15 0.000 5.342e+04 !HENRY: Ref for this?? !ref: hco+o2<=>o2cho 1.200e+11 0.000 -1.100e+03 !ref:analogy with ch3o2 + ch2o Tsang/Hampson 1986 ch2o+o2cho<=>hco+ho2cho 1.990e+12 0.000 1.166e+04 !wkm 22/04/2010 !ho2cho<=>ocho+oh 5.010e+14 0.000 4.015e+04 !rev/ 3.856e+08 1.532 -6.372e+03 / !ref:wkm estimate !check effect ocho+oh<=>ho2cho 2.0e13 0.0 0.0 !HENRY: Ref?? !wkm 22/02/2010 !ref: h+co2<=>ocho 7.500e+13 0.000 2.900e+04 !HENRY: !this is defined in a different direction in out.cdat? !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) hco+hco<=>ch2o+co 1.800e+13 0.000 0.000e+00 !ref:oh* ***************************************************** kathrotia et al. comb & flame 2010 h+o+m<=>m+oh* 1.50e+13 0.0 5.975e3 ! kathrotia et al. comb flame 2010 h2/1/ h2o/6.5/ o2/0.4/ n2/0.4/ ar/0.35/ oh*+h2o<=>oh+h2o 5.930e+12 0.5 -8.60e2 ! tamura et al comb flame 1998 oh*+h2<=>oh+h2 2.950e+12 0.5 -4.44e2 ! tamura et al comb flame 1998 oh*+n2<=>oh+n2 1.080e+11 0.5 -1.242e3 ! tamura et al comb flame 1998 oh*+oh<=>oh+oh 6.010e+12 0.5 -7.64e2 ! tamura et al comb flame 1998 oh*+h<=>oh+h 1.310e+12 0.5 -1.67e2 ! tamura et al comb flame 1998 oh*+ar<=>oh+ar 1.690e+12 0.0 4.135e3 ! paul et al. j. chem. phys 1995 oh*<=>oh+hv 1.450e+06 0.0 0.0 ! smith et al. comb flame 2002 oh*+o2<=>oh+o2 2.100e+12 0.5 -4.78e2 ! tamura et al comb flame 1998 oh*+co2<=>oh+co2 2.750e+12 0.5 -9.68e2 ! tamura et al comb & flame 1998 sri oh*+co<=>oh+co 3.230e+12 0.5 -7.87e2 ! tamura et al comb & flame 1998 sri oh*+ch4<=>oh+ch4 3.360e+12 0.5 -6.35e2 !sri ch+o2<=>co+oh* 4.040e+13 0.0 0.0 !end oh* ******************************************************* ! !ch* formation reactions c2h+o<=>co+ch* 6.200e+12 0.0 0.0 ! hall and petersen: this is the most important ch* formation reaction c+h+m<=>ch*+m 6.000e+14 0.0 6.94e3 ! hall and petersen: no effect of this rxn at all, except maybe pyrolysis !c2+oh<=>co+ch* 1.110e+13 0.0 0.0 !hall and petersen: mimimal effect !ref:devriendt, van look, ceursters, and peeters, chem phys lett. 261 (1996) 450, c2h+o2 c2h+o2<=>co2+ch* 2.170e+10 0.0 0.0 ! hall and petersen: maybe some formation here. !ref:hwang, gardiner, frenklach, hidaka, comb. fl. 67, 65-75 (1987) ch*+m<=>ch+m ch*+ar<=>ch+ar 4.000e+11 0.5 0.0 ch*+h2o<=>ch+h2o 5.300e+13 0.0 0.0 !sri ch*+co<=>ch+co 2.440e+12 0.5 0.0 !sri ch*+co2<=>ch+co2 2.410e-01 4.3 -1.694e3 !sri ch*+o2<=>ch+o2 2.480e+06 2.14 -1.72e3 !sri ch*+h2<=>ch+h2 1.470e+14 0.0 1.361e3 !sri ch*+ch4<=>ch+ch4 1.730e+13 0.0 1.67e2 !sri !wjp: "hv" be stated in chemkin 3 but it is not used in the calcs: ch*<=>ch+hv 1.860e+06 0.0 0.0 !sri ch*+n2<=>ch+n2 303.0 3.4 -381 !sri ! comment out if no n2o: !ch*+n2o<=>ch+n2o 5.300e+13 0.0 0.0 !ref:laskin et al. ijck 32 589-614 2000 hco+h(+m)<=>ch2o(+m) 1.090e+12 0.480 -2.600e+02 low / 1.3500e+24 -2.5700e+00 1.4250e+03 / troe / 7.8240e-01 2.7100e+02 2.7550e+03 6.5700e+03 / !troe fall-off reaction h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ co+h2(+m)<=>ch2o(+m) 4.300e+07 1.500 7.960e+04 low / 5.0700e+27 -3.4200e+00 8.4348e+04 / troe / 9.3200e-01 1.9700e+02 1.5400e+03 1.0300e+04 / !troe fall-off reaction h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ !ref:v. vasudevan et al. ijck. 37: 98--109 (2005). ch2o+oh<=>hco+h2o 7.820e+07 1.630 -1.055e+03 !ref:irdam et al., ijck 1993, 25, 285 ch2o+h<=>hco+h2 5.740e+07 1.900 2.740e+03 !ref:curran fit to NIST database ch2o+o<=>hco+oh 6.260e+09 1.150 2.260e+03 !ref:baulch et al. !ref:journal of physical and chemical reference data: !ref:34, 3, 757-1397 2005 ch2o+ch3<=>hco+ch4 3.830e+01 3.360 4.312e+03 !wkm 01/11/10 !!ref:Fit to Hidaka et al. and Jemi-Alade,A.A. !ch2o+ho2<=>hco+h2o2 7.100e-03 4.517 6.580e+03 !ref:J. Phys. Chem. A 109, 12027-12035, 2005 ch2o+ho2<=>hco+h2o2 1.8800e+04 2.700 1.152e+04 !ref:Phil Taylor ch3cho + oh x 1.5 !ref:26th Intl. Combustion Symp. p 497--504. ch2o+oh<=>hoch2o 4.500e+15 -1.100 0.000e+00 !ref:curran estimate hoch2o<=>hocho+h 1.000e+14 0.000 1.490e+04 !ref:Blake et al. J. Chem. Soc. B: 10, 1923 (1971) hocho<=>co+h2o 2.450e+12 0.000 6.047e+04 hocho<=>co2+h2 2.950e+09 0.000 4.852e+04 !wkm 22/04/2010 !Bill highlighted a problem in the forward reaction rate !A factor was too large. Overall rate constant OK I think !suggest Maybe Thermo? I checked this, don't think it's a problem !ref:curran estimate !hco+oh<=>hocho 1.000e+14 0.000 0.000e+00 ocho+ho2<=>hocho+o2 3.500e+10 0.000 -3.275e+03 !ref:marinov estimate hocho+oh=>h2o+co2+h 2.620e+06 2.060 9.160e+02 hocho+oh=>h2o+co+oh 1.850e+07 1.510 -9.620e+02 hocho+h=>h2+co2+h 4.240e+06 2.100 4.868e+03 !wkm 22/04/2010 !forward only !hocho+h<=>h2+co+oh 6.030e+13 -0.350 2.988e+03 !rev/ 0.000e+00 0.000 0.000e+00 / !ref:marinov estimate hocho+h=>h2+co+oh 6.030e+13 -0.350 2.988e+03 hocho+ch3=>ch4+co+oh 3.900e-07 5.800 2.200e+03 !ref: curran estimate ocho+h2o2<=>hocho+ho2 2.400e+12 0.000 1.000e+04 !wkm 22/04/2010 !forward only !hocho+ho2<=>h2o2+co+oh 1.000e+12 0.000 1.192e+04 !rev/ 0.000e+00 0.000 0.000e+00 / !ref:marinov estimate hocho+ho2=>h2o2+co+oh 1.000e+12 0.000 1.192e+04 !wkm 22/04/2010 !forward only !hocho+o<=>co+oh+oh 1.770e+18 -1.900 2.975e+03 !rev/ 0.000e+00 0.000 0.000e+00 / !ref:marinov estimate hocho+o=>co+oh+oh 1.770e+18 -1.900 2.975e+03 !ref:curran estimate ch2o+ocho<=>hocho+hco 5.600e+12 0.000 1.360e+04 !ref:Hippler et al. PCCP. 3: 3450--2458 (2001). ch3o(+m)<=>ch2o+h(+m) 6.800e+13 0.000 2.617e+04 low / 1.8670e+25 -3.0000e+00 2.4307e+04 / troe / 9.0000e-01 2.5000e+03 1.3000e+03 1.0000e+99 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ !ref:Wantuck, P.J. e al. J. Phys. Chem. 91, 4653 (1987) ch3o+o2<=>ch2o+ho2 4.380e-19 9.500 -5.501e+03 !ref:Fittschen, C., J. Chim. Phys. 95: 2129 (1998). ch2o+ch3o<=>ch3oh+hco 6.620e+11 0.000 2.294e+03 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) ch3+ch3oh<=>ch4+ch3o 1.440e+01 3.100 6.935e+03 !HENRY ref? !ref: ch3o+ch3<=>ch2o+ch4 1.200e+13 0.000 0.000e+00 !ref:hoyermann et al., 18th symposium ch3o+h<=>ch2o+h2 2.000e+13 0.000 0.000e+00 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) ch3o+ho2<=>ch2o+h2o2 3.010e+11 0.000 0.000e+00 !ref:laskin et al. ijck 32 589-614 2000 ch2o+h(+m)<=>ch2oh(+m) 5.400e+11 0.454 3.600e+03 low / 1.2700e+32 -4.8200e+00 6.5300e+03 / troe / 7.1870e-01 1.0300e+02 1.2910e+03 4.1600e+03 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ !!ref:Li and williams proc. 27 1998 485-493 !ch2oh+m<=>ch2o+h+m 5.000e+13 0.000 25119.50 !h2/2.00/ h2o/6.00/ co/1.50/ co2/2.00/ ch4/2.00/ ar/ .70/ !ref:Grotheer, H. H. et al., J. Phys. Chem. 92: 4028 (1988). ch2oh+o2<=>ch2o+ho2 1.510e+15 -1.000 0.000e+00 dup ch2oh+o2<=>ch2o+ho2 2.410e+14 0.000 5.017e+03 dup !HENRY is this correct? !ref:tsang, jpc ref. data, 16:471 (1987) ch2oh+h<=>ch2o+h2 6.000e+12 0.000 0.000e+00 !ref:Norton, T.S et al., IJCK. (1991). ch2oh+ho2<=>ch2o+h2o2 1.200e+13 0.000 0.000e+00 !ref:T. J. Held et al. IJCK. 30: 805--830 (1998) ch2oh+hco<=>ch2o+ch2o 1.800e+14 0.000 0.000e+00 !ref:Norton, T.S et al., IJCK. (1991). ch2oh+ch3o<=>ch2o+ch3oh 2.400e+13 0.000 0.000e+00 !ref:tsang, jpc ref. data, 16:471 (1987) ch3oh+hco<=>ch2oh+ch2o 9.630e+03 2.900 1.311e+04 oh+ch2oh<=>h2o+ch2o 2.400e+13 0.000 0.000e+00 o+ch2oh<=>oh+ch2o 4.200e+13 0.000 0.000e+00 ch2oh+ch2oh<=>ch2o+ch3oh 3.000e+12 0.000 0.000e+00 !ref:curran estimate ch2oh+ho2<=>hoch2o+oh 1.000e+13 0.000 0.000e+00 ch2o+ho2<=>och2o2h 1.500e+11 0.000 1.190e+04 och2o2h<=>hoch2o2 3.000e+11 0.000 8.600e+03 hoch2o2+ho2<=>hoch2o2h+o2 3.500e+10 0.000 -3.275e+03 hoch2o+oh<=>hoch2o2h 1.000e+13 0.000 0.000e+00 !!ref:T. J. Held et al. IJCK. 30: 805--830 (1998) !ch3oh(+m)<=>ch3+oh(+m) 1.900e+16 0.000 9.173e+04 !low / 2.9500e+44 -7.3500e+00 9.5460e+04 / !troe / 4.1400e-01 2.7900e+02 5.4590e+03 1.0000e+10 / !troe fall-off reaction !ch3oh(+m)<=>ch2oh+h(+m) 2.690e+16 -0.080 9.894e+04 !low / 2.3400e+40 -6.3300e+00 1.0310e+05 / !troe / 7.7300e-01 6.9300e+02 5.3330e+03 1.0000e+10 / !troe fall-off reaction !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+18 -0.615 92540.551 low / 1.50E+43 -6.99452 97992.19126 / troe / -4.748E-01 35578.477 1116.46 9.023E+03 / ch3oh(+m)<=>ch2(s)+h2o(+m) 3.121E+18 -1.017 91711.972 low / 1.43E+47 -8.22668 99417.09727 / troe / 2.545E+00 3289.782 47315.58 4.711E+04 / ch3oh(+m)<=>ch2oh+h(+m) 7.896E-03 5.038 84467.37 low / 3.39E+42 -7.24388 105230.2692 / troe / -7.391E+01 37053.795 41496.40 5.220E+03 / !!ref:T. J. Held et al. IJCK. 30: 805--830 (1998) !ch3oh+h<=>ch3o+h2 3.600e+12 0.000 6.095e+03 !!ref:curran estimate !ch3oh+h<=>ch2oh+h2 1.204e+06 2.400 2.583e+03 !ref:J. Chem. Phys. 134, 094302 (2011) ch3oh+h<=>ch2oh+h2 3.07E+05 2.55 5.44E+03 ch3oh+h<=>ch3o+h2 1.99E+05 2.56 1.03E+04 !ref:tsang, jpc ref. data, 16:471 (1987) ch3oh+o<=>ch2oh+oh 3.880e+05 2.500 3.080e+03 !!ref:Li,S.C.; Williams,F.A., Symp. Int. Combust. Proc. 26, 1017-1024 (1996) !ch3oh+oh<=>ch3o+h2o 5.130e+05 2.130 2.450e+03 !ch3oh+oh<=>ch2oh+h2o 1.440e+06 2.000 -8.390e+02 !ref:xu et al. proc 31 2007 159-166 ch3oh+oh<=>ch2oh+h2o 3.08E+04 2.65 -806.7 ch3oh+oh<=>ch3o+h2o 1.50E+02 3.03 -763 !HENRY: Is this correct ref? !ref:walker, r. w., reaction kinetics, vol. 1, s. p. r. chemical society, 1975 ch3oh+o2<=>ch2oh+ho2 2.050e+13 0.000 4.490e+04 !ref:curran estimate ch3oh+ho2<=>ch2oh+h2o2 1.080e+04 2.550 1.053e+04 !ref:tsang, jpc ref. data, 16:471 (1987) ch3oh+ch3<=>ch2oh+ch4 3.190e+01 3.170 7.172e+03 ch3o+ch3oh<=>ch2oh+ch3oh 3.000e+11 0.000 4.074e+03 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) ch3o+ch3o<=>ch3oh+ch2o 6.030e+13 0.000 0.000e+00 !wkm 22/02/2010 !ch3+h(+m)<=>ch4(+m) 1.270e+16 -0.600 3.830e+02 !!rev/ 4.631e+18 -0.770 1.055e+05 / !low / 1.9816e+33 -4.7600e+00 2.4440e+03 / !troe / 7.8300e-01 7.4000e+01 2.9400e+03 6.9600e+03 / !troe fall-off reaction !h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ !!ref:gri 2.11 lp limit decreased by 30% and hp limit decreased by a factor of 50% !ch3+h(+m)<=>ch4(+m) 6.35e+15 -0.63 3.830e+02 !low / 1.7339e+33 -4.7600e+00 2.4440e+03 / !troe / 7.8300e-01 7.4000e+01 2.9400e+03 6.9600e+03 / !troe fall-off reaction !h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ !ref:GRI !very sensitive in rich methane flames, maybe slightly too fast !ch3+h(+m)<=>ch4(+m) 1.270e+16 -0.630 383.00 !ref:HPL reduced by 50% ch3+h(+m)<=>ch4(+m) 6.350e+15 -0.630 383.00 low / 2.477e+33 -4.760 2440.00 / troe / 0.7830 74.00 2941.00 6964.0 / h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ !ref:Baulch, D.L.; et al.,J. Phys. Chem. Ref. Data (2005) ch4+h<=>ch3+h2 6.140e+05 2.500 9.587e+03 !ref:curran, fit to NIST database ch4+oh<=>ch3+h2o 5.830e+04 2.600 2.190e+03 !ref:GRI 3.0 ch4+o<=>ch3+oh 1.020e+09 1.500 8.600e+03 !ref:J. Aguilera-Iparraguirre et al. J Phys Chem A (2008) 112(30): 7047-7054. ch4+ho2<=>ch3+h2o2 1.130e+01 3.740 2.101e+04 !ref:GRI 3.0 ch4+ch2<=>ch3+ch3 2.460e+06 2.000 8.270e+03 !ch3+oh<=>ch2o+h2 8.000e+09 0.500 -1.755e+03 !!ref:GRI 3.0. reduced by 30% !ch3+oh<=>ch2(s)+h2o 4.508e+17 -1.340 1.417e+03 !!ref:GRI 3.0 !ch3+oh<=>ch2(s)+h2o 6.440E+17 -1.340 1.417e+03 !!ref:GRI 3.0 !ch3o+h<=>ch3+oh 1.500e+12 0.500 -1.100e+02 !ch2oh+h<=>ch3+oh 1.650e+11 0.650 -2.840e+02 !ch3+oh<=>ch2+h2o 5.600e+07 1.600 5.420e+03 !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(+m)<=>ch2(s)+h2o(+m) 3.76E+14 -0.63327 -493.15597 !high / 7.98E-04 4.096 -1241.875/ !troe / 2.122E+00 837.667 2326.05 4.432E+03 / !ref:wkm. H&L P limits increased by a factor of 3 to match CH4 flames ch3+oh(+m)<=>ch2(s)+h2o(+m) 1.128E+15 -0.63327 -493.15597 high/ 2.394E-03 4.096 -1241.875/ troe/ 2.122E+00 837.667 2326.05 4.432E+03/ ch3+oh(+m)<=>ch2o+h2(+m) 282320.078 1.46878 -3270.56495 high / 5.88E-14 6.721 -3022.227 / troe / 1.671E+00 434.782 2934.21 3.919E+03 / ch3+oh(+m)<=>ch2oh+h(+m) 6.58E+09 0.996 3191.122 high / 5.86E-06 5.009 1886.4578 / troe / 1.349E+00 612.150 2296.27 4.411E+03 / !!ref:increased by factor of 2 to improve agreement with HP Ch4 flamespeed !ch3+oh(+m)<=>ch2oh+h(+m) 1.316E+10 0.996 3191.122 !high/ 1.172E-05 5.009 1886.4578/ !troe/ 1.349E+00 612.150 2296.27 4.411E+03/ ch3+oh(+m)<=>h+ch3o(+m) 1.20E+09 1.014 11947.831 high / 1.78E-46 18.59 -27.41384 / troe / 2.897E+00 1873.279 3323.16 3.675E+03 / ch3+oh(+m)<=>hcoh+h2(+m) 6.39E+08 0.82548 -3097.9636 high / 3.00E-11 6.225 -3125.551 / troe / 2.386E+00 806.021 2201.70 4.440E+03 / !ref:marinov 1996 hcoh+oh<=>hco+h2o 2.00e+13 0.0 0.0 !marinov 1996 64 hcoh+h<=>ch2o+h 2.00e+14 0.0 0.0 !marinov 1996 65 hcoh+o<=>co2+h+h 5.00e+13 0.0 0.0 !marinov 1996 66 hcoh+o<=>co+oh+h 3.00e+13 0.0 0.0 !marinov 1996 67 hcoh+o2<=>co2+h+oh 5.00e+12 0.0 0.0 !(e) 68 hcoh+o2<=>co2+h2o 3.00e+13 0.0 0.0 !(e) 69 !ref: jasper/klippenstein proc combust inst 32 (2009) 279–286 ch3+ho2<=>ch3o+oh 1.000e+12 0.269 -6.875e+02 ch3+ho2<=>ch4+o2 1.160e+05 2.230 -3.022e+03 !ref:Harding and Klippenstein 2B04, 30th Symp 2004. ch3+o<=>ch2o+h 5.540e+13 0.050 -1.360e+02 !ref:N. K. Srinivasan et al.,J. Phys. Chem. A 109, 7902-7914 (2005) ch3+o2<=>ch3o+o 7.546e+12 0.000 2.832e+04 !ref: personal communication, Steve Klippenstein ch3+o2<=>ch2o+oh 2.641e+00 3.283 8.105e+03 !ref:R.X. Fernandes et al.,J Phys. Chem. A, (2006) 110:4442-4449. ch3+o2(+m)<=>ch3o2(+m) 7.812e+09 0.900 0.000e+00 !rev/ 5.655e+15 -0.313 3.333e+04 / low / 6.8500e+24 -3.0000e+00 0.0000e+00 / troe / 6.0000e-01 1.0000e+03 7.0000e+01 1.7000e+03 / !troe fall-off reaction !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) ch3o2+ch2o<=>ch3o2h+hco 1.990e+12 0.000 1.166e+04 !wkm 01/11/10 !ch4+ch3o2<=>ch3+ch3o2h 1.810e+11 0.000 1.848e+04 !ref:new fit from HJC ch4+ch3o2<=>ch3+ch3o2h 6.400e-01 3.770 1.781e+04 !ref:tsang, jpc ref. data, 16:471 (1987) ch3oh+ch3o2<=>ch2oh+ch3o2h 1.810e+12 0.000 1.371e+04 !ref:Keiffer, M. et al.,J. Chem. Soc. Faraday Trans. 2: 84, 505 (1988) !ch3o2+ch3<=>ch3o+ch3o 5.080e+12 0.000 -1.411e+03 !ref:decreased by a factor of 2 ch3o2+ch3<=>ch3o+ch3o 2.540e+12 0.000 -1.411e+03 !ref: Lightfoot,P.D. etal., Atmos. Environ. Part A: 26, 1805-1961 (1992) ch3o2+ho2<=>ch3o2h+o2 2.470e+11 0.000 -1.570e+03 !ref:Lightfoot et al. J. Chem. Soc. Fara Trans. 1991, 87(19), 3213--3220. ch3o2+ch3o2=>ch2o+ch3oh+o2 3.110e+14 -1.610 -1.051e+03 ch3o2+ch3o2=>o2+ch3o+ch3o 1.400e+16 -1.610 1.860e+03 ch3o2+h<=>ch3o+oh 9.600e+13 0.000 0.000e+00 ch3o2+o<=>ch3o+o2 3.600e+13 0.000 0.000e+00 ch3o2+oh<=>ch3oh+o2 6.000e+13 0.000 0.000e+00 ch3o2h<=>ch3o+oh 6.310e+14 0.000 4.230e+04 !!ref:miller, j.a. and bowman, c.t., !!ref:mechanism and modeling of nitrogen chemistry in combustion, wss/ci, autumn 1988. !ch2(s)<=>ch2 1.000e+13 0.000 0.000e+00 !wkm 24/11/2010 !!ref:GRI 3.0 !ch2(s)+n2<=>ch2+n2 1.500e+13 0.000 600.00 !ch2(s)+ar<=>ch2+ar 9.000e+12 0.000 600.00 !!ref:gri 3.0 !ch2(s)+ch4<=>ch3+ch3 1.600e+13 0.000 -5.700e+02 !ch2(s)+o2=>co+oh+h 7.000e+13 0.000 0.000e+00 !ch2(s)+h2<=>ch3+h 7.000e+13 0.000 0.000e+00 !ch2(s)+h<=>ch2+h 3.000e+13 0.000 0.000e+00 !ch2(s)+h<=>ch+h2 3.000e+13 0.000 0.000e+00 !ch2(s)+o=>co+h+h 3.000e+13 0.000 0.000e+00 !ch2(s)+oh<=>ch2o+h 3.000e+13 0.000 0.000e+00 !!ref:Marinov estimate !ch2(s)+co2<=>ch2o+co 3.000e+12 0.000 0.000e+00 !ref:GRI ch2(s)+n2<=>ch2+n2 1.500e+13 0.000 600.00 !gri ch2(s)+ar<=>ch2+ar 9.000e+12 0.000 600.00 !gri ch2(s)+h<=>ch+h2 3.000e+13 0.000 0.00 !gri ch2(s)+o<=>co+h2 1.500e+13 0.000 0.00 !gri ch2(s)+o<=>hco+h 1.500e+13 0.000 0.00 !gri ch2(s)+oh<=>ch2o+h 3.000e+13 0.000 0.00 !gri ch2(s)+h2<=>ch3+h 7.000e+13 0.000 0.00 !gri !ch2(s)+o2=>h+oh+co 2.800e+13 0.000 0.00 !gri ch2(s)+o2<=>ch2+o2 1.500e+13 0.000 600.00 !gri !ch2(s)+o2<=>co+h2o 1.200e+13 0.000 0.00 !gri ch2(s)+h2o<=>ch2+h2o 3.000e+13 0.000 0.00 !gri ch2(s)+co<=>ch2+co 9.000e+12 0.000 0.00 !gri ch2(s)+co2<=>ch2+co2 7.000e+12 0.000 0.00 !gri ch2(s)+co2<=>ch2o+co 1.400e+13 0.000 0.00 !gri !ref:laskin et al. ijck 32 589-614 2000 ch2+h(+m)<=>ch3(+m) 2.500e+16 -0.800 0.000e+00 low / 3.2000e+27 -3.1400e+00 1.2300e+03 / troe / 6.8000e-01 7.8000e+01 1.9950e+03 5.5900e+03 / !troe fall-off reaction h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ !ref:gri 3.0 !ch2+o2<=>ch2o+o 2.400e+12 0.000 1.500e+03 !ch2+o2=>co2+h+h 5.800e+12 0.000 1.500e+03 !ch2+o2=>co+oh+h 5.000e+12 0.000 1.500e+03 !wkm 06/09/10 !ch2+o2<=>hco+oh 1.060e+13 0.000 1500.00 !ch2+o2=>co2+h+h 2.640e+12 0.000 1500.00 !ref:SJK Personal Communication ch2+o2<=>ch2o+o 1.26e+06 2.4202 1604.0 !ch2+o2<=>co2+h+h 2.05e+09 0.9929 -269.4 ch2+o2<=>co2+h2 2.05e+09 0.9929 -269.4 ch2+o=>co+h+h 5.000e+13 0.000 0.000e+00 ch2+h<=>ch+h2 1.000e+18 -1.560 0.000e+00 dup ch2+oh<=>ch+h2o 1.130e+07 2.000 3.000e+03 ch+o2<=>hco+o 3.300e+13 0.000 0.000e+00 !ref:glarborg, miller, and kee, western states section, san antonio (1985) c+oh<=>co+h 5.000e+13 0.000 0.000e+00 c+o2<=>co+o 5.000e+13 0.000 0.000e+00 !ch+h<=>c+h2 5.000e+13 0.000 0.000e+00 !ref: GRI ch+h<=>c+h2 1.100e+14 0.000 0.00 !gri !ref:messing et al.,j. chem. phys. 74, 3874 (1981) ch+o<=>co+h 5.700e+13 0.000 0.000e+00 !ref:glarborg, miller, and kee, western states section, san antonio (1985) ch+oh<=>hco+h 3.000e+13 0.000 0.000e+00 !ref:mayer, s. w. et al., eleventh international symposium on combustion ch2+h<=>ch+h2 2.700e+11 0.670 2.570e+04 dup !ref:Smith et al., GRI Mech version 2.11 ch+h2o<=>h+ch2o 1.713e+13 0.000 -7.550e+02 !ref:1/2 of berman, fleming, harvey and lin, 19th symp. comb. p. 73, 1982 ch+co2<=>hco+co 1.700e+12 0.000 6.850e+02 !wkm 22/02/2010 !ch3+ch3(+m)<=>c2h6(+m) 9.214e+16 -1.170 6.358e+02 !!rev/ 1.904e+25 -2.604 9.168e+04 / !low / 1.1350e+36 -5.2460e+00 1.7050e+03 / !roe / 4.0500e-01 1.1200e+03 6.9600e+01 1.0000e+10 / !troe fall-off reaction !h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ !wkm 01/11/10 !!ref:Oehschlaeger et al., Proc Comb Inst 30 (2005) 1119-1127 !c2h6(+m)<=>ch3+ch3(+m) 1.88e+50 -9.72 1.073e+05 !low/3.72e+65 -13.14 1.016e+05/ !troe/0.39 100 1900 6000/ !h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ !ref:wang et al., jpc a 107:11414 (2003) ch3+ch3(+m)<=>c2h6(+m) 2.277e+15 -0.69 1.7486e+02 low/8.054e+31 -3.75 9.816e+02/ troe/0.0 570.0 0.0 1.e+30/ h2o/5/ co/2/ co2/3/ !!ref:wang et al., jpc a 107:11414 (2003) HPL*1.5 !ch3+ch3(+m)<=>c2h6(+m) 3.4155e+15 -0.69 1.7486e+02 !low/8.054e+31 -3.75 9.816e+02/ !troe/0.0 570.0 1.0e+30 1.e+30/ !h2o/5/ co/2/ co2/3/ !ref:GRI 3.0 c2h5+h(+m)<=>c2h6(+m) 5.210e+17 -0.990 1.580e+03 !rev/ 2.254e+21 -1.396 1.029e+05 / low / 1.9900e+41 -7.0800e+00 6.6850e+03 / troe / 8.4200e-01 1.2500e+02 2.2190e+03 6.8820e+03 / !troe fall-off reaction h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ c2h6+h<=>c2h5+h2 1.150e+08 1.900 7.530e+03 !ref: *Miyoshi,A. et al., Chem. Phys. Lett. 204, 241-247 (1993) c2h6+o<=>c2h5+oh 3.550e+06 2.400 5.830e+03 !ref:curran, fit to NIST database c2h6+oh<=>c2h5+h2o 1.480e+07 1.900 9.500e+02 !ref:baulch et al., j. phys. chem. ref data, 21:411 (1992) c2h6+o2<=>c2h5+ho2 6.030e+13 0.000 5.187e+04 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h6+ch3<=>c2h5+ch4 5.480e-01 4.000 8.280e+03 !ref:J. Aguilera-Iparraguirre et al. J Phys Chem A (2008) 112(30): 7047-7054. !!ref:x2.0 !c2h6+ho2<=>c2h5+h2o2 6.920e+01 3.610 1.692e+04 !Returned to original value c2h6+ho2<=>c2h5+h2o2 3.460e+01 3.610 1.692e+04 !ref:Carstensen and Dean Proc Combust Inst 30 (2005) 995–1003 c2h6+ch3o2<=>c2h5+ch3o2h 1.940e+01 3.640 1.710e+04 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h6+ch3o<=>c2h5+ch3oh 2.410e+11 0.000 7.090e+03 c2h6+ch<=>c2h5+ch2 1.100e+14 0.000 -2.600e+02 !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+14 0.000 0.000e+00 !wkm 22/02/2010 !c2h4+h(+m)<=>c2h5(+m) 1.081e+12 0.454 1.822e+03 !!rev/ 1.946e+12 0.334 3.731e+04 / !low / 1.2000e+42 -7.6200e+00 6.9700e+03 / !troe / 9.7500e-01 2.1000e+02 9.8400e+02 4.3740e+03 / !troe fall-off reaction !h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ !wkm 24/06/10 !!ref:miller klippenstein pccp 2004, 6, 1192-1202 !!ref:lp limit*0.33 !c2h4+h(+m)<=>c2h5(+m) 1.367e+09 1.463 1355.00 !low / 6.689e+38 -6.642 5769.00 / !troe / -0.569 299.0 9147.0 -152.40 / !h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ !!ref: feng, 1993; saxena and williams, work in progress !c2h5(+m)<=>c2h4+h(+m) 1.110e+10 1.037 36768.64 ! low / 3.990e+33 -4.990 40000.00 / ! troe/ 0.168 1203.00 0.00 / !h2/2.00/ h2o/6.00/ ch4/2.00/ co/1.50/ co2/2.00/ ar/ .70/ !ref:wkm 19/01/10 new fit c2h4+h(+m)<=>c2h5(+m) 5.27E+09 1.183 1272.7 low / 2.027E+40 -6.642E+00 5.769E+03 / troe / 9.76E-01 9.99E+09 3.84E+02 3.29E+09 / h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ !Henry. Ref for this? !ref: h2+ch3o2<=>h+ch3o2h 1.500e+14 0.000 2.603e+04 h2+c2h5o2<=>h+c2h5o2h 1.500e+14 0.000 2.603e+04 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h4+c2h4<=>c2h5+c2h3 4.820e+14 0.000 7.153e+04 !ref:Zhu, R.S. et al.,J. Chem. Phys. 120:6566:6573 (2004) ch3+c2h5<=>ch4+c2h4 1.180e+04 2.450 -2.921e+03 !wkm 22/02/2010 !c2h5+h<=>ch3+ch3 9.690e+13 0.000 2.200e+02 !rev/ 2.029e+09 1.028 1.051e+04 / !wkm 24/06/10 !wkm 19/01/2011 !!ref:GRI 1.2 !ch3+ch3<=>h+c2h5 4.990e+12 0.10 1.060e+04 !ref:stewart et al c&f 1989 ch3+ch3(+m)<=>c2h5+h(+m) 4.989e12 0.099 1.06e4 high/3.802e-7 4.838 7.710e3/ sri/1.641 4334 2725/ !ref:Curran: fit to Pratt/Wood 84 and Pratt/Veldman 76 c2h5+h<=>c2h4+h2 2.000e+12 0.000 0.000e+00 !ref:GRI 3.0 c2h5+o<=>ch3cho+h 1.100e+14 0.000 0.000e+00 !ref:Curran. Based on ch3+ho2 = products c2h5+ho2<=>c2h5o+oh 1.100e+13 0.000 0.000e+00 !ref:Curran. Based on ch3+ho2 = products ch3o2+c2h5<=>ch3o+c2h5o 8.000e+12 0.000 -1.000e+03 !HENRY complete ref? !ref: Hartmann et al. 1990 c2h5o+o2<=>ch3cho+ho2 4.280e+10 0.000 1.097e+03 !ref: Curran estimate ch3+ch2o<=>c2h5o 3.000e+11 0.000 6.336e+03 !ch3cho+h<=>c2h5o 8.000e+12 0.000 6.400e+03 !ref:Harding J. Phys. Chem., Vol. 114, No. 2, 2010 ch3cho+h<=>c2h5o 4.61E+07 1.71 7.09E+03 !!ref:De Sain et al., J. Phys. Chem. A. 2003 107:4415-4427. !!ref:NB: ALL CHEMISTRY AT 10 ATM !c2h5+o2<=>c2h5o2 2.876e+56 -13.820 1.462e+04 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h5o2+ch2o<=>c2h5o2h+hco 1.990e+12 0.000 1.166e+04 !ref:based on ch4 + ch3o2 ch4+c2h5o2<=>ch3+c2h5o2h 1.810e+11 0.000 1.848e+04 !ref:tsang, jpc ref. data, 16:471 (1987) ch3oh+c2h5o2<=>ch2oh+c2h5o2h 1.810e+12 0.000 1.371e+04 c2h5o2+ho2<=>c2h5o2h+o2 1.750e+10 0.000 -3.275e+03 !ref:Carstensen and Dean Proc Combust Inst 30 (2005) 995–1003 c2h6+c2h5o2<=>c2h5+c2h5o2h 8.600e+00 3.760 1.720e+04 c2h5o2h<=>c2h5o+oh 6.310e+14 0.000 4.230e+04 !!ref:De Sain et al., J. Phys. Chem. A. 2003 107:4415-4427. !!ref:NB: ALL CHEMISTRY AT 10 ATM !c2h5+o2<=>c2h4o2h 1.814e+45 -11.500 1.460e+04 !wkm 24/06/10 !!ref:x0.5 !c2h5+o2<=>c2h4+ho2 3.780e+14 -1.010 4.749e+03 !original value !c2h5+o2<=>c2h4+ho2 7.560e+14 -1.010 4.749e+03 !dup !c2h5+o2<=>c2h4+ho2 4.000e-01 3.880 1.362e+04 !dup !c2h5+o2<=>c2h4o1-2+oh 1.626e+11 -0.310 6.150e+03 !c2h5+o2<=>ch3cho+oh 8.265e+02 2.410 5.285e+03 !c2h4o2h<=>c2h5o2 1.203e+36 -8.130 2.702e+04 !c2h5o2<=>ch3cho+oh 2.520e+41 -10.200 4.371e+04 !c2h5o2<=>c2h4+ho2 1.815e+38 -8.450 3.789e+04 !c2h5o2<=>c2h4o1-2+oh 4.000e+43 -10.460 4.558e+04 !c2h4o2h<=>c2h4o1-2+oh 8.848e+30 -6.080 2.066e+04 !c2h4o2h<=>c2h4+ho2 3.980e+34 -7.250 2.325e+04 !c2h4o2h<=>ch3cho+oh 1.188e+34 -9.020 2.921e+04 !!ref:De Sain et al., J. Phys. Chem. A. 2003 107:4415-4427. c2h5+o2<=>c2h5o2 3.398E+53 -13.90 9.279E+03 PLOG / 0.04 3.398E+53 -13.90 9.279E+03 / PLOG / 1.00 9.362E+59 -15.28 1.424E+04 / PLOG / 10.00 1.262E+60 -14.91 1.624E+04 / c2h5+o2<=>c2h4o2h 2.103E+34 -9.01 5.444E+03 PLOG / 0.04 2.103E+34 -9.01 5.444E+03 / PLOG / 1.00 4.884E+33 -8.31 7.710E+03 / PLOG / 10.00 1.705E+45 -11.49 1.459E+04 / c2h5+o2<=>c2h4+ho2 2.094E+09 0.49 -3.914E+02 DUP PLOG / 0.04 2.094E+09 0.49 -3.914E+02 / PLOG / 1.00 1.843E+07 1.13 -7.206E+02 / PLOG / 10.00 7.561E+14 -1.01 4.749E+03 / c2h5+o2<=>c2h4+ho2 6.609E+00 3.51 1.416E+04 DUP c2h5+o2<=>c2h4o1-2+oh 1.303E+03 1.93 -5.027E+02 PLOG / 0.04 1.303E+03 1.93 -5.027E+02 / PLOG / 1.00 2.438E+02 2.18 -6.249E+01 / PLOG / 10.00 4.621E+09 0.15 5.409E+03 / c2h5+o2<=>ch3cho+oh 4.908E-06 4.76 2.543E+02 PLOG / 0.04 4.908E-06 4.76 2.543E+02 / PLOG / 1.00 6.803E-02 3.57 2.643E+03 / PLOG / 10.00 8.265E+02 2.41 5.285E+03 / c2h4o2h<=>c2h5o2 2.653E-16 6.96 2.396E+03 PLOG / 0.04 2.653E-16 6.96 2.396E+03 / PLOG / 1.00 1.064E+41 -10.10 2.603E+04 / PLOG / 10.00 1.203E+36 -8.13 2.702E+04 / c2h5o2<=>ch3cho+oh 1.237E+35 -9.42 3.636E+04 PLOG / 0.04 1.237E+35 -9.42 3.636E+04 / PLOG / 1.00 1.687E+36 -9.22 3.870E+04 / PLOG / 10.00 2.520E+41 -10.20 4.371E+04 / c2h5o2<=>c2h4+ho2 1.782E+32 -7.10 3.284E+04 PLOG / 0.04 1.782E+32 -7.10 3.284E+04 / PLOG / 1.00 2.701E+37 -8.47 3.584E+04 / PLOG / 10.00 1.980E+38 -8.46 3.790E+04 / c2h5o2<=>c2h4o1-2+oh 5.778E+45 -11.90 4.112E+03 PLOG / 0.04 5.778E+45 -11.90 4.112E+03 / PLOG / 1.00 1.916E+43 -10.75 4.240E+04 / PLOG / 10.00 3.965E+43 -10.46 4.558E+04 / c2h4o2h<=>c2h4o1-2+oh 8.959E+38 -9.40 2.066E+04 PLOG / 0.04 8.959E+38 -9.40 2.066E+04 / PLOG / 1.00 1.224E+37 -8.32 2.146E+04 / PLOG / 10.00 8.848E+30 -6.08 2.066E+04 / c2h4o2h<=>c2h4+ho2 3.918E+40 -10.20 2.225E+04 PLOG / 0.04 3.918E+40 -10.20 2.225E+04 / PLOG / 1.00 6.825E+40 -9.61 2.384E+04 / PLOG / 10.00 3.980E+34 -7.25 2.325E+04 / c2h4o2h<=>ch3cho+oh 5.819E+26 -7.97 2.086E+04 PLOG / 0.04 5.819E+26 -7.97 2.086E+04 / PLOG / 1.00 5.520E+34 -9.88 2.623E+04 / PLOG / 10.00 1.188E+34 -9.02 2.921E+04 / !HENRY full ref? !ref:Lifshitz et al. 1983 c2h4o1-2<=>ch3+hco 3.630e+13 0.000 5.720e+04 !ref:curran, fit to NIST database c2h4o1-2<=>ch3cho 7.407e+12 0.000 5.380e+04 !rev/ 9.013e+10 0.207 8.080e+04 / !ref:baldwin et al., j. chem. soc. faraday trans. 1, 80, 435 (1984) c2h4o1-2+oh<=>c2h3o1-2+h2o 1.780e+13 0.000 3.610e+03 !rev/ 1.347e+10 0.693 2.474e+04 / c2h4o1-2+h<=>c2h3o1-2+h2 8.000e+13 0.000 9.680e+03 !rev/ 5.710e+09 0.799 1.592e+04 / !ref:analogy with ethene c2h4o1-2+ho2<=>c2h3o1-2+h2o2 1.130e+13 0.000 3.043e+04 !rev/ 4.666e+11 0.104 2.067e+04 / c2h4o1-2+ch3o2<=>c2h3o1-2+ch3o2h 1.130e+13 0.000 3.043e+04 !rev/ 9.078e+12 -0.341 1.907e+04 / c2h4o1-2+c2h5o2<=>c2h3o1-2+c2h5o2h 1.130e+13 0.000 3.043e+04 !rev/ 9.093e+12 -0.341 1.908e+04 / !ref:baldwin et al., j. chem. soc. faraday trans. 1, 80, 435 (1984) c2h4o1-2+ch3<=>c2h3o1-2+ch4 1.070e+12 0.000 1.183e+04 !rev/ 6.967e+10 0.353 1.961e+04 / c2h4o1-2+ch3o<=>c2h3o1-2+ch3oh 1.200e+11 0.000 6.750e+03 !rev/ 1.839e+08 0.586 1.322e+04 / c2h3o1-2<=>ch3co 8.500e+14 0.000 1.400e+04 !rev/ 1.002e+14 0.041 4.871e+04 / c2h3o1-2<=>ch2cho 1.000e+14 0.000 1.400e+04 !rev/ 1.245e+15 -0.375 4.401e+04 / !!ref:Curran estimate !ch3+hco<=>ch3cho 1.750e+13 0.000 0.000e+00 !ref:Sivaramakrishnan J. Phys. Chem. A, Vol 114, No. 2, 2010 ch3cho(+m)<=>ch3+hco(+m) 2.45E+22 -1.74 86355.02 low / 1.02976E+59 -11.3 95912.49 / troe /0.00249 718.11861 6.08949 3780.01844 / ch3cho(+m)<=>ch4+co(+m) 2.72E+21 -1.74 86355.02 low / 1.14418E+58 -11.3 95912.49 / troe /0.00249 718.11861 6.08949 3780.01844 / !!ref: Gupte et al.,Proc Combust Inst 31 (2007) 167–174 !ch3cho+h<=>ch3co+h2 2.370e+13 0.000 3.642e+03 !ref:Harding J. Phys. Chem., Vol. 114, No. 2, 2010 ch3cho+h<=>ch3co+h2 1.31E+05 2.58 1.22E+03 ch3cho+h<=>ch2cho+h2 2.72E+03 3.1 5.21E+03 !ref:curran, fit to NIST database ch3cho+o<=>ch3co+oh 5.940e+12 0.000 1.868e+03 !ref:Juan Li's PhD thesis ch3cho+oh<=>ch3co+h2o 3.370e+12 0.000 -6.190e+02 !ref:baulch et al., j. phys. chem. ref data, 21:411 (1992) ch3cho+o2<=>ch3co+ho2 3.010e+13 0.000 3.915e+04 !ref: Gupte et al.,Proc Combust Inst 31 (2007) 167–174 ch3cho+ch3<=>ch3co+ch4 7.080e-04 4.580 1.966e+03 !ref:baulch et al., j. phys. chem. ref data, 21:411 (1992) ch3cho+ho2<=>ch3co+h2o2 3.010e+12 0.000 1.192e+04 !ref:baulch et al., j. phys. chem. ref data, 21:411 (1992) ch3o2+ch3cho<=>ch3o2h+ch3co 3.010e+12 0.000 1.192e+04 ch3cho+ch3co3<=>ch3co+ch3co3h 3.010e+12 0.000 1.192e+04 !HENRY full ref? !ref:Taylor et al. 1996 ch3cho+oh<=>ch3+hocho 3.000e+15 -1.076 0.000e+00 ch3cho+oh<=>ch2cho+h2o 1.720e+05 2.400 8.150e+02 !wkm 01/07/10 !ref:J. Phys. Chem. A 2006, 110, 5772-5781 ch3co(+m)<=>ch3+co(+m) 1.07E+12 6.30E-01 1.69E+04 low / 5.65E+18 -9.70E-01 1.46E+04 / troe / 6.29E-01 8.73E+09 5.52E+00 7.60E+07 / !!ref:Marinov !ch3co(+m)<=>ch3+co(+m) 3.000e+12 0.000 1.672e+04 !low / 1.2000e+15 0.0000e+00 1.2518e+04 / !lindemann fall-off reaction !HENRY Ref for these? !ref: ch3co+h<=>ch2co+h2 2.000e+13 0.000 0.000e+00 ch3co+o<=>ch2co+oh 2.000e+13 0.000 0.000e+00 ch3co+ch3<=>ch2co+ch4 5.000e+13 0.000 0.000e+00 !HENRY ref? !ref: ch3co+o2<=>ch3co3 1.200e+11 0.000 -1.100e+03 ch3co3+ho2<=>ch3co3h+o2 1.750e+10 0.000 -3.275e+03 h2o2+ch3co3<=>ho2+ch3co3h 2.410e+12 0.000 9.936e+03 ch4+ch3co3<=>ch3+ch3co3h 1.810e+11 0.000 1.848e+04 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) !ref:analogy to ch3o2+ch2o ch2o+ch3co3<=>hco+ch3co3h 1.990e+12 0.000 1.166e+04 !ref: analogy to c2h6+ho2 c2h6+ch3co3<=>c2h5+ch3co3h 1.700e+13 0.000 2.046e+04 !HENRY full ref? !ref:Sahetchian et al. 1992 ch3co3h<=>ch3co2+oh 5.010e+14 0.000 4.015e+04 !ref:analogy to ch3co=ch3+co ch3co2+m<=>ch3+co2+m 4.400e+15 0.000 1.050e+04 !wkm 01/07/10 !ref:J. Phys. Chem. A 2006, 110, 5772-5781 ch2cho(+m)<=>ch2co+h(+m) 1.43E+15 -1.50E-01 4.56E+04 !low / 3.00E+29 -3.8 43423.898 / !wkm 05/07/10 !ref:lpl times 2 low / 6.00E+29 -3.8 43423.898 / troe / 9.85E-01 3.93E+02 9.80E+09 5.00E+09 / !ref:J. Phys. Chem. A 2006, 110, 5772-5781 ch2cho(+m)<=>ch3+co(+m) 2.93E+12 2.90E-01 4.03E+04 low / 9.52E+33 -5.07E+00 4.13E+04 / troe / 7.13E-17 1.15E+03 4.99E+09 1.79E+09 / !ch2cho<=>ch2co+h 1.43E+15 -0.15 45605.624 !PLOG / 0.01 2.39E+25 -4.8 43423.898/ !PLOG / 0.025 2.48E+27 -5.23 44304.139/ !PLOG / 0.1 2.37E+30 -5.86 46114.296/ !PLOG / 1.0 1.32E+34 -6.57 49454.443/ !PLOG / 10.0 3.46E+36 -6.92 52979.381/ !PLOG / 100.0 1.18E+36 -6.48 55171.042/ !ch2cho<=>ch3+co 2.93E+12 0.29 40326.165 !PLOG / 0.01 1.16E+30 -6.07 41331.587/ !PLOG / 0.025 1.54E+31 -6.27 42478.086/ !PLOG / 0.1 6.37E+32 -6.57 44282.282/ !PLOG / 1.0 6.51E+34 -6.87 47191.25/ !PLOG / 10. 2.15E+35 -6.76 49547.832/ !PLOG / 100.0 2.23E+33 -5.97 50447.943/ !wkm 19/04/2010 !!ref:J. Lee and J.W. Bozzelli, IJCK 35:20-44 2003 !ch2co+h<=>ch2cho 8.88E+08 1.53 6730.0 !ch2cho<=>ch2co+h 4.071e+15 -0.342 5.060e+04 !rev/ 5.000e+13 0.000 1.230e+04 / !!ref:J. Lee, and J.W. Bozzelli. J. Phys. Chem. A, 2003, 107 (19), 3778-3791 !ch2cho+o2=>ch2o+co+oh 8.950e+13 -0.600 1.012e+04 !ref:J. Lee, and J.W. Bozzelli. J. Phys. Chem. A, 2003, 107 (19), 3778-3791 ch2cho+o2<=>o2ch2cho 1.58e77 -21.9 1.935e4 PLOG / 0.01 1.58e77 -21.9 1.935e4 / PLOG / 0.1 3.88e69 -18.84 1.924e4 / PLOG / 1.0 7.8e59 -15.4 1.765e4 / PLOG / 10.0 3.05e50 -12.2 1.563e4 / ch2cho+o2<=>ch2co+ho2 1.88e+5 2.37 2.373e4 PLOG / 0.01 1.88e+5 2.37 2.373e4 / PLOG / 0.1 1.88e5 2.37 2.737e4 / PLOG / 1.0 2.51e5 2.33 2.38e4 / PLOG / 10.0 7.05e7 1.63 2.529e4 / ch2cho+o2<=>ch2o+co+oh 2.680E+17 -1.840 6.530E+03 PLOG / 0.01 2.680E+17 -1.840 6.530E+03 / PLOG / 0.10 1.520E+20 -2.580 8.980E+03 / PLOG / 1.0 1.650E+19 -2.220 1.034E+04 / PLOG / 10.0 8.953E+13 -0.600 1.012E+04 / ch2cho+o2<=>ho2ch2co 3.64e65 -21.87 1.902e4 PLOG / 0.01 3.64e65 -21.87 1.902e4 / PLOG / 0.10 3.64e58 -19.0 1.909e4 / PLOG / 1.0 6.65e48 -15.55 1.746e4 / PLOG / 10.0 4.8e38 -12.14 1.496e4 / o2ch2cho<=>ho2ch2co 8.27e30 -6.65 2.450e4 PLOG / 0.01 8.27e30 -6.65 2.450e4 / PLOG / 0.1 1.73e26 -4.99 2.376e4 / PLOG / 1.0 9.03e19 -2.92 2.217e4 / PLOG / 10.0 1.43e16 -1.67 2.121e4 / o2ch2cho<=>ch2co+ho2 2.05e40 -13.31 5.215e4 PLOG / 0.01 2.05e40 -13.31 5.215e4 / PLOG / 0.1 5.72e45 -14.0 5.22e4 / PLOG / 1.0 4.16e55 -15.76 5.508e4 / PLOG / 10.0 1.12e61 -16.04 6.001e4 / ho2ch2co<=>co+ch2o+oh 2.36e17 -2.95 8.1e3 PLOG / 0.01 2.36e17 -2.95 8.1e3 / PLOG / 0.1 2.38e18 -2.95 8.1e3 / PLOG / 1.0 2.51e19 -2.95 8.11e3 / PLOG / 10.0 4.16e20 -3.02 8.24e3 / ho2ch2co<=>ch2co+ho2 1.12e7 -3.76 2.168e4 PLOG / 0.01 1.12e7 -3.76 2.168e4 / PLOG / 0.1 1.1e8 -3.76 2.168e4 / PLOG / 1.0 9.2e8 -3.73 2.163e4 / PLOG / 10.0 2.09e9 -3.55 2.122e4 / !HENRY This is not the correct number from wang's btadiene paper?? !ref:laskin et al. ijck 32 589-614 2000 ch2+co(+m)<=>ch2co(+m) 8.100e+11 0.000 0.000e+00 low / 2.6900e+33 -5.1100e+00 7.0950e+03 / troe / 5.9070e-01 2.7500e+02 1.2260e+03 5.1850e+03 / !troe fall-off reaction h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ !ref:J. Phys. Chem. A 2006, 110, 5772-5781 !ref:defined in the reverse from SJK, P dependence from CHEMDIS !ch2co+h<=>ch3co 2.3e08 1.610 2627 ch3co(+m)<=>ch2co+h(+m) 9.41300E+07 1.91660E+00 4.49872E+04 low / 1.51600E+51 -1.02700E+01 5.53900E+04 / troe / 6.008840E-01 8.103411E+09 6.676688E+02 5.000000E+09 / !!ref:increased by factor of two to improve agreement with Colket's data !ch2co+h<=>ch3+co 1.554E+09 1.45 2779.813 !x2 !!ref:J. Phys. Chem. A 2006, 110, 5772-5781 !ch2co+h<=>ch3+co 7.768E+08 1.45 2779.813 !!ref:glarborg !ch2co+h<=>hcco+h2 3.0e07 2.000 10000.0 ! ras/gla08b gla/mil98/jam est !ch+ch2o<=>ch2co+h 9.5e13 0.000 -517.0 ! gla/mil98 cec92 !ch2co+o<=>co2+ch2 1.8e12 0.000 1350.0 ! gla/mil98 was/sat83 !ch2co+o<=>hcco+oh 2.0e07 2.000 10000.0 ! ras/gla08b gla/mil98/jam est !ch2co+oh<=>ch2oh+co 1.0e12 0.000 -1013.0 ! ras/gla08b cec05,gru/wag94 !ch2co+oh<=>ch3+co2 6.7e11 0.000 -1013.0 ! ras/gla08b cec05,gru/wag94 !ch2co+oh<=>hcco+h2o 1.0e07 2.000 3000.0 ! gla/mil98 jam est !ch2co+ch2(s)<=>c2h4+co 1.6e14 0.0 0.0 ! hac/wag89 !wkm 19/04/2010 !!ref:warnatz, j., unpublished !ch2co+h<=>ch3+co 1.100e+13 0.000 3.400e+03 !HENRY ref for this reaction?? !!ref: !ch2co+h<=>hcco+h2 2.000e+14 0.000 8.000e+03 !ref:wkm (see comments at beginning of file 15/09/2011 ch2co+h<=>hcco+h2 1.40068E15 -0.17131 8783.15059 ch2co+h<=>ch3+co 7.70374E+13 -0.17131 4183.15059 !ref:Curran estimate ch2co+o<=>ch2+co2 1.750e+12 0.000 1.350e+03 !HENRY ref for this reaction?? !ref: ch2co+o<=>hcco+oh 1.000e+13 0.000 8.000e+03 ch2co+oh<=>hcco+h2o 1.000e+13 0.000 2.000e+03 !ref:Brown et al. Chem. Phys. Lett. 1989, 161, 491. ch2co+oh<=>ch2oh+co 2.000e+12 0.000 -1.010e+03 !ref:WKM calculation, chemically activated, appears pressure independant ch2co+ch3<=>c2h5+co 4.769E+04 2.31199 9.468e3 ch2(s)+ch2co<=>c2h4+co 1.600e+14 0.000 0.000e+00 !rev/ 3.750e+14 0.217 1.034e+05 / hcco+oh=>h2+co+co 1.000e+14 0.000 0.000e+00 !h+hcco<=>ch2(s)+co 1.100e+13 0.000 0.000e+00 hcco+o=>h+co+co 8.000e+13 0.000 0.000e+00 !ref:GRI hcco+h<=>ch2(s)+co 1.000e+14 0.000 0.00 !gri !HENRY full ref? !!ref:Hidaka !hcco+o2=>oh+co+co 4.200e+10 0.000 8.500e+02 !wkm 22/07/10 !from alzueta !wkm 29/09/10 !corrected mistake, previously the oh+co+co channel was dominant !hcco+o2=>oh+co+co 4.30E+06 1.7 1.00E+03 !hcco+o2=>co2+co+h 3.87E+07 1.7 1.00E+03 !wkm 01/10/10 !ref:klippenstein 2002 hcco+o2=>oh+co+co 1.91E+11 -0.02 1.02E+03 hcco+o2=>co2+co+h 4.78E+12 -0.142 1.15E+03 !!ref:GRI !hcco+o2<=>oh+2co 1.600e+12 0.000 854.00 !gri !wkm 22/04/2010 !hcco+m<=>ch+co+m 6.500e+15 0.000 5.882e+04 !rev/ 1.391e+11 1.033 -1.372e+04 / !ref:Fulle, D.; Hippler, H.; Striebel, F. !ref:J. Chem. Phys. 108: 6709-6716 1998 ch+co+m<=>hcco+m 7.57e22 -1.9 0.0 !wkm 19/04/2010 !ref:REG 2.11 ch+ch2o<=>h+ch2co 9.460e+13 0.000 -5.150e+02 ch+hcco<=>co+c2h2 5.000e+13 0.000 0.000e+00 !ref:GRI 3.0 c2h3+h(+m)<=>c2h4(+m) 6.080e+12 0.270 2.800e+02 low / 1.4000e+30 -3.8600e+00 3.3200e+03 / troe / 7.8200e-01 2.0750e+02 2.6630e+03 6.0950e+03 / !troe fall-off reaction h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ !c2h4(+m)<=>c2h2+h2(+m) 8.000e+12 0.440 8.877e+04 !low / 7.0000e+50 -9.3100e+00 9.9860e+04 / !troe / 7.3450e-01 1.8000e+02 1.0350e+03 5.4170e+03 / !troe fall-off reaction !h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ !ref:GRI c2h4(+m)<=>h2+h2cc(+m) 8.000e+12 0.440 88770.00 !gri### low / 7.000e+50 -9.310 99860.00 / troe / 0.7345 180.0 1035.00 5417.0 / h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ !ref:Knyazev,V.D. et al.,J. Phys. Chem. 100, 11346-1135 (1996) c2h4+h<=>c2h3+h2 5.070e+07 1.930 1.295e+04 !wkm 05/07/10 !ref:baulch et al. !ref:journal of physical and chemical reference data: !ref:34, 3, 757-1397 2005 !ref:making branching ratio 50:50 !c2h4+o<=>ch3+hco 8.564e+06 1.880 1.830e+02 !wkm 19/04/2010 !c2h4+o<=>ch2cho+h 4.986e+06 1.880 1.830e+02 c2h4+o<=>ch3+hco 6.775e+06 1.880 1.830e+02 c2h4+o<=>ch2cho+h 6.775e+06 1.880 1.830e+02 !ref:j. phys. chem 109 2005 7489-7499 (Peeters) !c2h4+o<=>ch3+hco 4.24e+08 1.35221 909.81377 !c2h4+o<=>ch2cho+h 8.45e+09 0.87259 1159.13837 !c2h4+o<=>ch2o+ch2 152973.6907 2.37e+00 993.69008 !c2h4+o<=>ch3co+h 3359.81646 2.6186 18.33456 !c2h4+o<=>ch2co+h2 3359.81646 2.6186 18.33456 !HENRY?? !!ref:proposed updates !wkm 27/07/2010 !ref: from stanford !c2h4+oh<=>c2h3+h2o 1.800e+06 2.000 2.500e+03 c2h4+oh<=>c2h3+h2o 2.23e+4 2.745 2.2155e+3 !ref:SJK, j phys chem 110 2006 6960-6970 !c2h4+oh<=>c2h3+h2o 1.31E-01 4.2 -860.371 c2h4+oh<=>ch3+ch2o 5.35E+00 2.92 -1732.664 PLOG / 0.01 5.35E+00 2.92 -1732.664 / PLOG / 0.025 3.19E+01 2.71 -1172.33 / PLOG / 0.1 5.55E+02 2.36 -180.817 / PLOG / 1.00 1.78E+05 1.68 2060.519 / PLOG / 10.00 2.37E+09 0.56 6006.701 / PLOG / 100.00 2.76E+13 -0.5 11455.055 / c2h4+oh<=>ch3cho+h 2.37E-07 5.3 -2050.584 PLOG / 0.01 2.37E-07 5.3 -2050.584 / PLOG / 0.025 8.73E-05 4.57 -617.957 / PLOG / 0.1 4.03E-01 3.54 1881.689 / PLOG / 1.00 2.38E-02 3.91 1722.729 / PLOG / 10.00 8.25E+08 1.01 10507.256 / PLOG / 100.00 6.80E+09 0.81 13867.273 / c2h4+oh<=>c2h3oh+h 1.04E+04 2.6 4121.038 PLOG / 0.01 1.04E+04 2.6 4121.038 / PLOG / 0.025 1.07E+04 2.6 4128.986 / PLOG / 0.1 1.52E+04 2.56 4238.271 / PLOG / 1.00 3.19E+05 2.19 5255.615 / PLOG / 10.00 1.94E+08 1.43 7828.78 / PLOG / 100.00 8.55E+10 0.75 11490.821 / c2h4+oh<=>pc2h4oh 1.74E+43 -10.46086 7698.72927 PLOG / 0.01 1.74E+43 -10.46086 7698.72927 / PLOG / 0.025 3.25E+37 -8.62888 5214.65591 / PLOG / 0.1 1.84E+35 -7.75006 4908.85935 / PLOG / 1.00 2.56E+36 -7.75206 6946.10961 / PLOG / 10.00 3.70E+33 -6.57294 7605.89462 / PLOG / 100.00 1.12E+26 -4.10119 5756.95429 / !ref:ethenol chemistry from Curran/yasunaga !c2h3oh<=>c2h3+oh 6.899e+21 -1.564 1.107e+05 !c2h3oh<=>ch2cho+h 3.643e+15 -0.397 9.539e+04 !c2h3oh<=>ch3cho 1.0e+13 0.0 5.50e+04 !assume c2h3oh+o2<=>ch2cho+ho2 5.310e+11 0.210 3.983e+04 !c2h3oh+h<=>ch2cho+h2 9.810e+02 3.370 3.537e+03 c2h3oh+o<=>ch2cho+oh 1.875e+06 1.900 -8.600e+02 c2h3oh+oh<=>ch2cho+h2o 3.330e+09 1.100 5.405e+02 c2h3oh+ch3<=>ch2cho+ch4 2.030e-08 5.900 1.052e+03 !c2h3oh+ho2<=>ch2cho+h2o2 3.400e+03 2.500 8.922e+03 c2h3oh+ch3o2<=>ch2cho+ch3o2h 3.400e+03 2.500 8.922e+03 !ref:Enol + h Rao |J. Phys. Chem. A 2011, 115, 1602-1608, !ref:Except for sc2h4oh channel kept WKM calculation c2h3oh+h<=>ch2cho+h2 1.48E+03 3.077 7.22E+03 c2h3oh+h<=>c2h2oh+h2 2.47E+07 2.03 1.52E+04 c2h3oh+h<=>pc2h4oh 3.01E+08 1.577 3.67E+03 !ref:da Silva Bozzelli Chemical Physics Letters 483 (2009) 25-29 c2h3oh+ho2<=>ch3cho+ho2 1.49E+05 1.67 6.81E+03 !ref:Ju-Xiang Shao Theor Chem Acc (2011) 128:341-348 !ref:changed products from ch3+hco c2h3oh<=>ch3cho 7.42E+46 -10.56 6.742E+04 PLOG / 0.1 7.42E+46 -10.56 6.72E+04 / PLOG / 1.0 4.42E+42 -9.09 67069.198 / PLOG / 100.0 2.90E+27 -4.35 61612.896 / !sb 06/10/2011 !testing additional channels ! reactions of ethenol ! Unimolecular decomposition of ethenol c2h3oh<=>c2h3+oh 6.899e+21 -1.564 1.107e+05 rev/ 2.410e+13 0.000 0.000e+00 / c2h3oh<=>ch2cho+h 3.643e+15 -0.397 9.539e+04 rev/ 2.400e+13 0.000 1.251e+04 / !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h4+ch3<=>c2h3+ch4 6.620e+00 3.700 9.500e+03 !ref:wkm 19/04/2010 !c2h4+o2<=>c2h3+ho2 4.000e+13 0.000 5.820e+04 !rev/ 6.626e+10 0.158 -4.249e+03 / !ref:taken from san diego mech !ref: marinov, 1995 !ref:check effect!!!!! c2h4+o2<=>c2h3+ho2 4.220e+13 0.000 57623.09 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h4+ch3o<=>c2h3+ch3oh 1.200e+11 0.000 6.750e+03 !ref:wkm 22/04/2010 !c2h4+ch3o2<=>c2h3+ch3o2h 2.230e+12 0.000 1.719e+04 !rev/ 7.929e+12 -0.634 -8.167e+03 / !ref:from bill pitz's suggestion c2h4+ch3o2<=>c2h3+ch3o2h 8.59 3.754 27132.0 !ref:wkm 22/04/2010 !c2h4+c2h5o2<=>c2h3+c2h5o2h 2.230e+12 0.000 1.719e+04 !rev/ 7.943e+12 -0.634 -8.163e+03 / !ref:from bill pitz's suggestion c2h4+c2h5o2<=>c2h3+c2h5o2h 8.59 3.754 27132.0 !ref:baulch et al., j. phys. chem. ref data, 21:411 (1992) c2h4+ch3co3<=>c2h3+ch3co3h 1.130e+13 0.000 3.043e+04 !wkm 19/04/2010 !ref:Pitz estimate c2h4+ch3o2<=>c2h4o1-2+ch3o 2.820e+12 0.000 1.711e+04 c2h4+c2h5o2<=>c2h4o1-2+c2h5o 2.820e+12 0.000 1.711e+04 !wkm 24/06/10 !sb 01/06/2010 !decreased by a factor of two !c2h4+ho2<=>c2h4o1-2+oh 1.115e+12 0.000 1.719e+04 !wkm 24/11/2010 !ref:baulch and cobos reduced by a factor of 4 c2h4+ho2<=>c2h4o1-2+oh 5.575e+11 0.000 1.719e+04 !HENRY ref? !!ref: !c2h4+ho2<=>c2h4o1-2+oh 2.230e+12 0.000 1.719e+04 !ref:butler, fleming, goss, lin, acs symp. ser. 134 (1980). ch+ch4<=>c2h4+h 6.000e+13 0.000 0.000e+00 !ref:Marinov estimate. ch2(s)+ch3<=>c2h4+h 2.000e+13 0.000 0.000e+00 !wkm 22/02/2010 !c2h3(+m)<=>c2h2+h(+m) 3.860e+08 1.620 3.705e+04 !!rev/ 9.444e+08 1.597 2.728e+03 / !low / 2.5650e+27 -3.4000e+00 3.5799e+04 / !troe / 1.9816e+00 5.3837e+03 4.2932e+00 -7.9500e-02 / !troe fall-off reaction !h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ !!ref:miller klippenstein pccp 2004, 6, 1192-1202 !c2h2+h(+m)<=>c2h3(+m) 1.71e+10 1.266 2709.0 !low / 1.05e+8 -4.664 3780.0 / !troe / 0.76 1e30 1e-30 / !h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ !wkm 04/10/10 !corrected mistake !ref:miller klippenstein pccp 2004, 6, 1192-1202 c2h2+h(+m)<=>c2h3(+m) 1.71e+10 1.266 2709.0 low / 6.346e31 -4.664 3780.0 / troe / 0.76 1e30 1e-30 / h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ !wkm 22/02/2010 !c2h3+o2<=>c2h2+ho2 5.190e+15 -1.200 3.310e+03 !rev/ 2.661e+16 -1.295 1.786e+04 / !c2h3+o2<=>ch2o+hco 8.500e+28 -5.312 6.500e+03 !rev/ 3.994e+27 -4.883 9.345e+04 / !c2h3+o2<=>ch2cho+o 5.500e+14 -0.611 5.260e+03 !rev/ 3.000e+18 -1.386 1.630e+04 / !!ref:These values were chosen to optimise performance, large uncertainty remains !c2h3+o2<=>c2h2+ho2 5.190e+15 -1.200 3.310e+03 !c2h3+o2<=>ch2o+hco 8.500e+28 -5.312 6.500e+03 !c2h3+o2<=>ch2cho+o 5.500e+14 -0.611 5.260e+03 !bozzelli chemdis paper !zeitschrift fόr physikalische chemie, 214, 11, 153321568 (2000) !10atm !c2h3+o2<=>c2h2+ho2 21.80438 2.95744 -3064.45853 !c2h3+o2<=>ch2o+hco 1.71e+18 -1.84916 3179.6894 !c2h3+o2<=>ch2cho+o 1.13e+11 0.36 42.0 !sb 04/02/2011 !ref:N.M Marinov et al., Combust. Flame 114 (1998) 192-213 !ref:Adopting Klippenstein's products for one of the channels, !ref:to combat over-production of c2h2 in ethylene JSR c2h3+o2<=>ch2o+hco 1.70E+29 -5.312 6503.11 c2h3+o2<=>ch2cho+o 7.00E+14 -0.611 5262.43 !c2h3+o2<=>c2h2+ho2 5.19E+15 -1.26 3312.62 c2h3+o2=>h+co+ch2o 5.19E+15 -1.26 3312.62 !wkm 19/04/2010 !!ref:N.M Marinov et al., Combust. Flame 114 (1998) 192-213 !c2h3+o2<=>ch2o+hco 1.70E+29 -5.312 6503.11 !c2h3+o2<=>ch2cho+o 7.00E+14 -0.611 5262.43 !c2h3+o2<=>c2h2+ho2 5.19E+15 -1.26 3312.62 !wkm 01/11/10 !!ref:personal communication steve klippenstein !c2h3+o2<=>hco+ch2o 9.33e13 -0.653 268.7 !c2h3+o2<=>h+co+ch2o 2.19e14 -0.653 268.7 !c2h3+o2<=>ch2cho+o 7.52e8 0.965 -137.4 !HENRY ref? !ref: ch3+c2h3<=>ch4+c2h2 3.920e+11 0.000 0.000e+00 !!ref:wkm 22/02/2010 !c2h3+h<=>c2h2+h2 9.640e+13 0.000 0.000e+00 !rev/ 9.427e+13 0.253 6.924e+04 / !!ref:from nist database. approximate average of available data !c2h3+h<=>c2h2+h2 3.0e+13 0.00 0.000e+00 !ref:86TSA/HAM !this might reduce all alkane flame speeds c2h3+h<=>c2h2+h2 9.0e+13 0.00 0.000e+00 !ref:USC estimate c2h3+h<=>h2cc+h2 6.0e+13 0.00 0.000e+00 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h3+oh<=>c2h2+h2o 3.011e+13 0.000 0.000e+00 !Nist database c2h3+c2h3<=>c2h2+c2h4 9.600e+11 0.00 0.0 !ref: GRI 3.0 c2h+h(+m)<=>c2h2(+m) 1.000e+17 0.000 0.000e+00 low / 3.7500e+33 -4.8000e+00 1.9000e+03 / troe / 6.4600e-01 1.3200e+02 1.3150e+03 5.5660e+03 / !troe fall-off reaction h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ !ref:99 Las/Wan c2h2(+m)<=>h2cc(+m) 8.000e+14 -0.520 50750.00 !99las/wan low / 2.450e+15 -0.640 49700.00 / h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ c2h2/2.5/ c2h4/2.5/ !removed as I do not think this should happen !c2h2+o2<=>hcco+oh 2.000e+08 1.500 3.010e+04 !removed as it is not important but has a very high reverse rate constant !o+c2h2<=>c2h+oh 4.600e+19 -1.400 2.895e+04 !!ref:curran, fit to NIST database !c2h2+o<=>ch2+co 8.200e+09 1.100 2.370e+03 !c2h2+o<=>hcco+h 5.300e+04 2.680 2.360e+03 !ref:Nguyen et al. j.phys.chem a 2006, 110, 6696-6706 c2h2+o<=>ch2+co 7.395E+08 1.28 2.472E+03 c2h2+o<=>hcco+h 2.958E+09 1.28 2.472E+03 !ref:SJK j. phys. chem a 2005, 109, 6045-6055 c2h2+oh<=>c2h+h2o 2.632E+06 2.14 1.706E+04 c2h2+oh<=>hccoh+h 2.800E+05 2.28 1.242E+04 PLOG / 0.01 2.800E+05 2.28 1.242E+04 / PLOG / 0.025 7.467E+05 2.16 1.255E+04 / PLOG / 0.1 1.776E+06 2.04 1.267E+04 / PLOG / 1.0 2.415E+06 2.00 1.271E+04 / PLOG / 10.0 3.210E+06 1.97 1.281E+04 / PLOG / 100.0 7.347E+06 1.89 1.360E+04 / c2h2+oh<=>ch2co+h 1.578E+03 2.56 -8.445E+02 PLOG / 0.01 1.578E+03 2.56 -8.445E+02 / PLOG / 0.025 1.518E+04 2.28 -2.921E+02 / PLOG / 0.1 3.017E+05 1.92 5.981E+02 / PLOG / 1.0 7.528E+06 1.55 2.106E+03 / PLOG / 10.0 5.101E+06 1.65 3.400E+03 / PLOG / 100.0 1.457E+04 2.45 4.477E+03 / c2h2+oh<=>ch3+co 4.757E+05 1.68 -3.298E+02 PLOG / 0.01 4.757E+05 1.68 -3.298E+02 / PLOG / 0.025 4.372E+06 1.40 2.265E+02 / PLOG / 0.1 7.648E+07 1.05 1.115E+03 / PLOG / 1.0 1.277E+09 0.73 2.579E+03 / PLOG / 10.0 4.312E+08 0.92 3.736E+03 / PLOG / 100.0 8.250E+05 1.77 4.697E+03 / c2h2+oh<=>c2h2oh 3.913E+32 -7.126 5.824E+03 PLOG / 0.01 3.913E+32 -7.126 5.824E+03 / PLOG / 0.025 1.067E+32 -6.847 5.508E+03 / PLOG / 0.1 1.646E+32 -6.717 5.822E+03 / PLOG / 1.0 1.387E+31 -6.087 6.348E+03 / PLOG / 10.0 2.892E+29 -5.288 7.055E+03 / PLOG / 100.0 1.367E+25 -3.754 6.543E+03 / !ref:GRI 3.0 and USC II !c2h2+o<=>ch2+co 4.080e+06 2.000 1900.00 !gri (0.2 branching ratio) !c2h2+o<=>hcco+h 1.632e+07 2.000 1900.00 !gri (0.8 branching ratio) !c2h2+oh<=>ch2co+h 2.180e-04 4.500 -1000.00 !gri !c2h2+oh<=>hccoh+h 5.040e+05 2.300 13500.00 !gri !c2h2+oh<=>c2h+h2o 3.370e+07 2.000 14000.00 !gri !c2h2+oh<=>ch3+co 4.830e-04 4.000 -2000.00 !gri c2h2+hco<=>c2h3+co 1.000e+07 2.000 6000.00 !estimated c2h2+ch2<=>c3h3+h 1.200e+13 0.000 6620.00 !88boh/tem; 86fra/bha c2h2+ch2(s)<=>c3h3+h 2.000e+13 0.000 0.00 !97wan/fre c2h2+hcco<=>c3h3+co 1.00e+11 0.000 3000.00 !89mil/bow; 83hom/wel h2cc+h<=>c2h2+h 1.000E+14 0.00 0.00 h2cc+oh<=>ch2co+h 2.000E+13 0.00 0.00 h2cc+o2<=>hco+hco 1.000E+13 0.00 0.00 !!ref: GRI 3.0 !c2h2+oh<=>c2h+h2o 3.370e+07 2.000 1.400e+04 !wkm 19/04/2010 !HENRY ref? !!ref: !c2h2+oh<=>ch2co+h 3.236e+13 0.000 1.200e+04 !!ref: GRI 3.0 !c2h2+oh<=>ch3+co 4.830e-04 4.000 -2.000e+03 !oh+c2h2<=>h+hccoh 5.040e+05 2.300 1.350e+04 !wkm 19/04/2010 !ref:GRI 2.11 h+hccoh<=>h+ch2co 1.000e+13 0.000 0.000e+00 !!ref: Fit to Juan Li's rate !c2h5oh(+m)<=>ch2oh+ch3(+m) 2.000e+23 -1.680 9.640e+04 !low / 3.1100e+85 -1.8840e+01 1.1310e+05 / !troe / 5.0000e-01 5.5000e+02 8.2500e+02 6.1000e+03 / !troe fall-off reaction !h2/2/ h2o/5/ co/2/ co2/3/ !!ref:marinov IJCK 31: 183–220, 1999 !c2h5oh(+m)<=>c2h5+oh(+m) 2.400e+23 -1.620 9.954e+04 !low / 5.1100e+85 -1.8800e+01 1.1877e+05 / !troe / 5.0000e-01 6.5000e+02 8.0000e+02 1.0000e+15 / !troe fall-off reaction !h2/2/ h2o/5/ co/2/ co2/3/ !!ref: Fit to Juan Li's rate !c2h5oh(+m)<=>c2h4+h2o(+m) 1.320e+05 2.520 6.066e+04 !low / 3.0900e+55 -1.0920e+01 6.2644e+04 / !troe / 8.9700e-01 1.0000e+10 1.0000e+00 5.0000e+09 / !troe fall-off reaction !h2o/5/ !!HENRY I couldn't find this ref? !!ref:Glaude,P.A. et al,Proc. combust. inst !c2h5oh(+m)<=>ch3cho+h2(+m) 7.240e+11 0.095 9.101e+04 !low / 4.4600e+87 -1.9420e+01 1.1558e+05 / !troe / 9.0000e-01 9.0000e+02 1.1000e+03 3.5000e+03 / !troe fall-off reaction !h2o/5/ !ref:sivaramakrishnan J. Phys. Chem. A, Vol. 114, No. 35, 2010 c2h5oh<=>c2h4+h2o 3.41E+59 -1.42E+01 83672.57 PLOG/0.001 3.41E+59 -1.42E+01 83672.57 / PLOG/0.01 2.62E+57 -1.33E+01 85262.17 / PLOG/0.1 1.65E+52 -1.15E+01 84745.55/ PLOG/1.0 5.23E+43 -8.90E+00 81506.74/ PLOG/10.0 4.59E+32 -5.60E+00 76062.36/ PLOG/100.0 3.84E+20 -2.06E+00 69465.52/ c2h5oh<=>ch3+ch2oh 1.20E+54 -1.29E+01 100005.71 PLOG/0.001 1.20E+54 -1.29E+01 100005.71 / PLOG/0.01 5.18E+59 -1.40E+01 99906.36 / PLOG/0.1 1.62E+66 -1.53E+01 105390.48/ PLOG/1.0 5.55E+64 -1.45E+01 106183.00/ PLOG/10.0 1.55E+58 -1.23E+01 105768.01/ PLOG/100.0 1.78E+47 -8.96E+00 101058.82/ c2h5oh<=>c2h5+oh 8.10E+46 -1.13E+01 111053.43 PLOG/0.001 8.10E+46 -1.13E+01 111053.43 / PLOG/0.01 1.86E+56 -1.35E+01 107238.39/ PLOG/0.1 4.65E+63 -1.50E+01 109622.79/ PLOG/1.0 4.46E+65 -1.49E+01 112344.98/ PLOG/10.0 2.79E+61 -1.34E+01 113080.17/ PLOG/100.0 6.17E+51 -1.03E+01 109940.71/ !HENRY ref? c2h5oh+o2<=>pc2h4oh+ho2 2.000e+13 0.000 5.280e+04 c2h5oh+o2<=>sc2h4oh+ho2 1.500e+13 0.000 5.015e+04 !!ref:san diego mech(Juan Li's thesis) !c2h5oh+oh<=>pc2h4oh+h2o 1.810e+11 0.400 7.170e+02 !!ref:A factor x 0.8 !c2h5oh+oh<=>sc2h4oh+h2o 5.560e+10 0.500 -3.800e+02 !c2h5oh+oh<=>c2h5o+h2o 1.500e+10 0.800 2.534e+03 !!ref:sivaramakrishnan J. Phys. Chem. A, Vol. 114, No. 35, 2010 !!ref:new fit for c2h4oh+oh, reduced branching ratio of sc2h4oh producing channel !c2h5oh+oh<=>sc2h4oh+h2o 1.07E+05 2.48 -1.46E+03 !c2h5oh+oh<=>pc2h4oh+h2o 2.31E+01 3.32 -2.32E+03 !c2h5oh+oh<=>c2h5o+h2o 5.81E-03 4.28 -3.56E+03 !c2h5oh+h<=>sc2h4oh+h2 5.22E+05 2.42 3.11E+03 !c2h5oh+h<=>pc2h4oh+h2 5.33E+05 2.55 7.69E+03 !c2h5oh+h<=>c2h5o+h2 5.81E-03 4.28 -3.56E+03 !!ref:Park, J. et al., J. Chem. Phys. 118, 9990-9996, 2003 !c2h5oh+h<=>pc2h4oh+h2 1.880e+03 3.200 7.150e+03 !c2h5oh+h<=>sc2h4oh+h2 1.790e+05 2.530 3.420e+03 !c2h5oh+h<=>c2h5o+h2 5.360e+04 2.530 4.405e+03 !Back to original numbers for abstraction by h and oh from c2h5oh !ref:sivaramakrishnan J. Phys. Chem. A, Vol. 114, No. 35, 2010 c2h5oh+h<=>sc2h4oh+h2 8.79E+04 2.68 2.91E+03 c2h5oh+h<=>pc2h4oh+h2 5.31E+04 2.81 7.49E+03 c2h5oh+h<=>c2h5o+h2 9.45E+02 3.14 8701.073 c2h5oh+oh<=>sc2h4oh+h2o 7.17E+04 2.54 -1533.964 c2h5oh+oh<=>pc2h4oh+h2o 5.70E+00 3.38 -2394.335 c2h5oh+oh<=>c2h5o+h2o 5.81E-03 4.28 -3.56E+03 !!HENRY ref?? !!ref: !c2h5oh+ho2<=>pc2h4oh+h2o2 2.379e+04 2.550 1.649e+04 !c2h5oh+ho2<=>sc2h4oh+h2o2 6.000e+12 0.000 1.600e+04 !c2h5oh+ho2<=>c2h5o+h2o2 2.500e+12 0.000 2.400e+04 !ref:Estimated from CW Zhou butanol+oh c2h5oh+ho2<=>sc2h4oh+h2o2 0.028 4.32 8.53E+03 c2h5oh+ho2<=>pc2h4oh+h2o2 0.00904 4.54 11967.8996 c2h5oh+ho2<=>c2h5o+h2o2 0.00562 4.12 1.74E+04 !ref:Anaolgy with c2h5oh+ho2 c2h5oh+ch3o2<=>pc2h4oh+ch3o2h 1.230e+04 2.550 1.575e+04 c2h5oh+ch3o2<=>sc2h4oh+ch3o2h 8.200e+03 2.550 1.075e+04 c2h5oh+ch3o2<=>c2h5o+ch3o2h 2.500e+12 0.000 2.400e+04 !ref:wu et al., J. Phys. Chem. A 2007, 111, 6693-6703 c2h5oh+o<=>pc2h4oh+oh 9.690e+02 3.230 4.658e+03 c2h5oh+o<=>sc2h4oh+oh 1.450e+05 2.470 8.760e+02 c2h5oh+o<=>c2h5o+oh 1.460e-03 4.730 1.727e+03 !HENRY Not sure if this is correct? !ref:Xu, Z.F. et al., J. Chem. Phys. 120,6593-6599, 2004 c2h5oh+ch3<=>pc2h4oh+ch4 3.300e+02 3.300 1.229e+04 c2h5oh+ch3<=>sc2h4oh+ch4 1.993e+01 3.370 7.634e+03 c2h5oh+ch3<=>c2h5o+ch4 2.035e+00 3.570 7.721e+03 !ref:1/2 of c4h10+c2h5 c2h5oh+c2h5<=>pc2h4oh+c2h6 5.000e+10 0.000 1.340e+04 !ref:estimate c2h5oh+c2h5<=>sc2h4oh+c2h6 5.000e+10 0.000 1.040e+04 !ref:curran, fit to NIST database !c2h4+oh<=>pc2h4oh 4.170e+20 -2.840 1.240e+03 !!ref:marinov IJCK 31: 183–220, 1999 !sc2h4oh+m<=>ch3cho+h+m 1.000e+14 0.000 2.500e+04 !!ref:WKM calculation !ch3cho+h<=>sc2h4oh 1.38E+09 1.345 9.53E+03 !Cancino ethanol paper, might be wrong. !sc2h4oh+m<=>ch3+ch2o+m 1.35E+38 -6.96 23800 !ref:WKM calculation. sc2h4oh<=>ch3cho+h 5.69E+52 -13.38 45049 PLOG / 1.00E-03 5.69E+52 -13.38 45049 / PLOG / 1.00E-02 3.29E+56 -14.12 48129 / PLOG / 1.00E-01 8.58E+57 -14.16 50743 / PLOG / 1.00E+00 5.36E+55 -13.15 51886 / PLOG / 1.00E+01 1.66E+48 -10.64 50297 / PLOG / 2.00E+01 8.26E+44 -9.59 49218 / PLOG / 5.00E+01 1.01E+40 -8.06 47439 / PLOG / 1.00E+02 1.10E+36 -6.84 45899 / sc2h4oh<=>c2h3oh+h 5.40E+46 -11.63 44323 PLOG / 1.00E-03 5.40E+46 -11.63 44323 / PLOG / 1.00E-02 1.21E+51 -12.55 47240 / PLOG / 1.00E-01 2.87E+54 -13.15 50702 / PLOG / 1.00E+00 3.79E+53 -12.51 52560 / PLOG / 1.00E+01 6.33E+46 -10.2 51441 / PLOG / 2.00E+01 3.87E+43 -9.17 50440 / PLOG / 5.00E+01 5.08E+38 -7.65 48713 / PLOG / 1.00E+02 5.12E+34 -6.41 47182 / sc2h4oh<=>c2h5o 5.48E+45 -11.63 44328 PLOG / 1.00E-03 5.48E+45 -11.63 44328 / PLOG / 1.00E-02 2.54E+49 -12.37 46445 / PLOG / 1.00E-01 1.65E+54 -13.4 50330 / PLOG / 1.00E+00 1.81E+55 -13.31 53132 / PLOG / 1.00E+01 4.58E+49 -11.32 52714 / PLOG / 2.00E+01 4.11E+46 -10.33 51834 / PLOG / 5.00E+01 6.68E+41 -8.83 50202 / PLOG / 1.00E+02 6.54E+37 -7.58 48697 / sc2h4oh<=>pc2h4oh 2.65E+36 -8.86 51019 PLOG / 1.00E-03 2.65E+36 -8.86 51019 / PLOG / 1.00E-02 3.56E+37 -8.89 51114 / PLOG / 1.00E-01 4.14E+39 -9.19 51912 / PLOG / 1.00E+00 5.82E+44 -10.34 55296 / PLOG / 1.00E+01 4.26E+48 -11.06 59458 / PLOG / 2.00E+01 8.84E+47 -10.74 59901 / PLOG / 5.00E+01 2.23E+45 -9.84 59604 / PLOG / 1.00E+02 1.70E+42 -8.83 58737 / !ref:based on c3h6oh+o2 reaction o2c2h4oh<=>pc2h4oh+o2 3.900e+16 -1.000 3.000e+04 !HENRY ref?? !ref: o2c2h4oh=>oh+ch2o+ch2o 3.125e+09 0.000 1.890e+04 !!ref:analogy to ch2oh + o2 !sc2h4oh+o2<=>ch3cho+ho2 3.810e+06 2.000 1.641e+03 !ref:da silva J. Phys. Chem. A 2009, 113, 8923-8933 sc2h4oh+o2<=>ch3cho+ho2 5.26E+17 -1.638 869 PLOG/0.01 5.26E+17 -1.637 838/ PLOG/0.1 5.26E+17 -1.637 838/ PLOG/1.0 5.28E+17 -1.638 839/ PLOG/10.0 1.54E+18 -1.771 1120/ PLOG/100.0 3.78E+20 -2.429 3090/ sc2h4oh+o2<=>c2h3oh+ho2 55.12E+02 2.495 -414 PLOG/0.01 5.12E+02 2.496 -414/ PLOG/0.1 5.33E+02 2.49 -402/ PLOG/1.0 7.62E+02 2.446 -296/ PLOG/10.0 8.92E+03 2.146 470/ PLOG/100.0 4.38E+05 1.699 2330/ !HENRY ref? Is this just estimated in the reverse !ref: ch3coch3(+m)<=>ch3co+ch3(+m) 7.108e+21 -1.570 8.468e+04 !rev/ 1.000e+13 0.000 3.000e+00 / low / 7.0130e+89 -2.0380e+01 1.0715e+05 / troe / 8.6300e-01 1.0000e+10 4.1640e+02 3.2900e+09 / !troe fall-off reaction !ref:estimate ch3coch3+oh<=>ch3coch2+h2o 1.250e+05 2.483 4.450e+02 !ref:Curran estimate ch3coch3+h<=>ch3coch2+h2 9.800e+05 2.430 5.160e+03 !ref:fit to data on NIST Standard Reference Database 17 -2Q98 ch3coch3+o<=>ch3coch2+oh 5.130e+11 0.211 4.890e+03 !HENRY ref? !ref: ch3coch3+ch3<=>ch3coch2+ch4 3.960e+11 0.000 9.784e+03 !ref:estimate ch3coch3+ch3o<=>ch3coch2+ch3oh 4.340e+11 0.000 6.460e+03 !ref:A-factor by analogy with c2h6 + o2 and Ea from DHrxn ch3coch3+o2<=>ch3coch2+ho2 6.030e+13 0.000 4.850e+04 !ref:analogy to ethane ch3coch3+ho2<=>ch3coch2+h2o2 1.700e+13 0.000 2.046e+04 ch3coch3+ch3o2<=>ch3coch2+ch3o2h 1.700e+13 0.000 2.046e+04 !wkm 22/04/2010 !the reverse parameters seem out of place !originally defined in the forward in HCT !define in reverse only, from pitz !ch3coch2<=>ch2co+ch3 1.000e+14 0.000 3.100e+04 !rev/ 1.000e+11 0.000 6.000e+03 / !ref:WJP: based on ch3+c2h4 addition, Curran IJCK 2006 ch2co+ch3<=>ch3coch2 1.76e4 2.48 6130.0 !HENRY ref?? !ref: ch3coch2+o2<=>ch3coch2o2 1.200e+11 0.000 -1.100e+03 !ref:westbrook estimate ch3coch3+ch3coch2o2<=>ch3coch2+c3ket21 1.000e+11 0.000 5.000e+03 ch2o+ch3coch2o2<=>hco+c3ket21 1.288e+11 0.000 9.000e+03 ho2+ch3coch2o2<=>c3ket21+o2 1.000e+12 0.000 0.000e+00 !wkm 22/02/2010 !c3ket21<=>ch3coch2o+oh 1.000e+16 0.000 4.300e+04 !rev/ 4.242e+08 1.740 -4.342e+03 / !ch3coch2o<=>ch3co+ch2o 3.732e+20 -2.176 1.726e+04 !rev/ 1.000e+11 0.000 1.190e+04 / !ref:estimate c2h3+hco<=>c2h3cho 1.810e+13 0.000 0.000e+00 !ref:based on ch3cho + h c2h3cho+h<=>c2h3co+h2 1.340e+13 0.000 3.300e+03 c2h3cho+o<=>c2h3co+oh 5.940e+12 0.000 1.868e+03 !HENRY full ref? !ref:Taylor et al. 1996 c2h3cho+oh<=>c2h3co+h2o 9.240e+06 1.500 -9.620e+02 c2h3cho+o2<=>c2h3co+ho2 1.005e+13 0.000 4.070e+04 !ref:Based on ch3cho+ho2 c2h3cho+ho2<=>c2h3co+h2o2 3.010e+12 0.000 1.192e+04 c2h3cho+ch3<=>c2h3co+ch4 2.608e+06 1.780 5.911e+03 !ref:analogy with acetaldehyde. c2h3cho+c2h3<=>c2h3co+c2h4 1.740e+12 0.000 8.440e+03 !ref:analogy with ch3cho + ch3o c2h3cho+ch3o<=>c2h3co+ch3oh 1.000e+12 0.000 3.300e+03 !ref:based on ch3cho + ho2 c2h3cho+ch3o2<=>c2h3co+ch3o2h 3.010e+12 0.000 1.192e+04 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h3+co<=>c2h3co 1.510e+11 0.000 4.810e+03 !HENRY ? !ref: c2h5+hco<=>c2h5cho 1.810e+13 0.000 0.000e+00 !ref:analogy with ch3cho + h c2h5cho+h<=>c2h5co+h2 4.000e+13 0.000 4.200e+03 !ref:analogy with ch3cho + o c2h5cho+o<=>c2h5co+oh 5.000e+12 0.000 1.790e+03 !ref:Estimate c2h5cho+oh<=>c2h5co+h2o 2.690e+10 0.760 -3.400e+02 !ref:fit to data on NIST Standard Reference Database 17 -2Q98 c2h5cho+ch3<=>c2h5co+ch4 2.608e+06 1.780 5.911e+03 !ref:analogy with ch3cho + ho2 c2h5cho+ho2<=>c2h5co+h2o2 2.800e+12 0.000 1.360e+04 !ref:!analogy with ch3cho + ch3o c2h5cho+ch3o<=>c2h5co+ch3oh 1.000e+12 0.000 3.300e+03 !ref:analogy with ch3cho + ho2 c2h5cho+ch3o2<=>c2h5co+ch3o2h 3.010e+12 0.000 1.192e+04 !ref:acetaldehyde analog c2h5cho+c2h5<=>c2h5co+c2h6 1.000e+12 0.000 8.000e+03 c2h5cho+c2h5o<=>c2h5co+c2h5oh 6.026e+11 0.000 3.300e+03 !ref:Based on ch3cho + ho2 c2h5cho+c2h5o2<=>c2h5co+c2h5o2h 3.010e+12 0.000 1.192e+04 !ref:Estimate c2h5cho+o2<=>c2h5co+ho2 1.005e+13 0.000 4.070e+04 !ref:Based on ch3cho + ho2 c2h5cho+ch3co3<=>c2h5co+ch3co3h 3.010e+12 0.000 1.192e+04 !ref:!Analogy with acetaldehyde c2h5cho+c2h3<=>c2h5co+c2h4 1.700e+12 0.000 8.440e+03 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h5+co<=>c2h5co 1.510e+11 0.000 4.810e+03 !wkm 01/11/10 !!ref:fit from zeynep seryinel (M=N2) !ch3och3(+m)<=>ch3+ch3o(+m) 7.250e+21 -0.940 8.025e+04 !low / 3.5000e+60 -1.1560e+01 1.0100e+05 / !troe / 1.8300e-01 1.3000e+00 1.3000e+04 6.7100e+09 / !troe fall-off reaction !ref:Cook et al. j. phys. chem a 2009, 113, 9974-9980 ch3och3(+m)<=>ch3+ch3o(+m) 4.38e+21 -1.57 8.389e+04 low / 7.5200e+15 0.0 4.279e+04 / troe / 0.454 1.0e-30 2.51e3 / !troe fall-off reaction !ref:Arif M, et al., J. PHYS. CHEM. A, 101, 13, 2436-2441 (1997). ch3och3+oh<=>ch3och2+h2o 6.324e+06 2.000 -6.517e+02 !ref:curran, fit to NIST database ch3och3+h<=>ch3och2+h2 7.721e+06 2.090 3.384e+03 !ref:Curran 08 NIST fit ch3och3+o<=>ch3och2+oh 7.750e+08 1.360 2.250e+03 !wkm 01/11/10 ch3och3+ho2<=>ch3och2+h2o2 1.680e+13 0.000 1.769e+04 !ch3och3+ch3o2<=>ch3och2+ch3o2h 1.680e+13 0.000 1.769e+04 !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 8.67e+02 3.01 1.209e+04 ch3och3+ch3o2<=>ch3och2+ch3o2h 3.120e+02 3.12 1.319e+04 !HENRY ref? !ref: ch3och3+ch3<=>ch3och2+ch4 1.445e-06 5.730 5.700e+03 ch3och3+o2<=>ch3och2+ho2 4.100e+13 0.000 4.491e+04 !ref:Estimate ch3och3+ch3o<=>ch3och2+ch3oh 6.020e+11 0.000 4.074e+03 !HENRY ref? !ref: ch3och3+ch3och2o2<=>ch3och2+ch3och2o2h 5.000e+12 0.000 1.769e+04 ch3och3+o2cho<=>ch3och2+ho2cho 4.425e+04 2.600 1.391e+04 ch3och3+ocho<=>ch3och2+hocho 1.000e+13 0.000 1.769e+04 ch3och2<=>ch2o+ch3 1.600e+13 0.000 2.550e+04 !ref:Estimate ch3och2+ch3o<=>ch3och3+ch2o 2.410e+13 0.000 0.000e+00 ch3och2+ch2o<=>ch3och3+hco 5.490e+03 2.800 5.862e+03 ch3och2+ch3cho<=>ch3och3+ch3co 1.260e+12 0.000 8.499e+03 ch3och2+o2<=>ch3och2o2 2.000e+12 0.000 0.000e+00 !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+12 0.000 1.166e+04 !ref:Estimate ch3och2o2+ch3cho<=>ch3och2o2h+ch3co 2.800e+12 0.000 1.360e+04 !ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o 2.210e+23 -4.500 0.000e+00 !not sure when this changes happened ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o 1.547E+23 -4.500 0.000e+00 ch3och2o+oh<=>ch3och2o2h 2.000e+13 0.000 0.000e+00 ch3o+ch2o<=>ch3och2o 1.000e+11 0.000 1.190e+04 ch3och2o+o2<=>ch3ocho+ho2 5.000e+10 0.000 5.000e+02 !HENRY alkoxy paper?? !ref: ch3ocho+h<=>ch3och2o 1.000e+13 0.000 7.838e+03 !wkm 01/11/10 !ref:Estimate Ea equals deltaH + RS + Eabs ch3och2o2<=>ch2och2o2h 6.000e+10 0.000 2.158e+04 !!ref:WKM TST calculation. Energies from an average of cbs-qb3, cbs-apno and g3 methods !!ref:unscaled freq from a tight b3lyp/6-311g(d,p) calculation. Hindered rotors treated. !ch3och2o2<=>ch2och2o2h 9.76E+06 1.25179 1.93E+04 !ref: Estimate Ea=deltaU + Eaddn. Ea reduced by 1 kcal ch2och2o2h=>oh+ch2o+ch2o 1.500e+13 0.000 1.976e+04 !ref:Estimate ch2och2o2h+o2<=>o2ch2och2o2h 7.000e+11 0.000 0.000e+00 !wkm 01/11/10 !HENRY ref?? !!ref: o2ch2och2o2h<=>ho2ch2ocho+oh 4.000e+10 0.000 1.858e+04 !based on above WKM calc. Afactor *0.66, Ea - 3kcal !o2ch2och2o2h<=>ho2ch2ocho+oh 6.44E+06 1.25179 1.63E+04 !wkm 22/04/2010 !ref: Ea increased by 1 kcal ho2ch2ocho<=>och2ocho+oh 2.000e+16 0.000 4.150e+04 !rev/ 1.183e+08 1.934 -3.952e+03 / !!ref:Pitz estimate !check effect !wkm 01/11/10 !och2ocho+oh<=>ho2ch2ocho 1.0e15 -0.8 0.0 !ref:wkm recommendation 8/9/2010 !och2ocho+oh<=>ho2ch2ocho 2.0e13 0.0 0.0 !ref:Estimate ch2o+ocho<=>och2ocho 1.250e+11 0.000 1.190e+04 och2ocho<=>hoch2oco 1.000e+11 0.000 1.400e+04 hoch2o+co<=>hoch2oco 1.500e+11 0.000 4.800e+03 ch2oh+co2<=>hoch2oco 1.500e+11 0.000 3.572e+04 !ref:Fisher, E.M. et al., Proc. Comb. Inst., Vol. 28, 2000. ch2ocho+h<=>ch3ocho 1.000e+14 0.000 0.000e+00 ch3oco+h<=>ch3ocho 1.000e+14 0.000 0.000e+00 !ref:Estimate ch3ocho(+m)<=>ch3oh+co(+m) 1.000e+14 0.000 6.250e+04 low / 6.1430e+60 -1.2070e+01 7.5400e+04 / troe / 7.8000e-01 8.2800e+09 4.3890e+02 6.7000e+08 / !troe fall-off reaction !ref:Fisher, E.M. et al., Proc. Comb. Inst., Vol. 28, 2000. ch3o+hco<=>ch3ocho 3.000e+13 0.000 0.000e+00 !wkm 22/04/2010 !ch3ocho<=>ch3+ocho 3.214e+17 -0.530 7.997e+04 !rev/ 1.000e+13 0.000 0.000e+00 / !ref:Estimate ch3+ocho<=>ch3ocho 1.000e+13 0.000 0.000e+00 ch3ocho+o2<=>ch3oco+ho2 1.000e+13 0.000 4.970e+04 ch3ocho+o2<=>ch2ocho+ho2 2.050e+13 0.000 5.200e+04 !ref:Anology to propane ch3ocho+oh<=>ch3oco+h2o 1.580e+07 1.800 9.340e+02 ch3ocho+oh<=>ch2ocho+h2o 5.270e+09 0.970 1.586e+03 !ref:Curran estimate Tsang '88 primary H !Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) ch3ocho+ho2<=>ch3oco+h2o2 4.820e+03 2.600 1.391e+04 !ref:Curran estimate Tsang '88 secondary H !Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) ch3ocho+ho2<=>ch2ocho+h2o2 2.380e+04 2.550 1.649e+04 !ref:Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) ch3ocho+o<=>ch3oco+oh 2.755e+05 2.450 2.830e+03 !HENRY full ref? !ref: fit to Cohen/Westberg '86 ch3ocho+o<=>ch2ocho+oh 9.800e+05 2.430 4.750e+03 !ref:1/2 Tsang's c3h8+h !ref:Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) ch3ocho+h<=>ch3oco+h2 6.500e+05 2.400 4.471e+03 ch3ocho+h<=>ch2ocho+h2 6.650e+05 2.540 6.756e+03 !ref:c3h8 + ch3 = ic3h7 + ch4 !ref:Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) ch3ocho+ch3<=>ch3oco+ch4 7.550e-01 3.460 5.481e+03 !ref:c3h8 + ch3 = nc3h7 + ch4 !ref:Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) ch3ocho+ch3<=>ch2ocho+ch4 4.520e-01 3.650 7.154e+03 !ref:Estimate ch3ocho+ch3o<=>ch3oco+ch3oh 5.480e+11 0.000 5.000e+03 ch3ocho+ch3o<=>ch2ocho+ch3oh 2.170e+11 0.000 6.458e+03 !ref:Anology with ho2 ch3ocho+ch3o2<=>ch3oco+ch3o2h 4.820e+03 2.600 1.391e+04 ch3ocho+ch3o2<=>ch2ocho+ch3o2h 2.380e+04 2.550 1.649e+04 !ref:c3h8 + hco !ref:Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) ch3ocho+hco<=>ch3oco+ch2o 5.400e+06 1.900 1.701e+04 ch3ocho+hco<=>ch2ocho+ch2o 1.025e+05 2.500 1.843e+04 !ref:Fisher, E.M. et al., Proc. Comb. Inst., Vol. 28, 2000. ch3oco<=>ch2ocho 1.629e+12 -0.180 4.067e+04 !HENRY full ref? !ref:Pierre Glaude's rates ch3+co2<=>ch3oco 4.760e+07 1.54 3.470e+04 ch3o+co<=>ch3oco 1.550e+06 2.02 5.730e+03 !ref: Curran estimate ch2o+hco<=>ch2ocho 1.500e+11 0.00 1.190e+04 !ref:Oehschlaeger et al., Proc Comb Inst 30 (2005) 1119-1127 c3h8(+m)<=>ch3+c2h5(+m) 1.290e+37 -5.840 9.738e+04 low / 5.6400e+74 -1.5740e+01 9.8714e+04 / troe / 3.1000e-01 5.0000e+01 3.0000e+03 9.0000e+03 / !troe fall-off reaction h2/2/ h2o/6/ ar/.7/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ he/.7/ !ref:Estimate nc3h7+h<=>c3h8 1.000e+14 0.000 0.000e+00 !ref:Estimate ic3h7+h<=>c3h8 1.000e+14 0.000 0.000e+00 !HENRY ref? !ref: c3h8+o2<=>ic3h7+ho2 2.000e+13 0.000 4.964e+04 c3h8+o2<=>nc3h7+ho2 6.000e+13 0.000 5.229e+04 h+c3h8<=>h2+ic3h7 1.300e+06 2.400 4.471e+03 h+c3h8<=>h2+nc3h7 3.490e+05 2.690 6.450e+03 c3h8+o<=>ic3h7+oh 5.490e+05 2.500 3.140e+03 c3h8+o<=>nc3h7+oh 3.710e+06 2.400 5.505e+03 c3h8+oh<=>nc3h7+h2o 1.054e+10 0.970 1.586e+03 c3h8+oh<=>ic3h7+h2o 4.670e+07 1.610 -3.500e+01 !ref:J. Aguilera-Iparraguirre et al. J Phys Chem A (2008) 112(30): 7047-7054. c3h8+ho2<=>ic3h7+h2o2 6.320e+01 3.370 1.372e+04 c3h8+ho2<=>nc3h7+h2o2 4.080e+01 3.590 1.716e+04 !ref:fit to Nist database ch3+c3h8<=>ch4+ic3h7 6.400e+04 2.170 7.520e+03 !ref:Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) ch3+c3h8<=>ch4+nc3h7 9.040e-01 3.650 7.154e+03 !ref:From hautman, d. j., santoro, r. j., dryer, f. l., !ref:and glassman, i., to be published. ic3h7+c3h8<=>nc3h7+c3h8 3.000e+10 0.000 1.290e+04 c2h3+c3h8<=>c2h4+ic3h7 1.000e+11 0.000 1.040e+04 c2h3+c3h8<=>c2h4+nc3h7 1.000e+11 0.000 1.040e+04 c2h5+c3h8<=>c2h6+ic3h7 1.000e+11 0.000 1.040e+04 c2h5+c3h8<=>c2h6+nc3h7 1.000e+11 0.000 1.040e+04 !ref:Dagaut et al., CST 71, 111(1990) c3h8+c3h5-a<=>nc3h7+c3h6 7.940e+11 0.000 2.050e+04 c3h8+c3h5-a<=>ic3h7+c3h6 7.940e+11 0.000 1.620e+04 !ref:Dryer estimate c3h8+ch3o<=>nc3h7+ch3oh 3.000e+11 0.000 7.000e+03 c3h8+ch3o<=>ic3h7+ch3oh 3.000e+11 0.000 7.000e+03 !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+00 3.970 1.828e+04 ch3o2+c3h8<=>ch3o2h+ic3h7 1.019e+01 3.580 1.481e+04 c2h5o2+c3h8<=>c2h5o2h+nc3h7 1.386e+00 3.970 1.828e+04 c2h5o2+c3h8<=>c2h5o2h+ic3h7 1.019e+01 3.580 1.481e+04 !ref:analogy to c2h6+ho2 nc3h7o2+c3h8<=>nc3h7o2h+nc3h7 1.700e+13 0.000 2.046e+04 !ref:walker, r. w., reaction kinetics, !ref:vol. 1, s. p. r. chemical society, 1975 nc3h7o2+c3h8<=>nc3h7o2h+ic3h7 2.000e+12 0.000 1.700e+04 !ref:analogy to c2h6+ho2 ic3h7o2+c3h8<=>ic3h7o2h+nc3h7 1.700e+13 0.000 2.046e+04 !ref:walker, r. w., reaction kinetics, !ref:vol. 1, s. p. r. chemical society, 1975 ic3h7o2+c3h8<=>ic3h7o2h+ic3h7 2.000e+12 0.000 1.700e+04 c3h8+ch3co3<=>ic3h7+ch3co3h 2.000e+12 0.000 1.700e+04 !ref:analogy to c2h6+ho2 c3h8+ch3co3<=>nc3h7+ch3co3h 1.700e+13 0.000 2.046e+04 c3h8+o2cho<=>nc3h7+ho2cho 5.520e+04 2.550 1.648e+04 c3h8+o2cho<=>ic3h7+ho2cho 1.475e+04 2.600 1.391e+04 !HENRY ref? !ref:Curran Inc. Int J Chem Kinet 38: 250–275, 2006 !h+c3h6<=>ic3h7 2.640e+13 0.000 2.160e+03 h+c3h6<=>ic3h7 4.240E+11 0.51 1.230E+03 !ic3h7 = h+c3h6 1.111E+12 0.48 3.676E+04 !rev / 4.240E+11 0.51 1.230E+03 / !HENRY I couldn't find this ref? !ref:Glaude,P.A. et al,Proc. combust. inst ic3h7+h<=>c2h5+ch3 2.000e+13 0.000 0.000e+00 !HENRY Why is this removed? ic3h7+o2<=>c3h6+ho2 4.500e-19 0.000 5.020e+03 !ref:Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) ic3h7+oh<=>c3h6+h2o 2.410e+13 0.000 0.000e+00 ic3h7+o<=>ch3coch3+h 4.818e+13 0.000 0.000e+00 ic3h7+o<=>ch3cho+ch3 4.818e+13 0.000 0.000e+00 !HENRY ref?? !ref:ref:Curran Inc. Int J Chem Kinet 38: 250–275, 2006 ch3+c2h4<=>nc3h7 1.760E+04 2.48 6.130E+03 h+c3h6<=>nc3h7 2.500E+11 0.51 2.620E+03 !nc3h7 = ch3+c2h4 9.247E+10 0.87 3.046E+04 !rev / 1.760E+04 2.48 6.130E+03 / !nc3h7 = h+c3h6 4.153E+12 0.17 3.561E+04 !rev / 2.500E+11 0.51 2.620E+03 / !nc3h7<=>ch3+c2h4 9.970e+40 -8.600 4.143e+04 !nc3h7<=>h+c3h6 8.780e+39 -8.100 4.658e+04 !HENRY Why is this removed? nc3h7+o2<=>c3h6+ho2 3.000e-19 0.000 3.000e+03 !ref:analogy with acetaldehyde c2h5cho+nc3h7<=>c2h5co+c3h8 1.700e+12 0.000 8.440e+03 c2h5cho+ic3h7<=>c2h5co+c3h8 1.700e+12 0.000 8.440e+03 c2h5cho+c3h5-a<=>c2h5co+c3h6 1.700e+12 0.000 8.440e+03 !ref:laskin et al. ijck 32 589-614 2000 c2h3+ch3(+m)<=>c3h6(+m) 2.500e+13 0.000 0.000e+00 !rev/ 1.000e+22 -1.501 1.027e+05 / low / 4.2700e+58 -1.1940e+01 9.7698e+03 / troe / 1.7500e-01 1.3406e+03 6.0000e+04 1.0140e+04 / !troe fall-off reaction !c3h6<=>c3h5-a+h 2.010e+61 -13.260 1.185e+05 !laskin et al. ijck 32 589-614 2000 c3h5-a+h(+m)<=>c3h6(+m) 2.00E+14 0.0 0.0 low / 1.33e+60 -12.00 5967.8 / troe / 0.020 1096.6 1096.6 6859.5 / h2/2/ h2o/6/ ch4/2/ co/1.5/ co2/2/ c2h6/3/ ar/0.7/ !HENRY ref? c3h6<=>c3h5-s+h 7.710e+69 -16.090 1.400e+05 c3h6<=>c3h5-t+h 5.620e+71 -16.580 1.393e+05 !ref:!From Koert et al. energy & fuels Vol 6: 485-493 1992 c3h6+o<=>c2h5+hco 1.580e+07 1.760 -1.216e+03 c3h6+o=>ch2co+ch3+h 2.500e+07 1.760 7.600e+01 !wkm 22/04/2010 !c3h6+o<=>ch3chco+h+h 2.500e+07 1.760 7.600e+01 !rev/ 0.000e+00 0.000 0.000e+00 / !forward only c3h6+o=>ch3chco+h+h 2.500e+07 1.760 7.600e+01 c3h6+o<=>c3h5-a+oh 5.240e+11 0.700 5.884e+03 c3h6+o<=>c3h5-s+oh 1.200e+11 0.700 8.959e+03 c3h6+o<=>c3h5-t+oh 6.030e+10 0.700 7.632e+03 !HENRY ref? Is this also from Koert et al. !ref:Updated based on Hanson's total rate c3h6+oh<=>c3h5-a+h2o 1.97E+06 2.2 5.40E+02 c3h6+oh<=>c3h5-s+h2o 2.110e+06 2.000 2.778e+03 c3h6+oh<=>c3h5-t+h2o 1.110e+06 2.000 1.451e+03 !ref:Scott and Walker C&F 129(4) 365--377 2002 c3h6+ho2<=>c3h5-a+h2o2 2.700e+04 2.500 1.234e+04 c3h6+ho2<=>c3h5-s+h2o2 1.800e+04 2.500 2.762e+04 c3h6+ho2<=>c3h5-t+h2o2 9.000e+03 2.500 2.359e+04 !ref:laskin et al ijck 32 589-614 2000 c3h6+h<=>c3h5-a+h2 1.730e+05 2.500 2.492e+03 c3h6+h<=>c3h5-s+h2 8.040e+05 2.500 1.228e+04 c3h6+h<=>c3h5-t+h2 4.050e+05 2.500 9.794e+03 !wkm12/10/2010 !HENRY Couldn't find this paper? !!ref:Wing Tsang 32nd symposium on Combustion !c3h6+h<=>c2h4+ch3 2.300e+13 0.000 2.547e+03 !ref:laskin et al ijck 32 589-614 2000 !ref:original:Tsang, W. J.Phys.Chem.Ref.Data 1991, 20, 221. c3h6+h<=>c2h4+ch3 8.80E+16 -1.05 6461.0 PLOG / 0.1 8.80E+16 -1.05 6461.0 / PLOG / 1.0 8.00E+21 -2.39 11180.0 / PLOG / 10.0 3.30E+24 -3.04 15610.0 / !c3h6+h = c2h4+ch3 8.80E+16 -1.05 6461.0 !91TSA RRKM 0.1 atm !c3h6+h = c2h4+ch3 8.00E+21 -2.39 11180.0 !91TSA RRKM 1 atm !c3h6+h<=>c2h4+ch3 3.30E+24 -3.04 15610.0 !91TSA RRKM 10 atm !HENRY ref? !ref: c3h6+o2<=>c3h5-a+ho2 4.000e+12 0.000 3.990e+04 c3h6+o2<=>c3h5-s+ho2 2.000e+12 0.000 6.290e+04 c3h6+o2<=>c3h5-t+ho2 1.400e+12 0.000 6.070e+04 !ref:Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) c3h6+ch3<=>c3h5-a+ch4 2.210e+00 3.500 5.675e+03 c3h6+ch3<=>c3h5-s+ch4 1.348e+00 3.500 1.285e+04 c3h6+ch3<=>c3h5-t+ch4 8.400e-01 3.500 1.166e+04 !ref:!allara, d. l. and shaw, r., j. phys. chem. ref. data 9, 523 (1980) c3h6+c2h5<=>c3h5-a+c2h6 1.000e+11 0.000 9.800e+03 !ref:analogy to c3h6+ho2 c3h6+ch3co3<=>c3h5-a+ch3co3h 3.240e+11 0.000 1.490e+04 c3h6+ch3o2<=>c3h5-a+ch3o2h 3.240e+11 0.000 1.490e+04 !HENRY ref? Why is reverse set? Thermo problems? !ref: c3h6+ho2<=>c3h6o1-2+oh 1.290e+12 0.000 1.490e+04 !rev/ 1.000e-10 0.000 0.000e+00 / !ref:Analogy to c3h6+ho2 c3h6+c2h5o2<=>c3h5-a+c2h5o2h 3.240e+11 0.000 1.490e+04 c3h6+nc3h7o2<=>c3h5-a+nc3h7o2h 3.240e+11 0.000 1.490e+04 c3h6+ic3h7o2<=>c3h5-a+ic3h7o2h 3.240e+11 0.000 1.490e+04 c3h6+oh<=>c3h6oh 9.930e+11 0.000 -9.600e+02 !ref:wilk, cernansky, pitz, and westbrook, C&F 1988. c3h6oh+o2<=>hoc3h6o2 1.200e+11 0.000 -1.100e+03 !HENRY ref? !ref: hoc3h6o2=>ch3cho+ch2o+oh 1.250e+10 0.000 1.890e+04 !!ref:Dagaut, P. et al., CST 71, 111(1990). !c3h5-a<=>c2h2+ch3 2.397e+48 -9.900 8.208e+04 !!ref:laskin et al. ijck 32 589-614 2000 !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c2h2+ch3<=>c3h5-a 8.20E+53 -13.32 33200.0 PLOG / 0.1 8.20E+53 -13.32 33200.0 / PLOG / 1.0 2.68E+53 -12.82 35730.0 / PLOG / 2.0 3.64E+52 -12.46 36127.0 / PLOG / 5.0 1.04E+51 -11.89 36476.0 / PLOG / 10.0 4.40E+49 -11.40 36700.0 / PLOG / 100.0 3.80E+44 -9.63 37600.0 / !!!!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !c2h2+ch3 = c3h5-a 2.68E+53 -12.82 35730.0 !99DAV/LAW RRKM 1 atm !c2h2+ch3 = c3h5-a 3.64E+52 -12.46 36127.0 !99DAV/LAW RRKM 2 atm !c2h2+ch3<=>c3h5-a 1.04E+51 -11.89 36476.0 !99DAV/LAW RRKM 5 atm !HENRY ref? !!ref: !c3h4-a+h<=>c3h5-a 2.400e+11 0.690 3.007e+03 !laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!! !c3h4-a+h = c3h5-a 1.52e+59 -13.54 26949.0 !99dav/law rrkm 1 atm !c3h4-a+h = c3h5-a 3.78e+57 -12.98 26785.0 !99dav/law rrkm 2 atm !c3h4-a+h<=>c3h5-a 7.34e+54 -12.09 26187.0 !99dav/law rrkm 5 atm !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c3h4-a+h<=>c3h5-a 9.60E+61 -14.67 26000.0 PLOG / 0.1 9.60E+61 -14.67 26000.0 / PLOG / 1.0 1.52E+59 -13.54 26949.0 / PLOG / 2.0 3.78E+57 -12.98 26785.0 / PLOG / 5.0 7.34E+54 -12.09 26187.0 / PLOG / 10.0 2.40E+52 -11.30 25400.0 / PLOG / 100.0 6.90E+41 -8.06 21300.0 / !HENRY I couldn't find this ref? !ref:Glaude,P.A. et al,Proc. combust. inst c3h5-a+ho2<=>c3h5o+oh 7.000e+12 0.000 -1.000e+03 c3h5-a+ch3o2<=>c3h5o+ch3o 7.000e+12 0.000 -1.000e+03 !HENRY full ref? !ref:Klippenstein & Harding 2007 c3h5-a+h<=>c3h4-a+h2 1.232e+03 3.035 2.582e+03 !!ref:laskin et al. ijck 32 589-614 2000 !c3h5-a+h<=>c3h4-a+h2 1.80e+13 0.0 0.0 !ref:Tsang, W. J.Phys.Chem.Ref.Data 1991, 20, 221. c3h5-a+o<=>c2h3cho+h 6.00e+13 0.0 0.0 !!!!!!!!!!!!!!!pressure dependance!!!!!!!!!!!!!!!!!!!!!!!!!! !c3h5-a+oh = c2h3cho+h+h 5.30e+37 -6.71 29306.0 !91tsa rrkm 0.1 atm !c3h5-a+oh = c2h3cho+h+h 4.20e+32 -5.16 30126.0 !91tsa rrkm 1 atm !c3h5-a+oh=>c2h3cho+h+h 1.60e+20 -1.56 26330.0 !91tsa rrkm 10 atm !ref:Tsang, W. J.Phys.Chem.Ref.Data 1991, 20, 221. c3h5-a+oh=>c2h3cho+h+h 5.30e+37 -6.71 29306.0 PLOG / 0.1 5.30e+37 -6.71 29306.0 / PLOG / 1.0 4.20e+32 -5.16 30126.0 / PLOG / 10.0 1.60e+20 -1.56 26330.0 / !ref:Tsang, W. J.Phys.Chem.Ref.Data 1991, 20, 221. c3h5-a+oh<=>c3h4-a+h2o 6.00e+12 0.0 0.0 !ref:laskin et al. ijck 32 589-614 2000 c3h5-a+ch3<=>c3h4-a+ch4 3.00e+12 -0.32 -131.0 !c3h5-a+ch3<=>c3h4-a+ch4 1.000e+11 0.000 0.000e+00 !ref:Dagaut, P. et al., CST 71, 111(1990). c3h5-a+c2h5<=>c2h6+c3h4-a 4.000e+11 0.000 0.000e+00 c3h5-a+c2h5<=>c2h4+c3h6 4.000e+11 0.000 0.000e+00 c3h5-a+c2h3<=>c2h4+c3h4-a 1.000e+12 0.000 0.000e+00 !ref:!wang, J. Phys. Chem. Ref. Data 20, 221-273, (1991) c3h5-a+c3h5-a<=>c3h4-a+c3h6 8.430e+10 0.000 -2.620e+02 !HENRY I couldn't find this ref? !!ref:Glaude,P.A. et al,Proc. combust. inst !c3h5-a+o2<=>c3h4-a+ho2 2.180e+21 -2.850 3.076e+04 !!ref:laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!!!!pressure dependance!!!!!!!!!!!!!!!!!!!!!!!!!! !c3h5-a+o2 = c3h4-a+ho2 4.99e+15 -1.40 22428.0 !93boz/dea rrkm 1 atm !c3h5-a+o2<=>c3h4-a+ho2 2.18e+21 -2.85 30755.0 !93boz/dea rrkm 10 atm !ref:laskin et al. ijck 32 589-614 2000 c3h5-a+o2<=>c3h4-a+ho2 4.99e+15 -1.40 22428.0 PLOG / 1.0 4.99e+15 -1.40 22428.0 / PLOG / 10.0 2.18e+21 -2.85 30755.0 / c3h5-a+o2<=>ch3co+ch2o 1.19e+15 -1.01 20128.0 PLOG / 1.0 1.19e+15 -1.01 20128.0 / PLOG / 10.0 7.14e+15 -1.21 21046.0 / c3h5-a+o2<=>c2h3cho+oh 1.82e+13 -0.41 22859.0 PLOG / 1.0 1.82e+13 -0.41 22859.0 / PLOG / 10.0 2.47e+13 -0.45 23017.0 / !wkm 19/04/2010 !c3h5-a+o2<=>ch2cho+ch2o 7.140e+15 -1.210 2.105e+04 !c3h5-a+o2<=>c2h3cho+oh 2.470e+13 -0.440 2.302e+04 !c3h5-a+o2=>c2h2+ch2o+oh 9.720e+29 -5.710 2.145e+04 !!ref:laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!!!!pressure dependance!!!!!!!!!!!!!!!!!!!!!!!!!! !c3h5-a+o2 = ch3co+ch2o 1.19e+15 -1.01 20128.0 !93boz/dea rrkm 1 atm !c3h5-a+o2<=>ch3co+ch2o 7.14e+15 -1.21 21046.0 !93boz/dea rrkm 10 atm !!!!!!!!!!!!!!!pressure dependance!!!!!!!!!!!!!!!!!!!!!!!!!! !c3h5-a+o2 = c2h3cho+oh 1.82e+13 -0.41 22859.0 !93boz/dea rrkm 1 atm !c3h5-a+o2<=>c2h3cho+oh 2.47e+13 -0.45 23017.0 !93boz/dea rrkm 10 atm !ref:laskin et al. ijck 32 589-614 2000 c3h5-a+hco<=>c3h6+co 6.00e+13 0.0 0.0 c2h3+ch3<=>c3h5-a+h 1.500e+24 -2.830 18618.0 !86tsa/ham !!ref:laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!!!!pressure dependance!!!!!!!!!!!!!!!!!!!!!!!!!! !c3h5-a = c3h5-t 7.06e+56 -14.08 75868.0 !99dav/law rrkm 1 atm !c3h5-a = c3h5-t 4.80e+55 -13.59 75949.0 !99dav/law rrkm 2 atm !c3h5-a<=>c3h5-t 4.86e+53 -12.81 75883.0 !99dav/law rrkm 5 atm !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c3h5-a<=>c3h5-t 3.90E+59 -15.42 75400.0 PLOG / 0.1 3.90E+59 -15.42 75400.0 / PLOG / 1.0 7.06E+56 -14.08 75868.0 / PLOG / 2.0 4.80E+55 -13.59 75949.0 / PLOG / 5.0 4.86E+53 -12.81 75883.0 / PLOG / 10.0 6.40E+51 -12.12 75700.0 / PLOG / 100.0 2.80E+43 -9.27 74000.0 / !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c3h5-a<=>c3h5-s 1.30E+55 -14.53 73800.0 PLOG / 0.1 1.30E+55 -14.53 73800.0 / PLOG / 1.0 5.00E+51 -13.02 73300.0 / PLOG / 10.0 9.70E+48 -11.73 73700.0 / PLOG / 100.0 4.86E+44 -9.84 73400.0 / !c3h5-a = c3h5-s 5.00e+51 -13.02 73300.0 !99dav/law rrkm 1 atm !c3h5-a<=>c3h5-s 9.70e+48 -11.73 73700.0 !99dav/law rrkm 10 atm !c3h5-a = c3h5-s 4.86e+44 -9.84 73400.0 !99dav/law rrkm 100 atm !!ref:laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!!!!! !c2h2+ch3 = c3h5-s 3.20E+35 -7.76 13300.0 !99DAV/LAW RRKM 1 atm !c2h2+ch3<=>c3h5-s 2.40E+38 -8.21 17100.0 !99DAV/LAW RRKM 10 atm !c2h2+ch3 = c3h5-s 1.40E+39 -8.06 20200.0 !99DAV/LAW RRKM 100 atm !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c2h2+ch3<=>c3h5-s 1.40E+32 -7.14 10000.0 PLOG / 0.1 1.40E+32 -7.14 10000.0 / PLOG / 1.0 3.20E+35 -7.76 13300.0 / PLOG / 10.0 2.40E+38 -8.21 17100.0 / PLOG / 100.0 1.40E+39 -8.06 20200.0 / !wkm 12/10/10 !!ref:Dagaut, P. et al., CST 71, 111(1990). !c3h5-s<=>c2h2+ch3 9.598e+39 -8.170 4.203e+04 !c3h4-p+h<=>c3h5-s 5.800e+12 0.000 3.100e+03 !c3h5-s+o2<=>ch3cho+hco 4.335e+12 0.000 0.000e+00 !ref:laskin et al. ijck 32 589-614 2000 c3h5-s+o2<=>ch3cho+hco 1.00e+11 0.0 0.0 !ref:Dagaut, P. et al., CST 71, 111(1990). c3h5-s+h<=>c3h4-a+h2 3.333e+12 0.000 0.000e+00 c3h5-s+ch3<=>c3h4-a+ch4 1.000e+11 0.000 0.000e+00 !!ref:laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!! !c2h2+ch3 = c3h5-t 4.99E+22 -4.39 18850.0 !99DAV/LAW RRKM 1 atm !c2h2+ch3 = c3h5-t 6.00E+23 -4.60 19571.0 !99DAV/LAW RRKM 2 atm !c2h2+ch3<=>c3h5-t 7.31E+25 -5.06 21150.0 !99DAV/LAW RRKM 5 atm !c3h5-t<=>c2h2+ch3 2.163e+40 -8.310 4.511e+04 !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c2h2+ch3<=>c3h5-t 6.80E+20 -4.16 18000.0 PLOG / 0.1 6.80E+20 -4.16 18000.0 / PLOG / 1.0 4.99E+22 -4.39 18850.0 / PLOG / 2.0 6.00E+23 -4.60 19571.0 / PLOG / 5.0 7.31E+25 -5.06 21150.0 / PLOG / 10.0 9.30E+27 -5.55 22900.0 / PLOG / 100.0 3.80E+36 -7.58 31300.0 / !!ref:!laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!! !c3h4-a+h = c3h5-t 9.46e+42 -9.43 11190.0 !99dav/law rrkm 1 atm !c3h4-a+h = c3h5-t 8.47e+43 -9.59 12462.0 !99dav/law rrkm 2 atm !c3h4-a+h<=>c3h5-t 6.98e+44 -9.70 14032.0 !99dav/law rrkm 5 atm !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c3h4-a+h<=>c3h5-t 9.20E+38 -8.65 7000.0 PLOG / 0.1 9.20E+38 -8.65 7000.0 / PLOG / 1.0 9.46E+42 -9.43 11190.0 / PLOG / 2.0 8.47E+43 -9.59 12462.0 / PLOG / 5.0 6.98E+44 -9.70 14032.0 / PLOG / 10.0 1.50E+45 -9.69 15100.0 / PLOG / 100.0 1.80E+43 -8.78 16800.0 / !wkm 12/10/10 !!ref:Dagaut, P. et al., CST 71, 111(1990). !c3h5-t<=>c3h4-a+h 3.508e+14 -0.440 4.089e+04 !!ref:Dagaut, P. et al., CST 71, 111(1990). !c3h5-t<=>c3h4-p+h 1.075e+15 -0.600 3.849e+04 !!ref:laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!!!!! !c3h4-p+h = c3h5-t 1.66e+47 -10.58 13690.0 !99dav/law rrkm 1 atm !c3h4-p+h = c3h5-t 5.04e+47 -10.61 14707.0 !99dav/law rrkm 2 atm !c3h4-p+h<=>c3h5-t 9.62e+47 -10.55 15910.0 !99dav/law rrkm 5 atm !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c3h4-p+h<=>c3h5-t 4.60E+44 -10.21 10200.0 PLOG / 0.1 4.60E+44 -10.21 10200.0 / PLOG / 1.0 1.66E+47 -10.58 13690.0 / PLOG / 2.0 5.04E+47 -10.61 14707.0 / PLOG / 5.0 9.62E+47 -10.55 15910.0 / PLOG / 10.0 7.00E+47 -10.40 16600.0 / PLOG / 100.0 3.20E+44 -9.11 17400.0 / !ref:laskin et al. ijck 32 589-614 2000 c3h5-s+h<=>c3h4-p+h2 3.34e+12 0.0 0.0 c3h5-s+o<=>c2h4+hco 6.00e+13 0.0 0.0 c3h5-s+oh=>c2h4+hco+h 5.00e+12 0.0 0.0 c3h5-s+ho2=>c2h4+hco+oh 2.00e+13 0.0 0.0 c3h5-s+hco<=>c3h6+co 9.00e+13 0.0 0.0 c3h5-s+ch3<=>c3h4-p+ch4 1.00e+11 0.0 0.0 !!ref:laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!!!!!! !c3h5-t = c3h5-s 1.50e+48 -12.71 53900.0 !99dav/law rrkm 1 atm !c3h5-t<=>c3h5-s 5.10e+52 -13.37 57200.0 !99dav/law rrkm 10 atm !c3h5-t = c3h5-s 5.80e+51 -12.43 59200.0 !99dav/law rrkm 100 atm !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c3h5-t<=>c3h5-s 1.60E+44 -12.16 52200.0 PLOG / 0.1 1.60E+44 -12.16 52200.0 / PLOG / 1.0 1.50E+48 -12.71 53900.0 / PLOG / 10.0 5.10E+52 -13.37 57200.0 / PLOG / 100.0 5.80E+51 -12.43 59200.0 / !!ref:laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!! !c3h4-a+h = c3h5-s 5.40e+29 -6.09 16300.0 !99dav/law rrkm 1 atm !c3h4-a+h<=>c3h5-s 2.60e+31 -6.23 18700.0 !99dav/law rrkm 10 atm !c3h4-a+h = c3h5-s 3.20e+31 -5.88 21500.0 !99dav/law rrkm 100 atm !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c3h4-a+h<=>c3h5-s 1.10E+30 -6.52 15200.0 PLOG / 0.1 1.10E+30 -6.52 15200.0 / PLOG / 1.0 5.40E+29 -6.09 16300.0 / PLOG / 10.0 2.60E+31 -6.23 18700.0 / PLOG / 100.0 3.20E+31 -5.88 21500.0 / !ref:ziegler et al. j. anal.apply.pyrolysis 73 212-230 (2005) c3h4-a+c3h4-a<=>c3h5-a+c3h3 5.0e+14 0.0 64746.7 !HENRY I couldn't find this ref? !ref:Glaude,P.A. et al,Proc. combust. inst c3h5-t+o2<=>c3h4-a+ho2 1.890e+30 -5.590 1.554e+04 c3h5-t+o2<=>ch3coch2+o 3.810e+17 -1.360 5.580e+03 !wkm 12/10/10 !c3h5-t+o2<=>ch2o+ch3co 3.710e+25 -3.960 7.043e+03 !ref:laskin et al. ijck 32 589-614 2000 c3h5-t+o2<=>ch3co+ch2o 1.00e+11 0.0 0.0 !wkm 12/10/10 !!ref:Dagaut, P. et al., CST 71, 111(1990). !c3h5-t+h<=>c3h4-p+h2 3.333e+12 0.000 0.000e+00 !c3h5-t+ch3<=>c3h4-p+ch4 1.000e+11 0.000 0.000e+00 !ref:laskin et al. ijck 32 589-614 2000 c3h5-t+h<=>c3h4-p+h2 3.34e+12 0.0 0.0 c3h5-t+ch3<=>c3h4-p+ch4 1.00e+11 0.0 0.0 !wkm 12/10/10 !ref:laskin et al. ijck 32 589-614 2000 c3h5-t+o<=>ch3+ch2co 6.00e+13 0.0 0.0 c3h5-t+oh=>ch3+ch2co+h 5.00e+12 0.0 0.0 c3h5-t+ho2=>ch3+ch2co+oh 2.00e+13 0.0 0.0 c3h5-t+hco<=>c3h6+co 9.00e+13 0.0 0.0 !wkm 22/04/2010 !c3h4-a+m<=>c3h3+h+m 1.143e+17 0.000 7.000e+04 !rev/ 1.798e+15 -0.380 1.061e+04 / !!ref:klippenstein, J. Phys. Chem. A 2007, 111, 3789-3801 !c3h3+h+m<=>c3h4-a+m 2.05e13 0.21 -173.0 !wkm 12/10/10 !!ref:Dagaut, P. et al., CST 71, 111(1990). !c3h4-a<=>c3h4-p 1.202e+15 0.000 9.240e+04 !!ref:laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!!!!! !c3h4-p = c3h4-a 5.81e+62 -14.63 91211.0 !99dav/law rrkm 0.4 atm !c3h4-p = c3h4-a 5.15e+60 -13.93 91117.0 !99dav/law rrkm 1 atm !c3h4-p = c3h4-a 7.64e+59 -13.59 91817.0 !99dav/law rrkm 2 atm !c3h4-p<=>c3h4-a 3.12e+58 -13.07 92680.0 !99dav/law rrkm 5 atm !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c3h4-p<=>c3h4-a 6.40E+61 -14.59 88200.0 PLOG / 0.1 6.40E+61 -14.59 88200.0 / PLOG / 0.4 5.81E+62 -14.63 91211.0 / PLOG / 1.0 5.15E+60 -13.93 91117.0 / PLOG / 2.0 7.64E+59 -13.59 91817.0 / PLOG / 5.0 3.12E+58 -13.07 92680.0 / PLOG / 10.0 1.90E+57 -12.62 93300.0 / PLOG / 100.0 1.40E+52 -10.86 95400.0 / !HENRY ref? !!ref: !c3h4-a+o2<=>c3h3+ho2 4.000e+13 0.000 3.916e+04 !ref:laskin et al. ijck 32 589-614 2000 c3h3+ho2<=>c3h4-a+o2 3.00e+11 0.0 0.0 !ref:Dagaut, P. et al., CST 71, 111(1990). c3h4-a+ho2=>ch2co+ch2+oh 4.000e+12 0.000 1.900e+04 !wkm 19/04/2010 c3h4-a+oh<=>ch2co+ch3 3.120e+12 0.000 -3.970e+02 !HENRY ref? !!ref: !c3h4-a+oh<=>c3h3+h2o 1.000e+07 2.000 1.000e+03 !c3h4-a+o<=>c2h4+co 7.800e+12 0.000 1.600e+03 !ref:laskin et al. ijck 32 589-614 2000 c3h4-a+oh<=>c3h3+h2o 5.30e+06 2.0 2000.0 c3h4-a+o<=>c2h4+co 2.00e+07 1.8 1000.0 !ref:Dagaut, P. et al., CST 71, 111(1990). c3h4-a+o<=>c2h2+ch2o 3.000e-03 4.610 -4.243e+03 !HENRY ref? !!ref: !c3h4-a+h<=>c3h3+h2 2.000e+07 2.000 5.000e+03 !c3h4-a+ch3<=>c3h3+ch4 3.670e-02 4.010 6.830e+03 !ref:laskin et al. ijck 32 589-614 2000 c3h4-a+h<=>c3h3+h2 1.30e+06 2.0 5500.0 c3h4-a+ch3<=>c3h3+ch4 1.30e+12 0.0 7700.0 !wkm 12/10/10 !ref:Dagaut, P. et al., CST 71, 111(1990). c3h4-a+c3h5-a<=>c3h3+c3h6 2.000e+11 0.000 7.700e+03 !c3h4-a+c2h<=>c3h3+c2h2 1.000e+13 0.000 0.000e+00 !ref:laskin et al. ijck 32 589-614 2000 c3h4-a+c2h<=>c2h2+c3h3 1.00e+13 0.0 0.0 !!ref:laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!!!!! !c3h4-p = cc3h4 1.73e+12 0.31 60015.0 !99dav/law rrkm kinf !c3h4-p = cc3h4 2.84e+45 -10.45 69284.0 !99dav/law rrkm 0.4 atm !c3h4-p = cc3h4 1.20e+44 -9.92 69250.0 !99dav/law rrkm 1 atm !c3h4-p = cc3h4 5.47e+42 -9.43 69089.0 !99dav/law rrkm 2 atm !c3h4-p<=>cc3h4 3.92e+40 -8.69 68706.0 !99dav/law rrkm 5 atm !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c3h4-p<=>cc3h4 3.40E+46 -10.97 68900.0 PLOG / 0.1 3.40E+46 -10.97 68900.0 / PLOG / 0.4 2.84E+45 -10.45 69284.0 / PLOG / 1.0 1.20E+44 -9.92 69250.0 / PLOG / 2.0 5.47E+42 -9.43 69089.0 / PLOG / 5.0 3.92E+40 -8.69 68706.0 / PLOG / 10.0 5.30E+38 -8.06 68300.0 / PLOG / 100.0 2.80E+31 -5.69 66400.0 / !1.73E+12 0.31 60015.0 !99DAV/LAW RRKM kinf !!ref:laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!!!!! !c3h4-p+h = c3h4-a+h 6.27e+17 -0.91 10079.0 !99dav/law rrkm 1 atm !c3h4-p+h = c3h4-a+h 1.50e+18 -1.00 10756.0 !99dav/law rrkm 2 atm !c3h4-p+h<=>c3h4-a+h 1.93e+18 -1.01 11523.0 !99dav/law rrkm 5 atm !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c3h4-p+h<=>c3h4-a+h 2.30E+15 -0.26 7600.0 PLOG / 0.1 2.30E+15 -0.26 7600.0 / PLOG / 1.0 6.27E+17 -0.91 10079.0 / PLOG / 2.0 1.50E+18 -1.00 10756.0 / PLOG / 5.0 1.93E+18 -1.01 11523.0 / PLOG / 10.0 3.10E+22 -2.18 14800.0 / PLOG / 100.0 6.40E+27 -3.58 21200.0 / !wkm 12/10/10 !!ref:laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!!!!! !c3h4-p+h = c3h5-s 5.50e+28 -5.74 4300.0 !99dav/law rrkm 1 atm !c3h4-p+h<=>c3h5-s 1.00e+34 -6.88 8900.0 !99dav/law rrkm 10 atm !c3h4-p+h = c3h5-s 9.70e+37 -7.63 13800.0 !99dav/law rrkm 100 atm !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c3h4-p+h<=>c3h5-s 1.00E+25 -5.00 1800.0 PLOG / 0.1 1.00E+25 -5.00 1800.0 / PLOG / 1.0 5.50E+28 -5.74 4300.0 / PLOG / 10.0 1.00E+34 -6.88 8900.0 / PLOG / 100.0 9.70E+37 -7.63 13800.0 / !!ref:laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!!!!! !c3h4-p+h = c3h5-a 4.91e+60 -14.37 31644.0 !99dav/law rrkm 1 atm !c3h4-p+h = c3h5-a 3.04e+60 -14.19 32642.0 !99dav/law rrkm 2 atm !c3h4-p+h<=>c3h5-a 9.02e+59 -13.89 33953.0 !99dav/law rrkm 5 atm !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c3h4-p+h<=>c3h5-a 1.10E+60 -14.56 28100.0 PLOG / 0.1 1.10E+60 -14.56 28100.0 / PLOG / 1.0 4.91E+60 -14.37 31644.0 / PLOG / 2.0 3.04E+60 -14.19 32642.0 / PLOG / 5.0 9.02E+59 -13.89 33953.0 / PLOG / 10.0 2.20E+59 -13.61 34900.0 / PLOG / 100.0 1.60E+55 -12.07 37500.0 / !wkm 12/10/10 !ref:laskin et al. ijck 32 589-614 2000 c3h4-p+h<=>c3h3+h2 1.30e+06 2.0 5500.0 !ref:laskin et al. ijck 32 589-614 2000 c3h4-p+c3h3<=>c3h4-a+c3h3 6.14e+06 1.74 10450.0 !wkm 12/10/10 !ref:laskin et al. ijck 32 589-614 2000 c3h4-p+o<=>hcco+ch3 0.73e+13 0.0 2250.0 !ref:laskin et al. ijck 32 589-614 2000 c3h4-p+o<=>c2h4+co 1.00e+13 0.0 2250.0 !ref:laskin et al. ijck 32 589-614 2000 c3h4-p+oh<=>c3h3+h2o 1.00e+06 2.0 100.0 !ref:laskin et al. ijck 32 589-614 2000 c3h4-p+c2h<=>c2h2+c3h3 1.00e+13 0.0 0.0 !ref:laskin et al. ijck 32 589-614 2000 c3h4-p+ch3<=>c3h3+ch4 1.80e+12 0.0 7700.0 !!ref:laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!!!!! !c2h2+ch3 = c3h4-p+h 2.56e+09 1.10 13644.0 !99DAV/LAW RRKM 1 atm !c2h2+ch3 = c3h4-p+h 2.07E+10 0.85 14415.0 !99DAV/LAW RRKM 2 atm !c2h2+ch3<=>c3h4-p+h 2.51E+11 0.56 15453.0 !99DAV/LAW RRKM 5 atm !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c2h2+ch3<=>c3h4-p+h 4.50E+06 1.86 11600.0 PLOG / 0.1 4.50E+06 1.86 11600.0 / PLOG / 1.0 2.56E+09 1.10 13644.0 / PLOG / 2.0 2.07E+10 0.85 14415.0 / PLOG / 5.0 2.51E+11 0.56 15453.0 / PLOG / 10.0 1.10E+12 0.39 16200.0 / PLOG / 100.0 2.10E+12 0.37 18100.0 / !!ref:laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!!!!! !cc3h4 = c3h4-a 1.98e+12 0.56 42240.0 !99dav/law rrkm kinf !cc3h4 = c3h4-a 7.59e+40 -9.07 48831.0 !99dav/law rrkm 0.4 atm !cc3h4 = c3h4-a 4.89e+41 -9.17 49594.0 !99dav/law rrkm 1 atm !cc3h4 = c3h4-a 8.81e+41 -9.15 50073.0 !99dav/law rrkm 2 atm !cc3h4<=>c3h4-a 4.33e+41 -8.93 50475.0 !99dav/law rrkm 5 atm !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 cc3h4<=>c3h4-a 2.30E+39 -8.81 47800.0 PLOG / 0.1 2.30E+39 -8.81 47800.0 / PLOG / 0.4 7.59E+40 -9.07 48831.0 / PLOG / 1.0 4.89E+41 -9.17 49594.0 / PLOG / 2.0 8.81E+41 -9.15 50073.0 / PLOG / 5.0 4.33E+41 -8.93 50475.0 / PLOG / 10.0 7.20E+40 -8.60 50600.0 / PLOG / 100.0 1.60E+35 -6.64 49500.0 / !wkm 22/04/2010 !c3h4-p+m<=>c3h3+h+m 1.143e+17 0.000 7.000e+04 !rev/ 6.708e+11 0.610 6.420e+03 / !wkm !ref:laskin et al. ijck 32 589-614 2000 c3h3+h<=>c3h4-p 1.500e+13 0.0 0.0 !ref:laskin et al. ijck 32 589-614 2000 c3h3+h<=>c3h4-a 2.500e+12 0.0 0.0 !!ref:klippenstein. J. Phys. Chem. A 2007, 111, 3789-3801 !c3h3+h+m<=>c3h4-p+m 6.4e13 0.10 -31.2 !wkm 22/04/2010 !ref:pitz estimate !c3h4-p<=>c2h+ch3 4.200e+16 0.000 1.000e+05 !rev/ 1.018e+12 0.610 -1.600e+03 / !Base on c2h3+ch3: c2h+ch3<=>c3h4-p 8.0e13 0.0 0.0 !!ref:Dagaut, P. et al., CST 71, 111(1990). !removed due to very high reverse rate !not important for allene/propyne chemistry !c3h4-p+o2=>hcco+oh+ch2 1.000e+07 1.500 3.010e+04 !HENRY ref? !!ref: !c3h4-p+o2<=>c3h3+ho2 2.000e+13 0.000 4.160e+04 !ref:laskin et al. ijck 32 589-614 2000 c3h3+ho2<=>c3h4-p+o2 2.50e+12 0.0 0.0 !ref:Dagaut, P. et al., CST 71, 111(1990). c3h4-p+ho2=>c2h4+co+oh 3.000e+12 0.000 1.900e+04 !HENRY ref? !!ref: !c3h4-p+oh<=>c3h3+h2o 1.000e+07 2.000 1.000e+03 !wkm 19/04/2010 !ref:Dagaut, P. et al., CST 71, 111(1990). c3h4-p+oh<=>ch2co+ch3 5.000e-04 4.500 -1.000e+03 c3h4-p+o<=>c2h3+hco 3.200e+12 0.000 2.010e+03 !HENRY ref? !!ref: !c3h4-p+o<=>hcco+ch3 9.600e+08 1.000 0.000e+00 !wkm 22/04/2010 !Should be completely removed !c3h4-p+o<=>hcco+ch2+h 3.200e-19 0.000 2.010e+03 !rev/ 1.000e-30 0.000 0.000e+00 / !HENRY I couldn't find this ref? !ref:Glaude,P.A. et al,Proc. combust. inst c3h4-p+o<=>c3h3+oh 7.650e+08 1.500 8.600e+03 !wkm 12/10/10 !HENRY ref? !!ref: !c3h4-p+h<=>c3h3+h2 2.000e+07 2.000 5.000e+03 !c3h4-p+ch3<=>c3h3+ch4 1.500e+00 3.500 5.600e+03 !ref:Dagaut, P. et al., CST 71, 111(1990). !c3h4-p+c2h<=>c3h3+c2h2 1.000e+12 0.000 0.000e+00 c3h4-p+c2h3<=>c3h3+c2h4 1.000e+12 0.000 7.700e+03 c3h4-p+c3h5-a<=>c3h3+c3h6 1.000e+12 0.000 7.700e+03 !ref:laskin et al. ijck 32 589-614 2000 c3h3+o<=>ch2o+c2h 2.00e+13 0.0 0.0 !c3h3+o<=>ch2o+c2h 1.000e+13 0.000 0.000e+00 !!ref:laskin et al. ijck 32 589-614 2000 !c3h3+oh<=>c3h2+h2o 2.00e+13 0.0 0.0 !!ref:Dagaut, P. et al., CST 71, 111(1990). !c3h3+oh<=>c3h2+h2o 1.000e+13 0.000 0.000e+00 !wkm 19/04/2010 !c3h3+o2<=>ch2co+hco 3.010e+10 0.000 2.870e+03 !ref:laskin et al. ijck 32 589-614 2000 c3h3+o2<=>ch2co+hco 3.00e+10 0.0 2868.0 !ref:laskin et al. ijck 32 589-614 2000 c3h3+ho2=>oh+co+c2h3 8.00e+11 0.0 0.0 !ref:laskin et al. ijck 32 589-614 2000 c3h3+hco<=>c3h4-a+co 2.50e+13 0.0 0.0 !ref:laskin et al. ijck 32 589-614 2000 c3h3+hco<=>c3h4-p+co 2.50e+13 0.0 0.0 !HENRY ref? !ref: c2h5+c2h<=>c3h3+ch3 1.810e+13 0.000 0.000e+00 !!ref:laskin et al. ijck 32 589-614 2000 !c3h2+h<=>c3h3 1.00e+13 0.0 0.0 !!ref:laskin et al. ijck 32 589-614 2000 !c3h2+o<=>c2h2+co 6.80e+13 0.0 0.0 !HENRY ref? !!ref: !c3h2+o2<=>hco+hcco 5.000e+13 0.000 0.000e+00 !ref:Dagaut, P. et al., CST 71, 111(1990). c3h4-a+ho2=>c2h4+co+oh 1.000e+12 0.000 1.400e+04 c3h4-a+ho2<=>c3h3+h2o2 3.000e+13 0.000 1.400e+04 !HENRY?? !!ref: Miller's mechanism !c3h4-p+h<=>c2h2+ch3 1.000e+14 0.000 4.000e+03 !!ref:Dagaut, P. et al., CST 71, 111(1990). !c2h2+ch3<=>c3h4-a+h 6.740e+19 -2.080 3.159e+04 !!ref:laskin et al. ijck 32 589-614 2000 !!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!!!!! !c2h2+ch3 = c3h4-a+h 5.14E+09 0.86 22153.0 !99DAV/LAW RRKM 1 atm !c2h2+ch3 = c3h4-a+h 1.33E+10 0.75 22811.0 !99DAV/LAW RRKM 2 atm !c2h2+ch3<=>c3h4-a+h 9.20E+10 0.54 23950.0 !99DAV/LAW RRKM 5 atm !ref:Davis and Law J. Phys. Chem. A 1999, 103, 5889-589 c2h2+ch3<=>c3h4-a+h 2.40E+09 0.91 20700.0 PLOG / 0.1 2.40E+09 0.91 20700.0 / PLOG / 1.0 5.14E+09 0.86 22153.0 / PLOG / 2.0 1.33E+10 0.75 22811.0 / PLOG / 5.0 9.20E+10 0.54 23950.0 / PLOG / 10.0 5.10E+11 0.35 25000.0 / PLOG / 100.0 7.30E+12 0.11 28500.0 / !!ref:laskin et al. ijck 32 589-614 2000 !c3h3+h<=>c3h2+h2 5.00e+13 0.0 1000.0 !HENRY I couldn't find this ref? !!ref:Glaude,P.A. et al,Proc. combust. inst !c3h3+h<=>c3h2+h2 5.000e+13 0.000 0.000e+00 !c3h2+oh<=>c2h2+hco 5.000e+13 0.000 0.000e+00 !c3h2+o2=>hcco+co+h 5.000e+13 0.000 0.000e+00 !!ref:laskin et al. ijck 32 589-614 2000 !c3h2+oh<=>hco+c2h2 6.80e+13 0.0 0.0 !!ref:laskin et al. ijck 32 589-614 2000 !c3h2+o2=>hcco+h+co 2.00e+12 0.0 1000.0 !HENRY The reverse of these rates were set to zero in HCT?? !ref:Estimate ch3chco+oh<=>c2h5+co2 1.730e+12 0.000 -1.010e+03 ch3chco+oh<=>sc2h4oh+co 2.000e+12 0.000 -1.010e+03 ch3chco+h<=>c2h5+co 4.400e+12 0.000 1.459e+03 ch3chco+o<=>ch3cho+co 3.200e+12 0.000 -4.370e+02 !HENRY?? I know this is a standard number but a ref of some kind? !ref: nc3h7+ho2<=>nc3h7o+oh 7.000e+12 0.000 -1.000e+03 ic3h7+ho2<=>ic3h7o+oh 7.000e+12 0.000 -1.000e+03 ch3o2+nc3h7<=>ch3o+nc3h7o 7.000e+12 0.000 -1.000e+03 ch3o2+ic3h7<=>ch3o+ic3h7o 7.000e+12 0.000 -1.000e+03 !HENRY?? !ref: nc3h7+o2<=>nc3h7o2 4.520e+12 0.000 0.000e+00 ic3h7+o2<=>ic3h7o2 7.540e+12 0.000 0.000e+00 !ref:analogy to ch2o+ho2 nc3h7o2+ch2o<=>nc3h7o2h+hco 5.600e+12 0.000 1.360e+04 !ref:half of ch2o+ho2 nc3h7o2+ch3cho<=>nc3h7o2h+ch3co 2.800e+12 0.000 1.360e+04 !ref:analogy to ch2o+ho2 ic3h7o2+ch2o<=>ic3h7o2h+hco 5.600e+12 0.000 1.360e+04 !ref:half of ch2o+ho2 ic3h7o2+ch3cho<=>ic3h7o2h+ch3co 2.800e+12 0.000 1.360e+04 !HENRY ref? !ref: nc3h7o2+ho2<=>nc3h7o2h+o2 1.750e+10 0.000 -3.275e+03 ic3h7o2+ho2<=>ic3h7o2h+o2 1.750e+10 0.000 -3.275e+03 !ref:analogy to c2h4+ho2 c2h4+nc3h7o2<=>c2h3+nc3h7o2h 1.130e+13 0.000 3.043e+04 c2h4+ic3h7o2<=>c2h3+ic3h7o2h 1.130e+13 0.000 3.043e+04 !ref:analogy to ch3oh+ho2 ch3oh+nc3h7o2<=>ch2oh+nc3h7o2h 6.300e+12 0.000 1.936e+04 ch3oh+ic3h7o2<=>ch2oh+ic3h7o2h 6.300e+12 0.000 1.936e+04 !ref:half of ch2o+ho2 c2h3cho+nc3h7o2<=>c2h3co+nc3h7o2h 2.800e+12 0.000 1.360e+04 c2h3cho+ic3h7o2<=>c2h3co+ic3h7o2h 2.800e+12 0.000 1.360e+04 !ref:analogy to ch4+ho2 ch4+nc3h7o2<=>ch3+nc3h7o2h 1.120e+13 0.000 2.464e+04 ch4+ic3h7o2<=>ch3+ic3h7o2h 1.120e+13 0.000 2.464e+04 !HENRY !ref: nc3h7o2+ch3o2=>nc3h7o+ch3o+o2 1.400e+16 -1.610 1.860e+03 ic3h7o2+ch3o2=>ic3h7o+ch3o+o2 1.400e+16 -1.610 1.860e+03 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) h2+nc3h7o2<=>h+nc3h7o2h 3.010e+13 0.000 2.603e+04 h2+ic3h7o2<=>h+ic3h7o2h 3.010e+13 0.000 2.603e+04 !ref:westbrook estimate ic3h7o2+c2h6<=>ic3h7o2h+c2h5 1.700e+13 0.000 2.046e+04 nc3h7o2+c2h6<=>nc3h7o2h+c2h5 1.700e+13 0.000 2.046e+04 ic3h7o2+c2h5cho<=>ic3h7o2h+c2h5co 2.000e+11 0.000 9.500e+03 nc3h7o2+c2h5cho<=>nc3h7o2h+c2h5co 2.000e+11 0.000 9.500e+03 !HENRY ref? !ref: ic3h7o2+ch3co3=>ic3h7o+ch3co2+o2 1.400e+16 -1.610 1.860e+03 nc3h7o2+ch3co3=>nc3h7o+ch3co2+o2 1.400e+16 -1.610 1.860e+03 ic3h7o2+c2h5o2=>ic3h7o+c2h5o+o2 1.400e+16 -1.610 1.860e+03 nc3h7o2+c2h5o2=>nc3h7o+c2h5o+o2 1.400e+16 -1.610 1.860e+03 ic3h7o2+ic3h7o2=>o2+ic3h7o+ic3h7o 1.400e+16 -1.610 1.860e+03 nc3h7o2+nc3h7o2=>o2+nc3h7o+nc3h7o 1.400e+16 -1.610 1.860e+03 ic3h7o2+nc3h7o2=>ic3h7o+nc3h7o+o2 1.400e+16 -1.610 1.860e+03 ic3h7o2+ch3<=>ic3h7o+ch3o 7.000e+12 0.000 -1.000e+03 ic3h7o2+c2h5<=>ic3h7o+c2h5o 7.000e+12 0.000 -1.000e+03 ic3h7o2+ic3h7<=>ic3h7o+ic3h7o 7.000e+12 0.000 -1.000e+03 ic3h7o2+nc3h7<=>ic3h7o+nc3h7o 7.000e+12 0.000 -1.000e+03 ic3h7o2+c3h5-a<=>ic3h7o+c3h5o 7.000e+12 0.000 -1.000e+03 nc3h7o2+ch3<=>nc3h7o+ch3o 7.000e+12 0.000 -1.000e+03 nc3h7o2+c2h5<=>nc3h7o+c2h5o 7.000e+12 0.000 -1.000e+03 nc3h7o2+ic3h7<=>nc3h7o+ic3h7o 7.000e+12 0.000 -1.000e+03 nc3h7o2+nc3h7<=>nc3h7o+nc3h7o 7.000e+12 0.000 -1.000e+03 nc3h7o2+c3h5-a<=>nc3h7o+c3h5o 7.000e+12 0.000 -1.000e+03 nc3h7o2h<=>nc3h7o+oh 1.500e+16 0.000 4.250e+04 !wkm 22/04/2010 !ic3h7o2h<=>ic3h7o+oh 9.450e+15 0.000 4.260e+04 !rev/ 1.550e+06 2.406 -4.132e+03 / !ref:pitz estimate !check effect ic3h7o+oh<=>ic3h7o2h 1.0e15 -0.8 0.0 !HENRY?? !ref: c2h5+ch2o<=>nc3h7o 1.000e+11 0.000 3.496e+03 c2h5cho+h<=>nc3h7o 4.000e+12 0.000 6.260e+03 ch3+ch3cho<=>ic3h7o 1.000e+11 0.000 9.256e+03 ch3coch3+h<=>ic3h7o 2.000e+12 0.000 7.270e+03 !ref:balla et al., chem. physics, 99, 323 (1985) ic3h7o+o2<=>ch3coch3+ho2 9.090e+09 0.000 3.900e+02 !HENRY? !ref: nc3h7o2<=>c3h6ooh1-2 6.000e+11 0.000 2.685e+04 nc3h7o2<=>c3h6ooh1-3 1.125e+11 0.000 2.440e+04 ic3h7o2<=>c3h6ooh2-1 1.800e+12 0.000 2.940e+04 !ref:Bozzelli, J. and Dean, A, 1992 ic3h7o2<=>c3h6ooh2-2 1.230e+35 -6.960 4.888e+04 !HENRY Curran et al.??? !ref: c3h6ooh1-2<=>c3h6o1-2+oh 6.000e+11 0.000 2.200e+04 c3h6ooh1-3<=>c3h6o1-3+oh 7.500e+10 0.000 1.525e+04 c3h6ooh2-1<=>c3h6o1-2+oh 6.000e+11 0.000 2.200e+04 !HENRY ref? !ref: c3h6+ho2<=>c3h6ooh1-2 1.000e+11 0.000 1.100e+04 c3h6+ho2<=>c3h6ooh2-1 1.000e+11 0.000 1.175e+04 c3h6ooh1-3=>oh+ch2o+c2h4 3.035e+15 -0.790 2.740e+04 !HENRY ref? !ref:Bozzelli and Pitz, 1995 c3h6ooh2-1<=>c2h3ooh+ch3 6.540e+27 -5.140 3.832e+04 c3h6ooh1-2=>c2h4+ch2o+oh 1.310e+33 -7.010 4.812e+04 !ref:Estimate c3h6ooh2-2<=>ch3coch3+oh 9.000e+14 0.000 1.500e+03 c3h6ooh1-2+o2<=>c3h6ooh1-2o2 5.000e+12 0.000 0.000e+00 c3h6ooh1-3+o2<=>c3h6ooh1-3o2 4.520e+12 0.000 0.000e+00 c3h6ooh2-1+o2<=>c3h6ooh2-1o2 4.520e+12 0.000 0.000e+00 !HENRY estimate also? !ref: c3h6ooh1-2o2<=>c3ket12+oh 6.000e+11 0.000 2.640e+04 c3h6ooh1-3o2<=>c3ket13+oh 7.500e+10 0.000 2.140e+04 c3h6ooh2-1o2<=>c3ket21+oh 3.000e+11 0.000 2.385e+04 c3h6ooh2-1o2<=>c3h51-2,3ooh 1.125e+11 0.000 2.440e+04 c3h6ooh1-2o2<=>c3h51-2,3ooh 9.000e+11 0.000 2.940e+04 !HENRY full ref? !ref: Bozzelli and Pitz, 1993. c3h51-2,3ooh<=>ac3h5ooh+ho2 2.560e+13 -0.490 1.777e+04 !HENRY !ref: c3h6ooh1-3o2<=>c3h52-1,3ooh 6.000e+11 0.000 2.685e+04 !HENRY? !ref:Bozzelli and Pitz, 1993. c3h52-1,3ooh<=>ac3h5ooh+ho2 1.150e+14 -0.630 1.725e+04 !HENRY !ref: c3ket12=>ch3cho+hco+oh 9.450e+15 0.000 4.300e+04 c3ket13=>ch2o+ch2cho+oh 1.000e+16 0.000 4.300e+04 c3ket21=>ch2o+ch3co+oh 1.000e+16 0.000 4.300e+04 !ref:Estimate c3h5o+oh<=>ac3h5ooh 2.000e+13 0.000 0.000e+00 !HENRY? !ref: c3h5o<=>c2h3cho+h 1.000e+14 0.000 2.910e+04 c2h3+ch2o<=>c3h5o 1.500e+11 0.000 1.060e+04 !ref:acetaldehyde analog c3h5o+o2<=>c2h3cho+ho2 1.000e+12 0.000 6.000e+03 !wkm 19/04/2010 !ref:pitz estimate c2h3ooh<=>ch2cho+oh 8.400e+14 0.000 4.300e+04 !rev/ 1.000e+11 0.000 0.000e+00 / !ref:!flowers, m. c., j. chem. soc. far. trans. i 73, 1927 (1977) c3h6o1-2<=>c2h4+ch2o 6.000e+14 0.000 6.000e+04 !ref:westbrook estimate c3h6o1-2+oh=>ch2o+c2h3+h2o 5.000e+12 0.000 0.000e+00 c3h6o1-2+h=>ch2o+c2h3+h2 2.630e+07 2.000 5.000e+03 c3h6o1-2+o=>ch2o+c2h3+oh 8.430e+13 0.000 5.200e+03 !wkm 22/04/2010 !c3h6o1-2+ho2<=>ch2o+c2h3+h2o2 1.000e+13 0.000 1.500e+04 !rev/ 0.000e+00 0.000 0.000e+00 / !forward only c3h6o1-2+ho2=>ch2o+c2h3+h2o2 1.000e+13 0.000 1.500e+04 c3h6o1-2+ch3o2=>ch2o+c2h3+ch3o2h 1.000e+13 0.000 1.900e+04 c3h6o1-2+ch3=>ch2o+c2h3+ch4 2.000e+11 0.000 1.000e+04 !ref:westbrook and pitz estimate (1983) c3h6o1-3<=>c2h4+ch2o 6.000e+14 0.000 6.000e+04 !ref:Pitz estimate c3h6o1-3+oh=>ch2o+c2h3+h2o 5.000e+12 0.000 0.000e+00 c3h6o1-3+o=>ch2o+c2h3+oh 8.430e+13 0.000 5.200e+03 c3h6o1-3+h=>ch2o+c2h3+h2 2.630e+07 2.000 5.000e+03 c3h6o1-3+ch3o2=>ch2o+c2h3+ch3o2h 1.000e+13 0.000 1.900e+04 c3h6o1-3+ho2=>ch2o+c2h3+h2o2 1.000e+13 0.000 1.500e+04 c3h6o1-3+ch3=>ch2o+c2h3+ch4 2.000e+11 0.000 1.000e+04 !HENRY? !ref: ic3h7o2<=>c3h6+ho2 1.196e+43 -9.430 4.153e+04 nc3h7o2<=>c3h6+ho2 4.308e+36 -7.500 3.951e+04 !wkm 22/04/2010 !c4h10(+m)<=>c2h5+c2h5(+m) 2.720e+15 0.000 7.561e+04 !!rev/ 4.954e+03 2.253 -1.347e+04 / !low / 4.7200e+18 0.0000e+00 4.9576e+04 / !troe / 7.2000e-01 1.5000e+03 1.0000e-10 1.0000e+10 / !troe fall-off reaction !ref:new troe fit from tibor nagy !ref:Based on Oehlschlaeger et al. J. Phys. Chem. A 2004, 108:4247-4253 !20100311 t/k: 3.0e+02-1.6e+03 p/atm: 2.0e-01-8.4e+00 e^maxabsdlnk-1/%: 38.01 e^rmsdlnk-1/%: 22.02 c4h10(+m)<=>c2h5+c2h5(+m) 1.3554e+037 -6.036 9.2929e+04 low / 4.7200e+018 0.000 4.9578e+04 / troe / 7.9982e-02 1.0000e-20 3.2428e+04 4.8582e+03 / !wkm 22/04/2010 !c4h10(+m)<=>nc3h7+ch3(+m) 4.280e+14 0.000 6.990e+04 !!rev/ 4.763e+04 1.791 -2.005e+04 / !low / 5.3400e+17 0.0000e+00 4.2959e+04 / !troe / 7.2000e-01 1.5000e+03 1.0000e-10 1.0000e+10 / !troe fall-off reaction !ref:new troe fit from tibor nagy !ref:Based on Oehlschlaeger et al. J. Phys. Chem. A 2004, 108:4247-4253 !20100311 t/k: 3.0e+02-1.6e+03 p/atm: 2.0e-01-8.4e+00 e^maxabsdlnk-1/%: 27.43 e^rmsdlnk-1/%: 12.90 c4h10(+m)<=>nc3h7+ch3(+m) 6.5998e+052 -10.626 1.0033e+05 low / 5.3400e+017 0.000 4.2959e+04 / troe / 9.5015e-02 1.0000e-20 5.3476e+03 4.3256e+03 / !HENRY?? !ref: pc4h9+h<=>c4h10 3.610e+13 0.000 0.000e+00 sc4h9+h<=>c4h10 3.610e+13 0.000 0.000e+00 c4h10+o2<=>pc4h9+ho2 6.000e+13 0.000 5.234e+04 c4h10+o2<=>sc4h9+ho2 4.000e+13 0.000 4.980e+04 !ref:allara, d. l. and shaw, r., j. phys. chem. ref. data 9, 523 (1980) c4h10+c3h5-a<=>pc4h9+c3h6 7.940e+11 0.000 2.050e+04 c4h10+c3h5-a<=>sc4h9+c3h6 3.160e+11 0.000 1.640e+04 c4h10+c2h5<=>pc4h9+c2h6 1.580e+11 0.000 1.230e+04 c4h10+c2h5<=>sc4h9+c2h6 1.000e+11 0.000 1.040e+04 !ref:sundaram, k. m. and froment, g. f., i. and e. c. fundamentals 17, 174 (1978) c4h10+c2h3<=>pc4h9+c2h4 1.000e+12 0.000 1.800e+04 c4h10+c2h3<=>sc4h9+c2h4 8.000e+11 0.000 1.680e+04 !HENRY ref? All from Oehl?? !ref: c4h10+ch3<=>pc4h9+ch4 9.040e-01 3.650 7.154e+03 c4h10+ch3<=>sc4h9+ch4 3.020e+00 3.460 5.481e+03 c4h10+h<=>pc4h9+h2 3.490e+05 2.690 6.450e+03 c4h10+h<=>sc4h9+h2 2.600e+06 2.400 4.471e+03 c4h10+oh<=>pc4h9+h2o 1.054e+10 0.970 1.586e+03 c4h10+oh<=>sc4h9+h2o 9.340e+07 1.610 -3.500e+01 !ref:michael, keil and klem, int. j. chem. kin. 15, 705 (1983) c4h10+o<=>pc4h9+oh 1.130e+14 0.000 7.850e+03 c4h10+o<=>sc4h9+oh 5.620e+13 0.000 5.200e+03 !ref:J. Aguilera-Iparraguirre et al. J Phys Chem A (2008) 112(30): 7047-7054. c4h10+ho2<=>pc4h9+h2o2 4.080e+01 3.590 1.716e+04 c4h10+ho2<=>sc4h9+h2o2 1.264e+02 3.370 1.372e+04 !ref:dryer estimate c4h10+ch3o<=>pc4h9+ch3oh 3.000e+11 0.000 7.000e+03 c4h10+ch3o<=>sc4h9+ch3oh 6.000e+11 0.000 7.000e+03 !ref:Anology to ch3o c4h10+c2h5o<=>pc4h9+c2h5oh 3.000e+11 0.000 7.000e+03 c4h10+c2h5o<=>sc4h9+c2h5oh 6.000e+11 0.000 7.000e+03 !ref:!westbrook and pitz estimate (1983) c4h10+pc4h9<=>sc4h9+c4h10 1.000e+11 0.000 1.040e+04 !ref:analogy to c2h6+ho2 c4h10+ch3co3<=>pc4h9+ch3co3h 1.700e+13 0.000 2.046e+04 !ref:!walker, r. w., 22nd symposium (international) on combustion !ref:seattle, august, 1988 c4h10+ch3co3<=>sc4h9+ch3co3h 1.120e+13 0.000 1.770e+04 !ref:analogy with rh + ro2 --> r + ro2h c4h10+o2cho<=>pc4h9+ho2cho 1.680e+13 0.000 2.044e+04 c4h10+o2cho<=>sc4h9+ho2cho 1.120e+13 0.000 1.769e+04 !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+00 3.970 1.828e+04 ch3o2+c4h10<=>ch3o2h+sc4h9 2.037e+01 3.580 1.481e+04 !ref:J. Aguilera-Iparraguirre et al. J Phys Chem A (2008) 112(30): 7047-7054. c2h5o2+c4h10<=>c2h5o2h+pc4h9 4.080e+01 3.590 1.716e+04 c2h5o2+c4h10<=>c2h5o2h+sc4h9 1.264e+02 3.370 1.372e+04 !ref:analogy to c2h6+ho2 nc3h7o2+c4h10<=>nc3h7o2h+pc4h9 1.700e+13 0.000 2.046e+04 !ref:!walker, r. w., 22nd symposium (international) on combustion !ref:seattle, august, 1988 nc3h7o2+c4h10<=>nc3h7o2h+sc4h9 1.120e+13 0.000 1.770e+04 !ref:analogy to c2h6+ho2 ic3h7o2+c4h10<=>ic3h7o2h+pc4h9 1.700e+13 0.000 2.046e+04 !ref:!walker, r. w., 22nd symposium (international) on combustion !ref:seattle, august, 1988 ic3h7o2+c4h10<=>ic3h7o2h+sc4h9 1.120e+13 0.000 1.770e+04 !ref:analogy to c2h6+ho2 pc4h9o2+c3h8<=>pc4h9o2h+nc3h7 1.700e+13 0.000 2.046e+04 !ref:walker, r. w., reaction kinetics, vol. 1, s. p. r. chemical society, 1975 pc4h9o2+c3h8<=>pc4h9o2h+ic3h7 2.000e+12 0.000 1.700e+04 !ref:analogy to c2h6+ho2 pc4h9o2+c4h10<=>pc4h9o2h+pc4h9 1.700e+13 0.000 2.046e+04 !ref:walker, r. w., 22nd symposium (international) on combustion !ref:seattle, august, 1988 pc4h9o2+c4h10<=>pc4h9o2h+sc4h9 1.120e+13 0.000 1.770e+04 !ref:analogy to c2h6+ho2 sc4h9o2+c3h8<=>sc4h9o2h+nc3h7 1.700e+13 0.000 2.046e+04 !ref:walker, r. w., reaction kinetics, vol. 1, s. p. r. chemical society, 1975 sc4h9o2+c3h8<=>sc4h9o2h+ic3h7 2.000e+12 0.000 1.700e+04 !analogy to c2h6+ho2 sc4h9o2+c4h10<=>sc4h9o2h+pc4h9 1.700e+13 0.000 2.046e+04 !ref:walker, r. w., 22nd symposium (international) on combustion !ref:seattle, august, 1988 sc4h9o2+c4h10<=>sc4h9o2h+sc4h9 1.120e+13 0.000 1.770e+04 !HENRY!!!!! !should this be a duplicate?? !not in hct input?? !ref:D.M. Matheu, W.H. Green Jr., J.M. Grenda, Int. J. Chem. Kinet. 35 (2003) 95-119. pc4h9<=>sc4h9 3.560e+10 0.880 3.730e+04 dup pc4h9<=>sc4h9 3.800e+10 0.670 3.660e+04 !rev/ 2.586e+09 1.008 3.911e+04 / dup !HENRY !ref: c2h5+c2h4<=>pc4h9 1.320e+04 2.480 6.130e+03 c3h6+ch3<=>sc4h9 1.760e+04 2.480 6.130e+03 c4h8-1+h<=>pc4h9 2.500e+11 0.510 2.620e+03 c4h8-2+h<=>sc4h9 2.500e+11 0.51 2.620e+03 c4h8-1+h<=>sc4h9 4.240e+11 0.51 1.230e+03 !ref:Based on Klippenstein et al. n,ic3h7 + o2 pc4h9+o2<=>c4h8-1+ho2 8.370e-01 3.590 1.196e+04 sc4h9+o2<=>c4h8-1+ho2 5.350e-01 3.710 9.322e+03 sc4h9+o2<=>c4h8-2+ho2 1.07 3.71 9.322e+03 !ref:westbrook and pitz estimate (1983). !c3h5-a+ch3<=>c4h8-1 1.350e+13 0.000 0.000e+00 c2h3+c2h5<=>c4h8-1 9.000e+12 0.000 0.000e+00 !ref:laskin et al. ijck 32 589-614 2000 c3h5-a+ch3(+m)<=>c4h8-1(+m) 1.00e+14 -0.32 -262.3 low / 3.91e+60 -12.81 6250.0 / troe / 0.104 1606.0 60000.0 6118.4 / h2/2/ h2o/6/ ch4/2/ co/1.5/ co2/2/ c2h6/3/ ar/0.7/ !ref:allara, d. l. and shaw, r., j. phys. chem. ref. data 9, 523 (1980) h+c4h71-3<=>c4h8-1 5.000e+13 0.000 0.000e+00 !ref:estimate c4h8-1+o2<=>c4h71-3+ho2 2.000e+13 0.000 3.719e+04 !HENRY ref? !ref: c4h8-1+o<=>c4h71-3+oh 1.750e+11 0.700 5.884e+03 c4h8-2+o<=>c4h71-3+oh 2.190e+11 0.810 7.550e+03 !HENRY ref? !ref:Tsang '91 c4h8-1+h<=>c4h71-3+h2 1.730e+05 2.500 2.492e+03 !ref:Estimate c4h8-1+h<=>c4h71-4+h2 6.651e+05 2.540 6.756e+03 !ref:based on 0.5 * c2h4 + oh = c2h3 + h2o c4h8-1+oh<=>c4h71-1+h2o 9.000e+05 2.000 2.500e+03 !ref:Estimate c4h8-1+oh<=>c4h71-2+h2o 2.220e+06 2.000 1.451e+03 !HENRY ref? !ref:Tsang '91 c4h8-1+oh<=>c4h71-3+h2o 3.120e+06 2.000 -2.980e+02 !estimate c4h8-1+oh<=>c4h71-4+h2o 5.270e+09 0.970 1.586e+03 !HENRY ref? !ref:Tsang '91 c4h8-1+ch3<=>c4h71-3+ch4 2.210e+00 3.500 5.675e+03 !estimate c4h8-1+ch3<=>c4h71-4+ch4 4.520e-01 3.650 7.154e+03 !HENRY ref? !ref:Tsang '91 c4h8-1+ho2<=>c4h71-3+h2o2 2.700e+04 0.700 5.884e+03 !Estimate c4h8-1+ho2<=>c4h71-4+h2o2 2.380e+03 2.550 1.649e+04 !HENRY ref? !ref:Tsang '91 c4h8-1+ch3o2<=>c4h71-3+ch3o2h 2.700e+04 0.700 5.884e+03 !Estimate c4h8-1+ch3o2<=>c4h71-4+ch3o2h 2.380e+03 2.550 1.649e+04 c4h8-1+ch3o<=>c4h71-3+ch3oh 4.000e+01 2.900 8.609e+03 c4h8-1+ch3o<=>c4h71-4+ch3oh 2.170e+11 0.000 6.458e+03 !ref:dechaux, j.c., oxid. comm. 2, 95 (1981) c4h8-1+ch3co3<=>c4h71-3+ch3co3h 1.000e+11 0.000 8.000e+03 !!allara, d. l. and shaw, r., j. phys. chem. ref. data 9, 523 (1980) c4h8-1+c3h5-a<=>c4h71-3+c3h6 7.900e+10 0.000 1.240e+04 !ref:allara, d. l. and edelson, d., int. j. chem. kinet. 7, 479 (1975). c4h71-3+c4h71-3<=>c4h8-1+c4h6 1.600e+12 0.000 0.000e+00 !pitz estimate c4h8-1+c2h5o2<=>c4h71-3+c2h5o2h 1.400e+12 0.000 1.490e+04 c4h8-1+nc3h7o2<=>c4h71-3+nc3h7o2h 1.400e+12 0.000 1.490e+04 c4h8-1+ic3h7o2<=>c4h71-3+ic3h7o2h 1.400e+12 0.000 1.490e+04 c4h8-1+pc4h9o2<=>c4h71-3+pc4h9o2h 1.400e+12 0.000 1.490e+04 c4h8-1+sc4h9o2<=>c4h71-3+sc4h9o2h 1.400e+12 0.000 1.490e+04 c4h8-1+ch3o2<=>c4h8o1-2+ch3o 1.000e+12 0.000 1.434e+04 !ref:allara and shaw, 1980, parallel h+c4h71-3<=>c4h8-2 5.000e+13 0.00 0.000e+00 !estimate c4h8-2+o2<=>c4h71-3+ho2 4.000e+13 0.000 3.939e+04 !HENRY ref? !ref:Tsang '91 !ref:plus difference between 1o and 2o in alkane c4h8-2+h<=>c4h71-3+h2 4.440e+04 2.810 4.414e+03 c4h8-2+oh<=>c4h71-3+h2o 5.100e+08 1.400 1.250e+03 c4h8-2+ch3<=>c4h71-3+ch4 7.140e+00 3.570 7.642e+03 c4h8-2+ho2<=>c4h71-3+h2o2 5.940e+04 2.570 1.614e+04 c4h8-2+ch3o2<=>c4h71-3+ch3o2h 5.940e+04 2.570 1.614e+04 !ref:estimate c4h8-2+ch3o<=>c4h71-3+ch3oh 1.800e+01 2.950 1.199e+04 !ref:!twice rate of c3h6+ho2 c4h8-2+c2h5o2<=>c4h71-3+c2h5o2h 3.200e+12 0.000 1.490e+04 c4h8-2+nc3h7o2<=>c4h71-3+nc3h7o2h 3.200e+12 0.000 1.490e+04 c4h8-2+ic3h7o2<=>c4h71-3+ic3h7o2h 3.200e+12 0.000 1.490e+04 c4h8-2+pc4h9o2<=>c4h71-3+pc4h9o2h 3.200e+12 0.000 1.490e+04 c4h8-2+sc4h9o2<=>c4h71-3+sc4h9o2h 3.200e+12 0.000 1.490e+04 !ref:analogy to c3h6+ho2 c4h8-1+ho2<=>c4h8o1-2+oh 1.000e+12 0.000 1.434e+04 !ref:!walker, r. w., 22nd symposium (international) on combustion !ref:seattle, august, 1988 c4h8-2+ho2<=>c4h8o2-3+oh 5.620e+11 0.000 1.231e+04 c4h8-2+ch3o2<=>c4h8o2-3+ch3o 5.620e+11 0.000 1.231e+04 !ref:tully, private communication, 1986. !c4h8-1+oh<=>pc4h8oh 4.750e+12 0.000 -7.820e+02 !mani removed since in butanol submech !c4h8-2+oh<=>sc4h8oh 4.750e+12 0.000 -7.820e+02 !mani removed since in butanol submech !estimate !pc4h8oh+o2<=>c4h8oh-1o2 2.000e+12 0.000 0.000e+00 !mani removed since in butanol submech !sc4h8oh+o2<=>c4h8oh-2o2 2.000e+12 0.000 0.000e+00 !mani removed since in butanol submech !ref:analogy to propene !c4h8oh-1o2=>c2h5cho+ch2o+oh 1.000e+16 0.000 2.500e+04 !mani removed since in butanol submech !c4h8oh-2o2=>oh+ch3cho+ch3cho 1.000e+16 0.000 2.500e+04 !mani removed since in butanol submech !Curran estimate c2h2+c2h5<=>c4h71-1 2.000e+11 0.00 7.800e+03 c3h4-a+ch3<=>c4h71-2 2.000e+11 0.00 7.800e+03 c2h4+c2h3<=>c4h71-4 2.000e+11 0.00 7.800e+03 c3h4-p+ch3<=>c4h72-2 1.0e+11 0.0 7800.0 !ref:!allara, d. l. and shaw, r., j. phys. chem. ref. data 9, 523 (1980) c4h6+h<=>c4h71-3 4.000e+13 0.000 1.300e+03 !ref:estimate c4h71-3+c2h5<=>c4h8-1+c2h4 2.590e+12 0.000 -1.310e+02 c4h71-3+ch3o<=>c4h8-1+ch2o 2.410e+13 0.000 0.000e+00 c4h71-3+o<=>c2h3cho+ch3 6.030e+13 0.000 0.000e+00 c4h71-3+ho2<=>c4h7o+oh 9.640e+12 0.000 0.000e+00 c4h71-3+ch3o2<=>c4h7o+ch3o 9.640e+12 0.000 0.000e+00 !HENRY full ref? !ref:edelson and allara, 1980 c3h5-a+c4h71-3<=>c3h6+c4h6 6.310e+12 0.000 0.000e+00 !ref:baldwin, bennett, and walker, jcs faraday i, 76, 2396 (1980) c4h71-3+o2<=>c4h6+ho2 1.000e+09 0.000 0.000e+00 !ref:allara, d. l. and shaw, r., j. phys. chem. ref. data 9, 523 (1980) h+c4h71-3<=>c4h6+h2 3.160e+13 0.000 0.000e+00 !HENRY full ref? !ref:edelson and allara, 1980 c2h5+c4h71-3<=>c4h6+c2h6 3.980e+12 0.000 0.000e+00 c2h3+c4h71-3<=>c2h4+c4h6 3.980e+12 0.000 0.000e+00 !ref:analogy to ch3o2+ch3 c4h71-3+c2h5o2<=>c4h7o+c2h5o 3.800e+12 0.000 -1.200e+03 ic3h7o2+c4h71-3<=>ic3h7o+c4h7o 3.800e+12 0.000 -1.200e+03 nc3h7o2+c4h71-3<=>nc3h7o+c4h7o 3.800e+12 0.000 -1.200e+03 !HENRY full ref? !ref:analogy to batt's rate for s-butoxy decomposition c4h7o<=>ch3cho+c2h3 7.940e+14 0.000 1.900e+04 c4h7o<=>c2h3cho+ch3 7.940e+14 0.000 1.900e+04 !ref:laskin et al. ijck 32 589-614 2000 c4h6<=>c4h5-i+h 5.70e+36 -6.27 112353. c4h6<=>c4h5-n+h 5.30e+44 -8.62 123608. c4h6<=>c4h4+h2 2.50e+15 0.0 94700.0 c4h6+h<=>c4h5-n+h2 1.33e+06 2.53 12240.0 c4h6+h<=>c4h5-i+h2 6.65e+05 2.53 9240.0 !!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!!!!! !c4h6+h = c2h4+c2h3 1.46e+30 -4.34 21647.0 !97wan/fre 1 atm !c4h6+h<=>c2h4+c2h3 5.45e+30 -4.51 21877.0 !97wan/fre 10 atm c4h6+h<=>c2h4+c2h3 1.46e+30 -4.34 21647.0 PLOG / 1.0 1.46e+30 -4.34 21647.0 / PLOG / 10.0 5.45e+30 -4.51 21877.0 / c4h6+h<=>c3h4-p+ch3 2.00e+12 0.0 7000.0 c4h6+h<=>c3h4-a+ch3 2.00e+12 0.0 7000.0 c4h6+o<=>c4h5-n+oh 0.75e+07 1.900 3740.0 c4h6+o<=>c4h5-i+oh 0.75e+07 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 1.0e+08 1.45 -860.0 !ref:reduced the ch3chchco channel to keep the total k the same. c4h6+o<=>ch3chchco+h 0.5e+08 1.45 -860.0 c4h6+o<=>ch2chchcho+h 4.5e+08 1.45 -860.0 c4h6+oh<=>c4h5-n+h2o 6.20e+06 2.0 3430.0 c4h6+oh<=>c4h5-i+h2o 3.10e+06 2.0 430.0 c4h6+ho2<=>c4h6o25+oh 1.20e+12 0.0 14000.0 c4h6+ho2<=>c2h3choch2+oh 4.80e+12 0.0 14000.0 c4h6+ch3<=>c4h5-n+ch4 2.00e+14 0.0 22800.0 c4h6+ch3<=>c4h5-i+ch4 1.00e+14 0.0 19800.0 c4h6+c2h3<=>c4h5-n+c2h4 5.00e+13 0.0 22800.0 c4h6+c2h3<=>c4h5-i+c2h4 2.50e+13 0.0 19800.0 c4h6+c3h3<=>c4h5-n+c3h4-a 1.00e+13 0.0 22500.0 c4h6+c3h3<=>c4h5-i+c3h4-a 0.50e+13 0.0 19500.0 c4h6+c3h5-a<=>c4h5-n+c3h6 1.00e+13 0.0 22500.0 c4h6+c3h5-a<=>c4h5-i+c3h6 0.50e+13 0.0 19500.0 !!!!!!!!!!!!! pressure dependance !!!!!!!!!!!!!!!!!!!!! !c4h71-4 = c4h6+h 2.48e+53 -12.30 52000.0 ! 1atm !c4h71-4<=>c4h6+h 1.85E+48 -10.50 51770.0 !97WAN/FRE 10 atm c4h71-4<=>c4h6+h 2.48e+53 -12.30 52000.0 PLOG / 1.0 2.48e+53 -12.30 52000.0 / PLOG / 10.0 1.85E+48 -10.50 51770.0 / c2h3+c2h2<=>c4h4+h 7.20E+13 -0.48 6100. PLOG / 1.32e-2 7.20E+13 -0.48 6100. / PLOG / 2.63e-2 5.00E+14 -0.71 6700. / PLOG / 0.12 4.60E+16 -1.25 8400. / PLOG / 1.0 2.00E+18 -1.68 10600. / PLOG / 10.0 4.90E+16 -1.13 11800. / c2h3+c2h2<=>c4h5-n 1.10E+31 -7.14 5600. PLOG / 1.32e-2 1.10E+31 -7.14 5600. / PLOG / 2.63e-2 1.10E+32 -7.33 6200. / PLOG / 0.12 2.40E+31 -6.95 5600. / PLOG / 1.0 9.30E+38 -8.76 12000. / PLOG / 10.0 8.10E+37 -8.09 13400. / c2h3+c2h2<=>c4h5-i 5.00E+34 -8.42 7900. PLOG / 1.32e-2 5.00E+34 -8.42 7900. / PLOG / 2.63e-2 2.10E+36 -8.78 9100. / PLOG / 0.12 1.00E+37 -8.77 9800. / PLOG / 1.0 1.60E+46 -10.98 18600. / PLOG / 10.0 5.10E+53 -12.64 28800. / c2h3+c2h3<=>c4h6 7.00E+57 -13.82 17629. PLOG / 2.63e-2 7.00E+57 -13.82 17629. / PLOG / 0.12 1.50E+52 -11.97 16056. / PLOG / 1.0 1.50E+42 -8.84 12483. / c2h3+c2h3<=>c4h5-i+h 1.50E+30 -4.95 12958. PLOG / 2.63e-2 1.50E+30 -4.95 12958. / PLOG / 0.12 7.20E+28 -4.49 14273. / PLOG / 1.0 1.20E+22 -2.44 13654. / c2h3+c2h3<=>c4h5-n+h 1.10E+24 -3.28 12395. PLOG / 2.63e-2 1.10E+24 -3.28 12395. / PLOG / 0.12 4.60E+24 -3.38 14650. / PLOG / 1.0 2.40E+20 -2.04 15361. / c4h5-n<=>c4h5-i 2.40E+60 -16.08 47500. PLOG / 1.32e-2 2.40E+60 -16.08 47500. / PLOG / 2.63e-2 1.30E+62 -16.38 49600. / PLOG / 0.12 4.90E+66 -17.26 55400. / PLOG / 1.0 1.50E+67 -16.89 59100. / PLOG / 10.0 2.00E+60 -14.46 58600. / c4h5-n+h<=>c4h5-i+h 3.1e+26 -3.35 17423. c4h5-n+h<=>c4h4+h2 1.5e+13 0.00 0. c4h5-n+oh<=>c4h4+h2o 2.0e+12 0.00 0. c4h5-n+hco<=>c4h6+co 5.00e+12 0.0 0. c4h5-n+ho2=>c2h3+ch2co+oh 6.60e+12 0.0 0. c4h5-n+h2o2<=>c4h6+ho2 1.21e+10 0.0 -596. c4h5-n+ho2<=>c4h6+o2 6.00e+11 0.0 0. c4h5-n+o2<=>ch2chchcho+o 3.00e+11 0.29 11. c4h5-n+o2<=>hco+c2h3cho 9.20e+16 -1.39 1010. c4h5-i+h<=>c4h4+h2 3.0e+13 0.00 0. c4h5-i+h<=>c3h3+ch3 2.00e+13 0.0 2000.0 c4h5-i+oh<=>c4h4+h2o 4.0e+12 0.00 0. c4h5-i+hco<=>c4h6+co 5.00e+12 0.0 0. c4h5-i+ho2<=>c4h6+o2 6.000e+11 0.00 0. c4h5-i+ho2=>c2h3+ch2co+oh 6.60e+12 0.0 0. c4h5-i+h2o2<=>c4h6+ho2 1.21e+10 0.000 -596. c4h5-i+o2<=>ch2co+ch2cho 2.16e+10 0.00 2500. c4h5-2<=>c4h5-i 1.5e+67 -16.89 59100. c4h5-2+h<=>c4h5-i+h 3.1e+26 -3.35 17423. c4h5-2+ho2=>oh+c2h2+ch3co 8.00e+11 0.0 0. c4h5-2+o2<=>ch3co+ch2co 2.16e+10 0.00 2500. c4h612<=>c4h5-i+h 4.20e+15 0.0 92600.0 c4h612+h<=>c4h6+h 2.00e+13 0.0 4000.0 c4h612+h<=>c4h5-i+h2 1.70e+05 2.5 2490.0 c4h612+h<=>c3h4-a+ch3 2.00e+13 0.0 2000.0 c4h612+h<=>c3h4-p+ch3 2.00e+13 0.0 2000.0 c4h612+ch3<=>c4h5-i+ch4 7.00e+13 0.0 18500.0 c4h612+o<=>ch2co+c2h4 1.20e+08 1.65 327.0 c4h612+o<=>c4h5-i+oh 1.80e+11 0.70 5880.0 c4h612+oh<=>c4h5-i+h2o 3.10e+06 2.00 -298.0 c4h612<=>c4h6 3.00e+13 0.0 65000.0 c4h6-2<=>c4h6 3.00e+13 0.00 65000.00 c4h6-2<=>c4h612 3.00e+13 0.00 67000.00 c4h6-2+h<=>c4h612+h 2.00e+13 0.0 4000.0 c4h6-2+h<=>c4h5-2+h2 3.40e+05 2.5 2490.0 c4h6-2+h<=>ch3+c3h4-p 2.60e+5 2.500 1000.00 c4h6-2<=>h+c4h5-2 5.00e+15 0.00 87300.00 c4h6-2+ch3<=>c4h5-2+ch4 1.40e+14 0.0 18500.0 c2h3choch2<=>c4h6o23 2.00e+14 0.0 50600.00 c4h6o23<=>ch3chchcho 1.95e+13 0.0 49400.00 c4h6o23<=>c2h4+ch2co 5.75e+15 0.0 69300.00 c4h6o23<=>c2h2+c2h4o1-2 1.00e+16 0.0 75800.00 c4h6o25<=>c4h4o+h2 5.30e+12 0.0 48500.00 c4h4o<=>co+c3h4-p 1.78e+15 0.0 77500.00 c4h4o<=>c2h2+ch2co 5.01e+14 0.0 77500.00 ch3chchcho<=>c3h6+co 3.90e+14 0.0 69000.0 ch3chchcho+h<=>ch2chchcho+h2 1.70e+5 2.5 2490.00 ch3chchcho+h<=>ch3chchco+h2 1.00e+5 2.5 2490.00 ch3chchcho+h<=>ch3+c2h3cho 4.00e+21 -2.390 11180.00 ch3chchcho+h<=>c3h6+hco 4.00e+21 -2.390 11180.00 ch3chchcho+ch3<=>ch2chchcho+ch4 2.10e+00 3.50 5675.0 ch3chchcho+ch3<=>ch3chchco+ch4 1.10e+00 3.50 5675.0 ch3chchcho+c2h3<=>ch2chchcho+c2h4 2.210e+00 3.50 4682.00 ch3chchcho+c2h3<=>ch3chchco+c2h4 1.110e+00 3.50 4682.00 ch3chchco<=>c3h5-s+co 1.00e14 0.0 30000.00 ch3chchco+h<=>ch3chchcho 1.00e+14 0.0 00.0 ch2chchcho<=>c3h5-a+co 1.00e14 0.0 25000.00 ch2chchcho+h<=>ch3chchcho 1.00e+14 0.0 00.0 !c4h4+h<=>c4h5-n 1.30e+51 -11.92 16500. !c4h4+h<=>c4h5-i 4.90e+51 -11.92 17700. c4h4+h<=>c4h5-n 1.20E+51 -12.57 12300. PLOG / 1.32e-2 1.20E+51 -12.57 12300. / PLOG / 2.63e-2 4.20E+50 -12.34 12500. / PLOG / 0.12 1.10E+50 -11.94 13400. / PLOG / 1.0 1.30E+51 -11.92 16500. / PLOG / 10.0 6.20E+45 -10.08 15800. / c4h4+h<=>c4h5-i 6.10E+53 -13.19 14200. PLOG / 1.32e-2 6.10E+53 -13.19 14200. / PLOG / 2.63e-2 9.60E+52 -12.85 14300. / PLOG / 0.12 2.10E+52 -12.44 15500. / PLOG / 1.0 4.90E+51 -11.92 17700. / PLOG / 10.0 1.50E+48 -10.58 18800. / c4h4+h<=>c4h3-n+h2 6.65e+05 2.53 12240.0 c4h4+h<=>c4h3-i+h2 3.33e+05 2.53 9240.0 c4h4+oh<=>c4h3-n+h2o 3.10e+07 2.0 3430.0 c4h4+oh<=>c4h3-i+h2o 1.55e+07 2.0 430.0 c4h4+o<=>c3h3+hco 6.0e+08 1.45 -860.0 !c3h2+ch3<=>c4h4+h 5.00e+12 0.0 0.0 c3h3+hcco<=>c4h4+co 2.50e+13 0.0 0.0 c3h3+ch<=>c4h3-i+h 5.00e+13 0.0 0.0 c3h3+ch2<=>c4h4+h 5.00e+13 0.0 0.0 c3h3+ch3(+m)<=>c4h612(+m) 1.50e+12 0.0 0.0 low /2.60e+57 -11.94 9770.0/ troe /0.175 1340.6 60000.0 9769.8/ h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ ar/0.7/ c2h2+c2h(+m)<=>c4h3-n(+m) 8.300e+10 0.899 -363.00 !92wan low / 1.240e+31 -4.718 1871.00 / troe / 1.0 100. 5613. 13387. / h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ c2h2/2.5/ c2h4/2.5/ c4h3-n<=>c4h3-i 4.10e+43 -9.49 53000.0 c4h3-n+h<=>c4h3-i+h 2.50e+20 -1.67 10800.0 c4h3-n+h<=>c2h2+h2cc 6.30e+25 -3.34 10014.0 c4h3-n+h<=>c4h4 2.00e+47 -10.26 13070.0 c4h3-n+h<=>c4h2+h2 3.00e+13 0.00 0.0 c4h3-n+oh<=>c4h2+h2o 2.00e+12 0.00 0.0 !c3h2+ch2<=>c4h3-n+h 5.00e+13 0.0 0.0 !c3h2+hcco<=>c4h3-n+co 1.00e+13 0.0 0.0 c2h2+c2h(+m)<=>c4h3-i(+m) 8.300e+10 0.899 -363.00 !92wan low / 1.240e+31 -4.718 1871.00 / troe /1.0 100. 5613. 13387. / h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ c2h2/2.5/ c2h4/2.5/ c4h3-i+h<=>c2h2+h2cc 2.80e+23 -2.55 10780.0 c4h3-i+h<=>c4h4 3.40e+43 -9.01 12120.0 c4h3-i+h<=>c4h2+h2 6.00e+13 0.00 0.0 c4h3-i+oh<=>c4h2+h2o 4.00e+12 0.00 0.0 c4h3-i+o2<=>hcco+ch2co 7.86e+16 -1.80 0.0 !ref:ziegler et al. j. anal.apply.pyrolysis 73 212-230 (2005) c4h3-i+ch2<=>c3h4-a+c2h 2.0e+13 0.0 0.0 !ref:laskin et al. ijck 32 589-614 2000 c2h2+c2h<=>c4h2+h 9.600e+13 0.000 0.00 !91shi/mic, 92kos/fuk, 93far/mor c4h2+h<=>c4h3-n 1.10e+42 -8.72 15300.0 c4h2+h<=>c4h3-i 1.10e+30 -4.92 10800.0 !c4h2+o<=>c3h2+co 2.70e+13 0.0 1720.0 c4h2+oh<=>h2c4o+h 6.60e+12 0.0 -410.0 !c3h2+ch<=>c4h2+h 5.00e+13 0.0 0.0 h2c4o+h<=>c2h2+hcco 5.00e+13 0.0 3000.0 h2c4o+oh<=>ch2co+hcco 1.00e+07 2.0 2000.0 !h2cc+h<=>c2h2+h 1.000E+14 0.00 0.00 !h2cc+oh<=>ch2co+h 2.000E+13 0.00 0.00 !h2cc+o2<=>hco+hco 1.000E+13 0.00 0.00 h2cc+c2h2(+m)<=>c4h4(+m) 3.500E+05 2.055 -2400.00 low /1.400e+60 -12.599 7417.00 / troe /0.980 56.0 580.0 4164.0 / h2/2.0/ h2o/6.0/ ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ c2h2/3.00/ c2h4/3.00/ h2cc+c2h4<=>c4h6 1.00e+12 0.0 0.0 !wkm 22/04/2010 !c4h6<=>c2h3+c2h3 4.027e+19 -1.000 9.815e+04 !rev/ 1.260e+13 0.000 0.000e+00 / !define in reverse !HENRY ref? !!ref: !c2h3+c2h3<=>c4h6 1.260e+13 0.000 0.000e+00 !wkm 19/04/2010 !estimated !c4h6+oh<=>c2h5+ch2co 1.000e+12 0.000 0.000e+00 !c4h6+oh<=>ch2o+c3h5-a 1.000e+12 0.000 0.000e+00 !c4h6+oh<=>c2h3+ch3cho 1.000e+12 0.000 0.000e+00 !wkm 19/04/2010 !c4h6+o<=>c2h4+ch2co 1.000e+12 0.000 0.000e+00 !c4h6+o<=>ch2o+c3h4-a 1.000e+12 0.000 0.000e+00 !!ref:benson, s. w., and haugen, g. r., j. phys. chem. 71, 1735 (1967). !c2h3+c2h4<=>c4h6+h 5.000e+11 0.000 7.300e+03 !ref:westbrook estimate c4h8o1-2+oh=>ch2o+c3h5-a+h2o 5.000e+12 0.000 0.000e+00 c4h8o1-2+h=>ch2o+c3h5-a+h2 5.000e+12 0.000 0.000e+00 c4h8o1-2+o=>ch2o+c3h5-a+oh 5.000e+12 0.000 0.000e+00 c4h8o1-2+ho2=>ch2o+c3h5-a+h2o2 1.000e+13 0.000 1.500e+04 c4h8o1-2+ch3o2=>ch2o+c3h5-a+ch3o2h 1.000e+13 0.000 1.900e+04 c4h8o1-2+ch3=>ch2o+c3h5-a+ch4 2.000e+11 0.000 1.000e+04 c4h8o1-3+oh=>ch2o+c3h5-a+h2o 5.000e+12 0.000 0.000e+00 c4h8o1-3+h=>ch2o+c3h5-a+h2 5.000e+12 0.000 0.000e+00 c4h8o1-3+o=>ch2o+c3h5-a+oh 5.000e+12 0.000 0.000e+00 c4h8o1-3+ho2=>ch2o+c3h5-a+h2o2 1.000e+13 0.000 1.500e+04 c4h8o1-3+ch3o2=>ch2o+c3h5-a+ch3o2h 1.000e+13 0.000 1.900e+04 c4h8o1-3+ch3=>ch2o+c3h5-a+ch4 2.000e+11 0.000 1.000e+04 c4h8o1-4+oh=>ch2o+c3h5-a+h2o 5.000e+12 0.000 0.000e+00 c4h8o1-4+h=>ch2o+c3h5-a+h2 5.000e+12 0.000 0.000e+00 c4h8o1-4+o=>ch2o+c3h5-a+oh 5.000e+12 0.000 0.000e+00 c4h8o1-4+ho2=>ch2o+c3h5-a+h2o2 1.000e+13 0.000 1.500e+04 c4h8o1-4+ch3o2=>ch2o+c3h5-a+ch3o2h 1.000e+13 0.000 1.900e+04 c4h8o1-4+ch3=>ch2o+c3h5-a+ch4 2.000e+11 0.000 1.000e+04 c4h8o2-3+oh=>ch2o+c3h5-a+h2o 5.000e+12 0.000 0.000e+00 c4h8o2-3+h=>ch2o+c3h5-a+h2 5.000e+12 0.000 0.000e+00 c4h8o2-3+o=>ch2o+c3h5-a+oh 5.000e+12 0.000 0.000e+00 c4h8o2-3+ho2=>ch2o+c3h5-a+h2o2 1.000e+13 0.000 1.500e+04 c4h8o2-3+ch3o2=>ch2o+c3h5-a+ch3o2h 1.000e+13 0.000 1.900e+04 c4h8o2-3+ch3=>ch2o+c3h5-a+ch4 2.000e+11 0.000 1.000e+04 !sb 21/10/2011 pc4h9o2<=>pc4h9+o2 2.849e+20 -1.642 3.593e+04 !rev/ 4.520e+12 0.000 0.000e+00 / sc4h9o2<=>sc4h9+o2 4.329e+22 -2.216 3.816e+04 !rev/ 7.540e+12 0.000 0.000e+00 / !!ref:estimate !pc4h9+o2<=>pc4h9o2 4.520e+12 0.000 0.000e+00 !sc4h9+o2<=>sc4h9o2 7.540e+12 0.000 0.000e+00 !ref:analogy to ch2o+ho2 sc4h9o2+ch2o<=>sc4h9o2h+hco 5.600e+12 0.000 1.360e+04 sc4h9o2+ch3cho<=>sc4h9o2h+ch3co 2.800e+12 0.000 1.360e+04 !HENRY ref?? !ref:estimate sc4h9o2+ho2<=>sc4h9o2h+o2 1.750e+10 0.000 -3.275e+03 ic3h7o2+pc4h9<=>ic3h7o+pc4h9o 7.000e+12 0.000 -1.000e+03 ic3h7o2+sc4h9<=>ic3h7o+sc4h9o 7.000e+12 0.000 -1.000e+03 nc3h7o2+pc4h9<=>nc3h7o+pc4h9o 7.000e+12 0.000 -1.000e+03 nc3h7o2+sc4h9<=>nc3h7o+sc4h9o 7.000e+12 0.000 -1.000e+03 sc4h9o2+sc4h9o2=>o2+sc4h9o+sc4h9o 1.400e+16 -1.610 1.860e+03 sc4h9o2+nc3h7o2=>sc4h9o+nc3h7o+o2 1.400e+16 -1.610 1.860e+03 sc4h9o2+ic3h7o2=>sc4h9o+ic3h7o+o2 1.400e+16 -1.610 1.860e+03 sc4h9o2+c2h5o2=>sc4h9o+c2h5o+o2 1.400e+16 -1.610 1.860e+03 sc4h9o2+ch3o2=>sc4h9o+ch3o+o2 1.400e+16 -1.610 1.860e+03 sc4h9o2+ch3co3=>sc4h9o+ch3co2+o2 1.400e+16 -1.610 1.860e+03 !wkm 22/04/2010 !should be completely removed !pc4h9o2+ho2<=>pc4h9o+oh+o2 1.400e-14 -1.610 1.860e+03 !rev/ 0.000e+00 0.000 0.000e+00 / !sc4h9o2+ho2<=>sc4h9o+oh+o2 1.400e-14 -1.610 1.860e+03 !rev/ 0.000e+00 0.000 0.000e+00 / !ref:Tsang & Hampson, Methane, J. Phys. Chem. Ref. Data, vol 15, 1986 h2+pc4h9o2<=>h+pc4h9o2h 3.010e+13 0.000 2.603e+04 h2+sc4h9o2<=>h+sc4h9o2h 3.010e+13 0.000 2.603e+04 !ref:westbrook estimate c2h6+pc4h9o2<=>c2h5+pc4h9o2h 1.700e+13 0.000 2.046e+04 c2h6+sc4h9o2<=>c2h5+sc4h9o2h 1.700e+13 0.000 2.046e+04 pc4h9o2+c2h5cho<=>pc4h9o2h+c2h5co 2.000e+11 0.000 9.500e+03 sc4h9o2+c2h5cho<=>sc4h9o2h+c2h5co 2.000e+11 0.000 9.500e+03 !ref:Estimate sc4h9o2+ch3<=>sc4h9o+ch3o 7.000e+12 0.000 -1.000e+03 sc4h9o2+c2h5<=>sc4h9o+c2h5o 7.000e+12 0.000 -1.000e+03 sc4h9o2+ic3h7<=>sc4h9o+ic3h7o 7.000e+12 0.000 -1.000e+03 sc4h9o2+nc3h7<=>sc4h9o+nc3h7o 7.000e+12 0.000 -1.000e+03 sc4h9o2+pc4h9<=>sc4h9o+pc4h9o 7.000e+12 0.000 -1.000e+03 sc4h9o2+sc4h9<=>sc4h9o+sc4h9o 7.000e+12 0.000 -1.000e+03 sc4h9o2+c3h5-a<=>sc4h9o+c3h5o 7.000e+12 0.000 -1.000e+03 !ref:analogy to ch2o+ho2 pc4h9o2+ch2o<=>pc4h9o2h+hco 5.600e+12 0.000 1.360e+04 !ref:half of ch2o+ho2 pc4h9o2+ch3cho<=>pc4h9o2h+ch3co 2.800e+12 0.000 1.360e+04 !ref:tsang, jpc ref. data, 16:471 (1987) pc4h9o2+ho2<=>pc4h9o2h+o2 1.750e+10 0.000 -3.275e+03 !ref:analogy to c3h6+ho2 c3h6+pc4h9o2<=>c3h5-a+pc4h9o2h 3.240e+11 0.000 1.490e+04 c3h6+sc4h9o2<=>c3h5-a+sc4h9o2h 3.240e+11 0.000 1.490e+04 !ref:analogy to c2h4+ho2 c2h4+pc4h9o2<=>c2h3+pc4h9o2h 1.130e+13 0.000 3.043e+04 c2h4+sc4h9o2<=>c2h3+sc4h9o2h 1.130e+13 0.000 3.043e+04 !ref:analogy to ch3oh+ho2 ch3oh+pc4h9o2<=>ch2oh+pc4h9o2h 6.300e+12 0.000 1.936e+04 ch3oh+sc4h9o2<=>ch2oh+sc4h9o2h 6.300e+12 0.000 1.936e+04 !ref:half of ch2o+ho2 c2h3cho+pc4h9o2<=>c2h3co+pc4h9o2h 2.800e+12 0.000 1.360e+04 c2h3cho+sc4h9o2<=>c2h3co+sc4h9o2h 2.800e+12 0.000 1.360e+04 !ref:analogy to ch4+ho2 ch4+pc4h9o2<=>ch3+pc4h9o2h 1.120e+13 0.000 2.464e+04 ch4+sc4h9o2<=>ch3+sc4h9o2h 1.120e+13 0.000 2.464e+04 !ref:estimate c4h71-3+pc4h9o2<=>c4h7o+pc4h9o 7.000e+12 0.000 -1.000e+03 c4h71-3+sc4h9o2<=>c4h7o+sc4h9o 7.000e+12 0.000 -1.000e+03 !ref:analogy to h2o2+ch3o2=ho2+ch3o2h h2o2+pc4h9o2<=>ho2+pc4h9o2h 2.400e+12 0.000 1.000e+04 h2o2+sc4h9o2<=>ho2+sc4h9o2h 2.400e+12 0.000 1.000e+04 !HENRY ref? !ref: pc4h9o2+pc4h9o2=>o2+pc4h9o+pc4h9o 1.400e+16 -1.610 1.860e+03 pc4h9o2+sc4h9o2=>pc4h9o+sc4h9o+o2 1.400e+16 -1.610 1.860e+03 pc4h9o2+nc3h7o2=>pc4h9o+nc3h7o+o2 1.400e+16 -1.610 1.860e+03 pc4h9o2+ic3h7o2=>pc4h9o+ic3h7o+o2 1.400e+16 -1.610 1.860e+03 pc4h9o2+c2h5o2=>pc4h9o+c2h5o+o2 1.400e+16 -1.610 1.860e+03 pc4h9o2+ch3o2=>pc4h9o+ch3o+o2 1.400e+16 -1.610 1.860e+03 pc4h9o2+ch3co3=>pc4h9o+ch3co2+o2 1.400e+16 -1.610 1.860e+03 !ref:Estimate pc4h9o2+ch3<=>pc4h9o+ch3o 7.000e+12 0.000 -1.000e+03 pc4h9o2+c2h5<=>pc4h9o+c2h5o 7.000e+12 0.000 -1.000e+03 pc4h9o2+ic3h7<=>pc4h9o+ic3h7o 7.000e+12 0.000 -1.000e+03 pc4h9o2+nc3h7<=>pc4h9o+nc3h7o 7.000e+12 0.000 -1.000e+03 pc4h9o2+pc4h9<=>pc4h9o+pc4h9o 7.000e+12 0.000 -1.000e+03 pc4h9o2+sc4h9<=>pc4h9o+sc4h9o 7.000e+12 0.000 -1.000e+03 pc4h9o2+c3h5-a<=>pc4h9o+c3h5o 7.000e+12 0.000 -1.000e+03 pc4h9+ho2<=>pc4h9o+oh 7.000e+12 0.000 -1.000e+03 sc4h9+ho2<=>sc4h9o+oh 7.000e+12 0.000 -1.000e+03 ch3o2+pc4h9<=>ch3o+pc4h9o 7.000e+12 0.000 -1.000e+03 ch3o2+sc4h9<=>ch3o+sc4h9o 7.000e+12 0.000 -1.000e+03 !HENRY ref? !ref: pc4h9o2h<=>pc4h9o+oh 1.500e+16 0.000 4.250e+04 !wkm 22/04/2010 !ref:pitz estimate !check effect !sc4h9o2h<=>sc4h9o+oh 9.450e+15 0.000 4.160e+04 !rev/ 1.589e+08 1.778 -5.752e+03 / sc4h9o+oh<=>sc4h9o2h 1.0e15 -0.8 0.0 !HENRY ref? !ref: nc3h7+ch2o<=>pc4h9o 5.000e+10 0.00 3.457e+03 ch3+c2h5cho<=>sc4h9o 5.000e+10 0.00 9.043e+03 c2h5+ch3cho<=>sc4h9o 3.330e+10 0.00 6.397e+03 !sb 21/10/2011 !Removing Green '09 numbers !HENRY did you recently adopt new parameters from green? I took numbers from c4_50 hct input pc4h9o2<=>c4h8ooh1-2 2.000e+11 0.000 3.185e+04 !rev/ 5.597e+08 0.339 1.697e+04 / pc4h9o2<=>c4h8ooh1-3 2.500e+10 0.000 2.085e+04 !rev/ 3.231e+09 -0.136 7.871e+03 / pc4h9o2<=>c4h8ooh1-4 4.688e+09 0.000 2.235e+04 !rev/ 1.269e+10 -0.523 6.900e+03 / !HENRY full ref? !ref:Green '09 !pc4h9o2<=>c4h8ooh1-2 4.000e+11 1.100 3.010e+04 !pc4h9o2<=>c4h8ooh1-3 5.400e+10 1.300 1.820e+04 !pc4h9o2<=>c4h8ooh1-4 1.300e+10 1.150 2.000e+04 sc4h9o2<=>c4h8ooh2-1 3.000e+11 0.000 3.450e+04 !rev/ 7.442e+11 -0.511 1.904e+04 / sc4h9o2<=>c4h8ooh2-3 2.000e+11 0.000 3.185e+04 !rev/ 3.994e+10 -0.196 1.893e+04 / sc4h9o2<=>c4h8ooh2-4 3.750e+10 0.000 2.440e+04 !rev/ 9.302e+10 -0.511 8.944e+03 / !sc4h9o2<=>c4h8ooh2-1 5.760e+11 1.150 3.350e+04 !sc4h9o2<=>c4h8ooh2-3 4.000e+11 1.100 3.010e+04 !sc4h9o2<=>c4h8ooh2-4 7.600e+10 1.400 2.080e+04 pc4h9o2<=>c4h8-1+ho2 4.308e+36 -7.500 3.951e+04 !rev/ 1.366e+28 -5.673 1.937e+04 / sc4h9o2<=>c4h8-1+ho2 5.980e+42 -9.430 4.153e+04 !rev/ 3.058e+33 -7.367 1.665e+04 / sc4h9o2<=>c4h8-2+ho2 4.308e+36 -7.500 3.951e+04 !rev/ 1.382e+27 -5.183 1.732e+04 / !pc4h9o2<=>c4h8-1+ho2 5.044e+38 -8.110 4.049e+04 !sc4h9o2<=>c4h8-1+ho2 5.075e+42 -9.410 4.149e+04 !sc4h9o2<=>c4h8-2+ho2 5.044e+38 -8.110 4.049e+04 !HENRY ? !ref: c4h8-1+ho2<=>c4h8ooh1-2 1.000e+11 0.000 1.100e+04 c4h8-1+ho2<=>c4h8ooh2-1 1.000e+11 0.000 1.175e+04 c4h8-2+ho2<=>c4h8ooh2-3 1.000e+11 0.000 1.175e+04 !HENRY full ref? The reverse of these reaction were set to zero???? !ref:Green 2003 c4h8ooh1-2<=>c4h8o1-2+oh 1.380e+12 0.000 1.590e+04 c4h8ooh1-3<=>c4h8o1-3+oh 2.040e+11 0.000 1.950e+04 c4h8ooh1-4<=>c4h8o1-4+oh 5.130e+10 0.000 1.480e+04 c4h8ooh2-1<=>c4h8o1-2+oh 3.980e+12 0.000 1.700e+04 c4h8ooh2-3<=>c4h8o2-3+oh 1.380e+12 0.000 1.590e+04 c4h8ooh2-4<=>c4h8o1-3+oh 4.470e+11 0.000 2.190e+04 !ref:estimate c4h8ooh1-1<=>nc3h7cho+oh 9.000e+14 0.000 1.500e+03 c4h8ooh2-2<=>c2h5coch3+oh 9.000e+14 0.000 1.500e+03 !HENRY? is this correct? !ref:green 2003 c4h8ooh1-3=>oh+ch2o+c3h6 6.635e+13 -0.160 2.990e+04 c4h8ooh2-4=>oh+ch3cho+c2h4 1.945e+18 -1.630 2.679e+04 !HENRY? !ref:estimate? c4h8ooh1-2+o2<=>c4h8ooh1-2o2 7.540e+12 0.000 0.000e+00 c4h8ooh1-3+o2<=>c4h8ooh1-3o2 7.540e+12 0.000 0.000e+00 c4h8ooh1-4+o2<=>c4h8ooh1-4o2 4.520e+12 0.000 0.000e+00 c4h8ooh2-1+o2<=>c4h8ooh2-1o2 4.520e+12 0.000 0.000e+00 c4h8ooh2-3+o2<=>c4h8ooh2-3o2 7.540e+12 0.000 0.000e+00 c4h8ooh2-4+o2<=>c4h8ooh2-4o2 4.520e+12 0.000 0.000e+00 !HENRY did you recently adopt new parameters from green? I took numbers from c4_50 hct input c4h8ooh1-2o2<=>nc4ket12+oh 2.000e+11 0.000 3.150e+04 !rev/ 3.199e+04 1.323 5.403e+04 / c4h8ooh1-3o2<=>nc4ket13+oh 2.500e+10 0.000 2.140e+04 !rev/ 1.435e+03 1.486 4.474e+04 / c4h8ooh1-4o2<=>nc4ket14+oh 3.125e+09 0.000 1.935e+04 !rev/ 1.726e+02 1.494 4.269e+04 / c4h8ooh2-1o2<=>nc4ket21+oh 1.000e+11 0.000 2.885e+04 !rev/ 3.626e+02 1.835 5.505e+04 / c4h8ooh2-3o2<=>nc4ket23+oh 1.000e+11 0.000 2.885e+04 !rev/ 1.739e+03 1.731 5.413e+04 / c4h8ooh2-4o2<=>nc4ket24+oh 1.250e+10 0.000 1.785e+04 !rev/ 1.021e+02 1.843 4.392e+04 / !!HENRY full ref? !!ref:Green '09 !c4h8ooh1-2o2<=>nc4ket12+oh 4.400e+10 2.500 2.870e+04 !c4h8ooh1-3o2<=>nc4ket13+oh 1.700e+10 2.900 1.810e+04 !c4h8ooh1-4o2<=>nc4ket14+oh 2.900e+08 3.000 1.970e+04 !c4h8ooh2-1o2<=>nc4ket21+oh 3.300e+10 2.700 2.630e+04 !c4h8ooh2-3o2<=>nc4ket23+oh 3.500e+10 0.600 2.760e+04 !c4h8ooh2-4o2<=>nc4ket24+oh 1.700e+10 2.400 1.780e+04 !HENRY ref? !ref: nc4ket12=>c2h5cho+hco+oh 1.050e+16 0.000 4.160e+04 nc4ket13=>ch3cho+ch2cho+oh 1.050e+16 0.000 4.160e+04 nc4ket14=>ch2ch2cho+ch2o+oh 1.500e+16 0.000 4.200e+04 nc4ket21=>ch2o+c2h5co+oh 1.500e+16 0.000 4.200e+04 nc4ket23=>ch3cho+ch3co+oh 1.050e+16 0.000 4.160e+04 nc4ket24=>ch2o+ch3coch2+oh 1.500e+16 0.000 4.200e+04 !ref:analogy to c2h5oh + x = pc2h4oh + hx; curran 1995 c2h5coch3+oh<=>ch2ch2coch3+h2o 7.550e+09 0.970 1.586e+03 !ref:analogy to c2h5coc2h5 + oh = products; curran 1995 c2h5coch3+oh<=>ch3chcoch3+h2o 8.450e+11 0.000 -2.280e+02 !ref:analogy to ch3coch3 + x = ch2coch3 + hx x 0.5; curran 1995 c2h5coch3+oh<=>c2h5coch2+h2o 5.100e+11 0.000 1.192e+03 !ref:analogy to c3h8 + x = pc3h7 + hx x 0.5 tsang 88; curran 1995 c2h5coch3+ho2<=>ch2ch2coch3+h2o2 2.380e+04 2.550 1.649e+04 !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+11 0.000 8.698e+03 c2h5coch3+ho2<=>c2h5coch2+h2o2 2.380e+04 2.550 1.469e+04 !ref:analogy to c2h5oh + x = pc2h4oh + hx; curran 1995 c2h5coch3+o<=>ch2ch2coch3+oh 2.250e+13 0.000 7.700e+03 !ref:analogy to c2h5oh + x = sc2h4oh + hx ea - (6 x 0.3) kcal/mol (c=o); curran 1995 c2h5coch3+o<=>ch3chcoch3+oh 3.070e+13 0.000 3.400e+03 !ref:analogy to ch3coch3 + x = ch2coch3 + hx x 0.5; curran 1995 c2h5coch3+o<=>c2h5coch2+oh 5.000e+12 0.000 5.962e+03 !ref:analogy to c2h5oh + x = pc2h4oh + hx; curran 1995 c2h5coch3+h<=>ch2ch2coch3+h2 9.160e+06 2.000 7.700e+03 !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+06 2.000 3.200e+03 !ref:analogy to ch3coch3 + x = ch2coch3 + hx x 0.5; curran 1995 c2h5coch3+h<=>c2h5coch2+h2 9.300e+12 0.000 6.357e+03 !ref:analogy to c2h5oh + x = pc2h4oh + hx; curran 1995 c2h5coch3+o2<=>ch2ch2coch3+ho2 2.050e+13 0.000 5.131e+04 !ref:analogy to c2h5oh + x = sc2h4oh + hx ea - (6 x 0.3) kcal/mol (c=o); curran 1995 c2h5coch3+o2<=>ch3chcoch3+ho2 1.550e+13 0.000 4.197e+04 !ref:analogy to c2h5oh + x = sc2h4oh + hx ea - (6 x 0.3) kcal/mol (c=o); curran 1995 c2h5coch3+o2<=>c2h5coch2+ho2 2.050e+13 0.000 4.915e+04 !ref:analogy to c2h5oh + x = pc2h4oh + hx; curran 1995 c2h5coch3+ch3<=>ch2ch2coch3+ch4 3.190e+01 3.170 7.172e+03 !ref:analogy to c2h5oh + x = sc2h4oh + hx ea - (6 x 0.3) kcal/mol (c=o); curran 1995 c2h5coch3+ch3<=>ch3chcoch3+ch4 1.740e+00 3.460 3.680e+03 !ref:analogy to ch3coch3 + x = ch2coch3 + hx x 0.5; curran 1995 c2h5coch3+ch3<=>c2h5coch2+ch4 1.620e+11 0.000 9.630e+03 !ref:analogy to c3h8 + x = pc3h7 + hx x 0.5 tsang 88; curran 1995 c2h5coch3+ch3o<=>ch2ch2coch3+ch3oh 2.170e+11 0.000 6.460e+03 !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+11 0.000 2.771e+03 !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+11 0.000 4.660e+03 !ref:analogy to c3h8 + x = pc3h7 + hx x 0.5 tsang 88; curran 1995 c2h5coch3+ch3o2<=>ch2ch2coch3+ch3o2h 3.010e+12 0.000 1.938e+04 !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+12 0.000 1.525e+04 !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+12 0.000 1.758e+04 !ref:analogy to c2h5oh + x = pc2h4oh + hx; curran 1995 c2h5coch3+c2h3<=>ch2ch2coch3+c2h4 5.000e+11 0.000 1.040e+04 !ref:analogy to c2h5oh + x = sc2h4oh + hx ea - (6 x 0.3) kcal/mol (c=o); curran 1995 c2h5coch3+c2h3<=>ch3chcoch3+c2h4 3.000e+11 0.000 3.400e+03 !ref:analogy to ch3coch3 + x = ch2coch3 + hx x 0.5; curran 1995 c2h5coch3+c2h3<=>c2h5coch2+c2h4 6.150e+10 0.000 4.278e+03 !ref:analogy to c2h5oh + x = pc2h4oh + hx; curran 1995 c2h5coch3+c2h5<=>ch2ch2coch3+c2h6 5.000e+10 0.000 1.340e+04 !ref:analogy to c2h5oh + x = sc2h4oh + hx ea - (6 x 0.3) kcal/mol (c=o); curran 1995 c2h5coch3+c2h5<=>ch3chcoch3+c2h6 3.000e+10 0.000 8.600e+03 !ref:analogy to c2h5oh + x = sc2h4oh + hx ea - (6 x 0.3) kcal/mol (c=o); curran 1995 c2h5coch3+c2h5<=>c2h5coch2+c2h6 5.000e+10 0.000 1.160e+04 !ref: Curran and Gaffuri, 1995 ch3chcoch3+o2<=>ch3choococh3 1.000e+11 0.000 0.000e+00 ch3choococh3<=>ch2choohcoch3 8.900e+12 0.000 2.970e+04 c2h3coch3+ho2<=>ch2choohcoch3 7.000e+10 0.000 7.800e+03 !HENRY? !ref: ch2ch2cho<=>c2h4+hco 3.127e+13 -0.520 2.459e+04 ch2ch2coch3<=>c2h4+ch3co 1.000e+14 0.000 1.800e+04 !ref: wkm 19/04/2010 c2h5coch2<=>ch2co+c2h5 1.000e+14 0.000 3.500e+04 !ref:analogy with ic3h6cho + x --> products c2h3coch3+h<=>ch3chcoch3 5.000e+12 0.00 1.200e+03 !ref:analogy with ic3h6cho + x --> products ch3chco+ch3<=>ch3chcoch3 1.230e+11 0.00 7.800e+03 !ref:analogy with acetaldehyde nc3h7cho+o2<=>nc3h7co+ho2 1.200e+05 2.50 3.756e+04 nc3h7cho+oh<=>nc3h7co+h2o 2.000e+06 1.80 -1.300e+03 nc3h7cho+h<=>nc3h7co+h2 4.140e+09 1.12 2.320e+03 nc3h7cho+o<=>nc3h7co+oh 5.940e+12 0.00 1.868e+03 !ref:half of ch2o+ho2 nc3h7cho+ho2<=>nc3h7co+h2o2 4.090e+04 2.50 1.020e+04 !ref:analogy with acetaldehyde nc3h7cho+ch3<=>nc3h7co+ch4 2.890e-03 4.62 3.210e+03 nc3h7cho+ch3o<=>nc3h7co+ch3oh 1.000e+12 0.00 3.300e+03 !ref:pitz estimate nc3h7cho+ch3o2<=>nc3h7co+ch3o2h 4.090e+04 2.50 1.020e+04 !ref:Curran estimate nc3h7cho+oh<=>c3h6cho-1+h2o 5.280e+09 0.97 1.586e+03 nc3h7cho+oh<=>c3h6cho-2+h2o 4.680e+07 1.61 -3.500e+01 nc3h7cho+oh<=>c3h6cho-3+h2o 5.520e+02 3.12 -1.176e+03 nc3h7cho+ho2<=>c3h6cho-1+h2o2 2.379e+04 2.55 1.649e+04 nc3h7cho+ho2<=>c3h6cho-2+h2o2 9.640e+03 2.60 1.391e+04 nc3h7cho+ho2<=>c3h6cho-3+h2o2 3.440e+12 0.05 1.788e+04 !ref:curran estimate nc3h7cho+ch3o2<=>c3h6cho-1+ch3o2h 2.379e+04 2.550 1.649e+04 nc3h7cho+ch3o2<=>c3h6cho-2+ch3o2h 9.640e+03 2.600 1.391e+04 nc3h7cho+ch3o2<=>c3h6cho-3+ch3o2h 3.440e+12 0.050 1.788e+04 nc3h7co<=>nc3h7+co 1.000e+11 0.000 9.600e+03 !wkm 19/04/2010 !ref:reverse addn. across double bond. Forward from thermrxn. Curran 95. c3h6cho-1<=>c2h4+ch2cho 7.400e+11 0.000 2.197e+04 !ref:Curran estimate c2h5chco+h<=>c3h6cho-3 5.000e+12 0.00 1.200e+03 c2h3cho+ch3<=>c3h6cho-3 1.230e+11 0.00 7.800e+03 sc3h5cho+h<=>c3h6cho-2 5.000e+12 0.00 2.900e+03 c3h6+hco<=>c3h6cho-2 1.000e+11 0.00 6.000e+03 c2h5chco+oh<=>nc3h7+co2 3.730e+12 0.00 -1.010e+03 c2h5chco+h<=>nc3h7+co 4.400e+12 0.00 1.459e+03 c2h5chco+o<=>c3h6+co2 3.200e+12 0.00 -4.370e+02 !ref:analogy with acetaldehyde sc3h5cho+oh<=>sc3h5co+h2o 2.690e+10 0.76 -3.400e+02 !wkm 22/04/2010 !sc3h5co<=>c3h5-s+co 8.600e+15 0.000 2.300e+04 !rev/ 1.000e+11 0.000 6.000e+03 / !ref:pitz estimate !check effect c3h5-s+co<=>sc3h5co 5.0e12 0.0 8000.0 !ref:analogy with ic3h5cho + x --> ic3h5co + hx sc3h5cho+ho2<=>sc3h5co+h2o2 1.000e+12 0.00 1.192e+04 sc3h5cho+ch3<=>sc3h5co+ch4 3.980e+12 0.00 8.700e+03 sc3h5cho+o<=>sc3h5co+oh 7.180e+12 0.00 1.389e+03 sc3h5cho+o2<=>sc3h5co+ho2 4.000e+13 0.00 3.760e+04 sc3h5cho+h<=>sc3h5co+h2 2.600e+12 0.00 2.600e+03 !ref:curran estimate c2h3coch3+oh<=>ch3cho+ch3co 1.000e+11 0.000 0.000e+00 !wkm 22/04/2010 !c2h3coch3+oh<=>ch2co+c2h3+h2o 5.100e+11 0.000 1.192e+03 !rev/ 0.000e+00 0.000 0.000e+00 / !forward only c2h3coch3+oh=>ch2co+c2h3+h2o 5.100e+11 0.000 1.192e+03 !wkm 22/04/2010 !forward only !c2h3coch3+ho2<=>ch2cho+ch3co+oh 6.030e+09 0.000 7.949e+03 !rev/ 0.000e+00 0.000 0.000e+00 / c2h3coch3+ho2=>ch2cho+ch3co+oh 6.030e+09 0.000 7.949e+03 !wkm 22/04/2010 !forward only !c2h3coch3+ho2<=>ch2co+c2h3+h2o2 8.500e+12 0.000 2.046e+04 !rev/ 0.000e+00 0.000 0.000e+00 / c2h3coch3+ho2=>ch2co+c2h3+h2o2 8.500e+12 0.000 2.046e+04 c2h3coch3+ch3o2=>ch2cho+ch3co+ch3o 3.970e+11 0.000 1.705e+04 !wkm 22/04/2010 !forward only !c2h3coch3+ch3o2<=>ch2co+c2h3+ch3o2h 3.010e+12 0.000 1.758e+04 !rev/ 0.000e+00 0.000 0.000e+00 / c2h3coch3+ch3o2=>ch2co+c2h3+ch3o2h 3.010e+12 0.000 1.758e+04 !ic4h10(+m)<=>ch3+ic3h7(+m) 4.830e+16 0.000 7.990e+04 !rev/ 5.747e+04 2.230 -9.643e+03 / !low / 2.4100e+19 0.0000e+00 5.2576e+04 / !troe / 2.5000e-01 7.5000e+02 1.0000e-10 1.0000e+10 / !troe fall-off reaction !wkm 22/04/2010 !ref:new fit from tibor nagy based on: !ref:Oehlschlaeger et al. J. Phys. Chem. A 2004, 108:4247-4253 !20100311 T/K: 3.0E+02-1.6E+03 p/atm: 2.1E-01-8.8E+00 e^maxabsDlnk-1/%: 14.82 e^rmsDlnk-1/%: 8.697 ic4h10(+m)<=>ch3+ic3h7(+m) 2.5203e+031 -4.102 9.1495e+04 low / 2.4100e+019 0.000 5.2576e+04 / troe / 3.6620e-01 8.1530e+02 6.0786e+01 1.0000e+20 / !ref:Oehlschlaeger et al. J. Phys. Chem. A 2004, 108:4247-4253. ic4h10<=>tc4h9+h 2.510e+98 -23.810 1.453e+05 ic4h10<=>ic4h9+h 9.850e+95 -23.110 1.476e+05 !ref:Tsang, J. Phys. Chem. Ref. Data 19, 1-68 (1990) ic4h10+h<=>tc4h9+h2 6.020e+05 2.400 2.583e+03 !HENRY Is this correct?? I had a different number ic4h10+h<=>ic4h9+h2 1.810e+06 2.540 6.756e+03 !ic4h10+h<=>ic4h9+h2 5.235e+05 2.690 6.450e+03 ic4h10+ch3<=>tc4h9+ch4 9.040e-01 3.460 4.598e+03 ic4h10+ch3<=>ic4h9+ch4 1.360e+00 3.650 7.154e+03 !ref:Joe Michaels Symp. Paper 2008. ic4h10+oh<=>tc4h9+h2o 2.925e+04 2.531 -1.659e+03 ic4h10+oh<=>ic4h9+h2o 6.654e+04 2.665 -1.689e+02 !ref:allara and shaw analog ic4h10+c2h5<=>ic4h9+c2h6 1.510e+12 0.000 1.040e+04 !ref:from isobutyl rate ic4h10+c2h5<=>tc4h9+c2h6 1.000e+11 0.000 7.900e+03 !ref:J. Aguilera-Iparraguirre et al. J Phys Chem A (2008) 112(30): 7047-7054. ic4h10+ho2<=>ic4h9+h2o2 6.120e+01 3.590 1.716e+04 !ref: x0.666 ic4h10+ho2<=>tc4h9+h2o2 4.332e+02 3.010 1.209e+04 !ref:fit to Tsang 90 and Cohen data !ref:NIST Standard Reference Database 17 -2Q98 ic4h10+o<=>tc4h9+oh 1.968e+05 2.402 1.150e+03 ic4h10+o<=>ic4h9+oh 4.046e+07 2.034 5.136e+03 !ref:analogy to c3h8+ch3o ic4h10+ch3o<=>ic4h9+ch3oh 4.800e+11 0.000 7.000e+03 !ref:tamura estimate ic4h10+ch3o<=>tc4h9+ch3oh 1.900e+10 0.000 2.800e+03 !HENRY? !ref: ic4h10+o2<=>ic4h9+ho2 9.000e+13 0.000 5.229e+04 ic4h10+o2<=>tc4h9+ho2 1.000e+13 0.000 4.820e+04 !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+00 3.970 1.828e+04 !ref:Scott and Walker C&F 129(4) 365--377 2002 (*1.5) ic4h10+c2h5o2<=>ic4h9+c2h5o2h 2.550e+13 0.000 2.046e+04 !ref:analogy to c2h6+ho2 ic4h10+ch3co3<=>ic4h9+ch3co3h 2.550e+13 0.000 2.046e+04 ic4h10+nc3h7o2<=>ic4h9+nc3h7o2h 2.550e+13 0.000 2.046e+04 ic4h10+ic3h7o2<=>ic4h9+ic3h7o2h 2.550e+13 0.000 2.046e+04 ic4h10+ic4h9o2<=>ic4h9+ic4h9o2h 2.550e+13 0.000 2.046e+04 ic4h10+tc4h9o2<=>ic4h9+tc4h9o2h 2.550e+13 0.000 2.046e+04 !ref:analogy with rh + ro2 --> r + ro2h ic4h10+o2cho<=>ic4h9+ho2cho 2.520e+13 0.000 2.044e+04 ic4h10+o2cho<=>tc4h9+ho2cho 2.800e+12 0.000 1.601e+04 !ref:westbrook estimate ic4h10+sc4h9o2<=>ic4h9+sc4h9o2h 2.250e+13 0.000 2.046e+04 !ref:walker, r. w., 22nd symposium (international) on combustion seattle, august, 1988 ic4h10+sc4h9o2<=>tc4h9+sc4h9o2h 2.800e+12 0.000 1.600e+04 !ref:westbrook estimate ic4h10+pc4h9o2<=>ic4h9+pc4h9o2h 2.250e+13 0.000 2.046e+04 !ref:walker, r. w., 22nd symposium (international) on combustion seattle, august, 1988 ic4h10+pc4h9o2<=>tc4h9+pc4h9o2h 2.800e+12 0.000 1.600e+04 !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+02 3.120 1.319e+04 !ref:walker, r. w., 22nd symposium (international) on combustion seattle, august, 1988 ic4h10+c2h5o2<=>tc4h9+c2h5o2h 2.800e+12 0.000 1.600e+04 ic4h10+ch3co3<=>tc4h9+ch3co3h 2.800e+12 0.000 1.600e+04 ic4h10+nc3h7o2<=>tc4h9+nc3h7o2h 2.800e+12 0.000 1.600e+04 ic4h10+ic3h7o2<=>tc4h9+ic3h7o2h 2.800e+12 0.000 1.600e+04 ic4h10+ic4h9o2<=>tc4h9+ic4h9o2h 2.800e+12 0.000 1.600e+04 ic4h10+tc4h9o2<=>tc4h9+tc4h9o2h 2.800e+12 0.000 1.600e+04 !ref:westbrook and pitz estimate (1983) ic4h10+ic4h9<=>tc4h9+ic4h10 2.500e+10 0.000 7.900e+03 !ref:estimate ic4h9+ho2<=>ic4h9o+oh 7.000e+12 0.000 -1.000e+03 tc4h9+ho2<=>tc4h9o+oh 7.000e+12 0.000 -1.000e+03 ch3o2+ic4h9<=>ch3o+ic4h9o 7.000e+12 0.000 -1.000e+03 ch3o2+tc4h9<=>ch3o+tc4h9o 7.000e+12 0.000 -1.000e+03 !HENRY This is not in the HCT version???? !ref: ic4h9<=>tc4h9 3.560e+10 0.880 3.460e+04 !rev/ 7.026e+08 1.459 3.889e+04 / !ref:curran Int J Chem Kinet 38:250–275, 2006 ic4h8+h<=>ic4h9 6.250e+11 0.510 2.620e+03 c3h6+ch3<=>ic4h9 1.890e+03 2.670 6.850e+03 h+ic4h8<=>tc4h9 1.060e+12 0.510 1.230e+03 !HENRY ref? !ref: tc4h9+o2<=>ic4h8+ho2 8.370e-01 3.590 1.196e+04 ic4h9+o2<=>ic4h8+ho2 1.070e+00 3.710 9.322e+03 !estimate nc3h7o2+ic4h9<=>nc3h7o+ic4h9o 7.000e+12 0.000 -1.000e+03 nc3h7o2+tc4h9<=>nc3h7o+tc4h9o 7.000e+12 0.000 -1.000e+03 nc3h7o2+ic4h7<=>nc3h7o+ic4h7o 7.000e+12 0.000 -1.000e+03 sc4h9o2+ic4h9<=>sc4h9o+ic4h9o 7.000e+12 0.000 -1.000e+03 sc4h9o2+tc4h9<=>sc4h9o+tc4h9o 7.000e+12 0.000 -1.000e+03 pc4h9o2+ic4h9<=>pc4h9o+ic4h9o 7.000e+12 0.000 -1.000e+03 pc4h9o2+tc4h9<=>pc4h9o+tc4h9o 7.000e+12 0.000 -1.000e+03 pc4h9o2+ic4h7<=>pc4h9o+ic4h7o 7.000e+12 0.000 -1.000e+03 sc4h9o2+ic4h7<=>sc4h9o+ic4h7o 7.000e+12 0.000 -1.000e+03 !HENRY?? !ref: ic4h9+o2<=>ic4h9o2 2.260e+12 0.000 0.000e+00 tc4h9+o2<=>tc4h9o2 1.410e+13 0.000 0.000e+00 !ref:walker, r. w., 22nd symposium (international) on combustion, seattle, august, 1988. ic4h9o2+c4h10<=>ic4h9o2h+sc4h9 1.120e+13 0.000 1.770e+04 tc4h9o2+c4h10<=>tc4h9o2h+sc4h9 1.120e+13 0.000 1.770e+04 !ref:westbrook estimate ic4h9o2+c4h10<=>ic4h9o2h+pc4h9 1.700e+13 0.000 2.046e+04 tc4h9o2+c4h10<=>tc4h9o2h+pc4h9 1.700e+13 0.000 2.046e+04 !ref:estimate ic3h7o2+ic4h9<=>ic3h7o+ic4h9o 7.000e+12 0.000 -1.000e+03 ic3h7o2+tc4h9<=>ic3h7o+tc4h9o 7.000e+12 0.000 -1.000e+03 ic3h7o2+ic4h7<=>ic3h7o+ic4h7o 7.000e+12 0.000 -1.000e+03 !ref:analogy to c3h6+ho2. ic4h9o2+c3h6<=>ic4h9o2h+c3h5-a 3.240e+11 0.000 1.490e+04 tc4h9o2+c3h6<=>tc4h9o2h+c3h5-a 3.240e+11 0.000 1.490e+04 !ref:westbrook estimate ic4h9o2+ic4h8<=>ic4h9o2h+ic4h7 1.400e+12 0.000 1.490e+04 tc4h9o2+ic4h8<=>tc4h9o2h+ic4h7 1.400e+12 0.000 1.490e+04 pc4h9o2+ic4h8<=>pc4h9o2h+ic4h7 1.400e+12 0.000 1.490e+04 sc4h9o2+ic4h8<=>sc4h9o2h+ic4h7 1.400e+12 0.000 1.490e+04 ic3h7o2+ic4h8<=>ic3h7o2h+ic4h7 1.400e+12 0.000 1.490e+04 nc3h7o2+ic4h8<=>nc3h7o2h+ic4h7 1.400e+12 0.000 1.490e+04 ic4h9o2+c4h8-1<=>ic4h9o2h+c4h71-3 1.400e+12 0.000 1.490e+04 tc4h9o2+c4h8-1<=>tc4h9o2h+c4h71-3 1.400e+12 0.000 1.490e+04 ic4h9o2+c4h8-2<=>ic4h9o2h+c4h71-3 1.400e+12 0.000 1.490e+04 tc4h9o2+c4h8-2<=>tc4h9o2h+c4h71-3 1.400e+12 0.000 1.490e+04 cc4h8o+oh=>ch2o+c3h5-a+h2o 5.000e+12 0.000 0.000e+00 cc4h8o+h=>ch2o+c3h5-a+h2 3.510e+07 2.000 5.000e+03 cc4h8o+o=>ch2o+c3h5-a+oh 1.124e+14 0.000 5.200e+03 cc4h8o+ho2=>ch2o+c3h5-a+h2o2 1.000e+13 0.000 1.500e+04 cc4h8o+ch3o2=>ch2o+c3h5-a+ch3o2h 1.000e+13 0.000 1.900e+04 cc4h8o+ch3=>ch2o+c3h5-a+ch4 2.000e+11 0.000 1.000e+04 !wkm 22/04/2010 !new rate from Pitz !c2h4+tc4h9o2<=>c2h3+tc4h9o2h 7.000e+11 0.000 1.711e+04 !rev/ 1.000e+11 0.000 1.000e+04 / !ref:pitz estimate c2h4+tc4h9o2<=>c2h3+tc4h9o2h 8.59 3.754 27132.0 !ref:westbrook estimate tc4h9o2+ch4<=>tc4h9o2h+ch3 1.130e+13 0.000 2.046e+04 !ref:Tsang & Hampson, Methane, J. Phys. Chem. Ref. Data, vol 15, 1986 h2+tc4h9o2<=>h+tc4h9o2h 3.010e+13 0.000 2.603e+04 !ref:westbrook estimate tc4h9o2+c2h6<=>tc4h9o2h+c2h5 1.700e+13 0.000 2.046e+04 tc4h9o2+c3h8<=>tc4h9o2h+ic3h7 2.000e+12 0.000 1.700e+04 tc4h9o2+c3h8<=>tc4h9o2h+nc3h7 1.700e+13 0.000 2.046e+04 tc4h9o2+ch3oh<=>tc4h9o2h+ch2oh 6.300e+12 0.000 1.936e+04 tc4h9o2+c2h5oh<=>tc4h9o2h+pc2h4oh 6.300e+12 0.000 1.936e+04 tc4h9o2+c2h5oh<=>tc4h9o2h+sc2h4oh 4.200e+12 0.000 1.500e+04 !ref:half of ch2o+ho2 ic4h9o2+ch3cho<=>ic4h9o2h+ch3co 2.800e+12 0.000 1.360e+04 tc4h9o2+ch3cho<=>tc4h9o2h+ch3co 2.800e+12 0.000 1.360e+04 ic4h9o2+c2h3cho<=>ic4h9o2h+c2h3co 2.800e+12 0.000 1.360e+04 tc4h9o2+c2h3cho<=>tc4h9o2h+c2h3co 2.800e+12 0.000 1.360e+04 ic4h9o2+c2h5cho<=>ic4h9o2h+c2h5co 2.800e+12 0.000 1.360e+04 tc4h9o2+c2h5cho<=>tc4h9o2h+c2h5co 2.800e+12 0.000 1.360e+04 !HENRY ref?? !ref:Estimate? ic4h9o2+ho2<=>ic4h9o2h+o2 1.750e+10 0.000 -3.275e+03 tc4h9o2+ho2<=>tc4h9o2h+o2 1.750e+10 0.000 -3.275e+03 !ref:westbrook estimate ic4h9o2+h2o2<=>ic4h9o2h+ho2 2.400e+12 0.000 1.000e+04 tc4h9o2+h2o2<=>tc4h9o2h+ho2 2.400e+12 0.000 1.000e+04 ic4h9o2+ch2o<=>ic4h9o2h+hco 1.300e+11 0.000 9.000e+03 tc4h9o2+ch2o<=>tc4h9o2h+hco 1.300e+11 0.000 9.000e+03 !HENRY? !ref: ic4h9o2+ch3o2=>ic4h9o+ch3o+o2 1.400e+16 -1.610 1.860e+03 tc4h9o2+ch3o2=>tc4h9o+ch3o+o2 1.400e+16 -1.610 1.860e+03 ic4h9o2+c2h5o2=>ic4h9o+c2h5o+o2 1.400e+16 -1.610 1.860e+03 tc4h9o2+c2h5o2=>tc4h9o+c2h5o+o2 1.400e+16 -1.610 1.860e+03 ic4h9o2+ch3co3=>ic4h9o+ch3co2+o2 1.400e+16 -1.610 1.860e+03 tc4h9o2+ch3co3=>tc4h9o+ch3co2+o2 1.400e+16 -1.610 1.860e+03 ic4h9o2+ic4h9o2=>o2+ic4h9o+ic4h9o 1.400e+16 -1.610 1.860e+03 ic4h9o2+tc4h9o2=>ic4h9o+tc4h9o+o2 1.400e+16 -1.610 1.860e+03 tc4h9o2+tc4h9o2=>o2+tc4h9o+tc4h9o 1.400e+16 -1.610 1.860e+03 ic4h9o2+pc4h9o2=>ic4h9o+pc4h9o+o2 1.400e+16 -1.610 1.860e+03 tc4h9o2+pc4h9o2=>tc4h9o+pc4h9o+o2 1.400e+16 -1.610 1.860e+03 ic4h9o2+sc4h9o2=>ic4h9o+sc4h9o+o2 1.400e+16 -1.610 1.860e+03 tc4h9o2+sc4h9o2=>tc4h9o+sc4h9o+o2 1.400e+16 -1.610 1.860e+03 ic4h9o2+nc3h7o2=>ic4h9o+nc3h7o+o2 1.400e+16 -1.610 1.860e+03 tc4h9o2+nc3h7o2=>tc4h9o+nc3h7o+o2 1.400e+16 -1.610 1.860e+03 ic4h9o2+ic3h7o2=>ic4h9o+ic3h7o+o2 1.400e+16 -1.610 1.860e+03 tc4h9o2+ic3h7o2=>tc4h9o+ic3h7o+o2 1.400e+16 -1.610 1.860e+03 ic4h9o2+ho2=>ic4h9o+oh+o2 1.400e+16 -1.610 1.860e+03 tc4h9o2+ho2=>tc4h9o+oh+o2 1.400e+16 -1.610 1.860e+03 !ref:estimate ic4h9o2+ch3<=>ic4h9o+ch3o 7.000e+12 0.000 -1.000e+03 ic4h9o2+c2h5<=>ic4h9o+c2h5o 7.000e+12 0.000 -1.000e+03 ic4h9o2+ic3h7<=>ic4h9o+ic3h7o 7.000e+12 0.000 -1.000e+03 ic4h9o2+nc3h7<=>ic4h9o+nc3h7o 7.000e+12 0.000 -1.000e+03 ic4h9o2+pc4h9<=>ic4h9o+pc4h9o 7.000e+12 0.000 -1.000e+03 ic4h9o2+sc4h9<=>ic4h9o+sc4h9o 7.000e+12 0.000 -1.000e+03 ic4h9o2+ic4h9<=>ic4h9o+ic4h9o 7.000e+12 0.000 -1.000e+03 ic4h9o2+tc4h9<=>ic4h9o+tc4h9o 7.000e+12 0.000 -1.000e+03 ic4h9o2+c3h5-a<=>ic4h9o+c3h5o 7.000e+12 0.000 -1.000e+03 ic4h9o2+c4h71-3<=>ic4h9o+c4h7o 7.000e+12 0.000 -1.000e+03 ic4h9o2+ic4h7<=>ic4h9o+ic4h7o 7.000e+12 0.000 -1.000e+03 tc4h9o2+ch3<=>tc4h9o+ch3o 7.000e+12 0.000 -1.000e+03 tc4h9o2+c2h5<=>tc4h9o+c2h5o 7.000e+12 0.000 -1.000e+03 tc4h9o2+ic3h7<=>tc4h9o+ic3h7o 7.000e+12 0.000 -1.000e+03 tc4h9o2+nc3h7<=>tc4h9o+nc3h7o 7.000e+12 0.000 -1.000e+03 tc4h9o2+pc4h9<=>tc4h9o+pc4h9o 7.000e+12 0.000 -1.000e+03 tc4h9o2+sc4h9<=>tc4h9o+sc4h9o 7.000e+12 0.000 -1.000e+03 tc4h9o2+ic4h9<=>tc4h9o+ic4h9o 7.000e+12 0.000 -1.000e+03 tc4h9o2+tc4h9<=>tc4h9o+tc4h9o 7.000e+12 0.000 -1.000e+03 tc4h9o2+c3h5-a<=>tc4h9o+c3h5o 7.000e+12 0.000 -1.000e+03 tc4h9o2+c4h71-3<=>tc4h9o+c4h7o 7.000e+12 0.000 -1.000e+03 tc4h9o2+ic4h7<=>tc4h9o+ic4h7o 7.000e+12 0.000 -1.000e+03 !ref:westbrook estimate ic4h9o2+c2h4<=>ic4h9o2h+c2h3 2.000e+11 0.000 6.000e+03 ic4h9o2+ch4<=>ic4h9o2h+ch3 1.130e+13 0.000 2.046e+04 !ref:Tsang & Hampson, Methane, J. Phys. Chem. Ref. Data, vol 15, 1986 h2+ic4h9o2<=>h+ic4h9o2h 3.010e+13 0.000 2.603e+04 !ref:westbrook estimate ic4h9o2+c2h6<=>ic4h9o2h+c2h5 1.700e+13 0.000 2.046e+04 ic4h9o2+c3h8<=>ic4h9o2h+ic3h7 2.000e+12 0.000 1.700e+04 ic4h9o2+c3h8<=>ic4h9o2h+nc3h7 1.700e+13 0.000 2.046e+04 ic4h9o2+ch3oh<=>ic4h9o2h+ch2oh 6.300e+12 0.000 1.936e+04 ic4h9o2+c2h5oh<=>ic4h9o2h+pc2h4oh 6.300e+12 0.000 1.936e+04 ic4h9o2+c2h5oh<=>ic4h9o2h+sc2h4oh 4.200e+12 0.000 1.500e+04 !HENRY? !ref: ic4h9o2h<=>ic4h9o+oh 1.500e+16 0.000 4.250e+04 tc4h9o2h<=>tc4h9o+oh 5.950e+15 0.000 4.254e+04 !ref:analogy ch3o + x --> ch2o + hx Tsang/Hampson 86 ic4h9o+ho2<=>ic3h7cho+h2o2 1.000e+12 0.000 0.000e+00 ic4h9o+oh<=>ic3h7cho+h2o 1.810e+13 0.000 0.000e+00 ic4h9o+ch3<=>ic3h7cho+ch4 2.400e+13 0.000 0.000e+00 ic4h9o+o<=>ic3h7cho+oh 6.000e+12 0.000 0.000e+00 ic4h9o+h<=>ic3h7cho+h2 1.990e+13 0.000 0.000e+00 !ref:Curran Inc. Int J Chem Kinet 38: 250–275, 2006 ic3h7cho+h<=>ic4h9o 1.000E+12 0.00 5.860E+03 ch2o+ic3h7<=>ic4h9o 5.000E+10 0.00 2.330E+03 !ic4h9o = ic3h7cho+h 5.757E+14 -0.64 2.319E+04 !rev / 1.000E+12 0.00 5.860E+03 / !ic4h9o = ch2o+ic3h7 5.327E+22 -2.80 1.524E+04 !rev / 5.000E+10 0.00 2.330E+03 / !!ref:analogy with ic3h7o --> ch3coch3 + h ( x 2 degeneracy) Batt. !ic4h9o<=>ic3h7cho+h 4.000e+14 0.000 2.150e+04 !HENRY? !!ref: !ic4h9o<=>ch2o+ic3h7 2.000e+14 0.000 1.750e+04 ch3coch3+ch3<=>tc4h9o 1.500e+11 0.000 1.190e+04 !ref:!zabarnick, s. and heicklen, j., ijck, 17, 503 (1985). ic4h9o+o2<=>ic3h7cho+ho2 1.930e+11 0.000 1.660e+03 !ref:pitz estimate tc4h9o+o2<=>ic4h8o+ho2 8.100e+11 0.000 4.700e+03 !ref:Flowers, M.C.; Parker, R.M. Intl. J. Chem. Kinet. 443-452, 1971. !ref: x 2.0 ic4h8o<=>ic3h7cho 4.180e+13 0.000 5.272e+04 !ref: ic4h8o+oh<=>ic3h6cho+h2o 1.250e+12 0.000 0.000e+00 ic4h8o+h<=>ic3h6cho+h2 1.250e+12 0.000 0.000e+00 ic4h8o+ho2<=>ic3h6cho+h2o2 2.500e+12 0.000 1.500e+04 ic4h8o+ch3o2<=>ic3h6cho+ch3o2h 2.500e+12 0.000 1.900e+04 ic4h8o+ch3<=>ic3h6cho+ch4 5.000e+10 0.000 1.000e+04 ic4h8o+o<=>ic3h6cho+oh 1.250e+12 0.000 0.000e+00 !ref:analogy with c3h5-a + x --> products. Literature values tc3h6cho+h<=>ic3h7cho 2.000e+14 0.000 0.000e+00 !ref:Tsang J. Phys. Chem. Ref. Data 17, 887 (1988) ic3h7+hco<=>ic3h7cho 1.810e+13 0.000 0.000e+00 !HENRY? !ref: ic3h7cho+ho2<=>ic3h7co+h2o2 3.000e+12 0.000 1.192e+04 !ref:Baldwin, R.R.; Walker, R.W. !ref:Symp. Intl. Comb. Proc. 1979, 17, 525. ic3h7cho+ho2<=>tc3h6cho+h2o2 8.000e+10 0.000 1.192e+04 !ref:Birrell, R.N.; Trotman-Dickenson, A.F. J. Chem. Soc. 1960, 2059 ic3h7cho+ch3<=>ic3h7co+ch4 3.980e+12 0.000 8.700e+03 !ref:Singleton, D.L. et al. Can. J. Chem. 1977, 55, 3321. ic3h7cho+o<=>ic3h7co+oh 7.180e+12 0.000 1.389e+03 !ref:!Baldwin, R.R. et al. J. Chem. Soc. Far. Trans. 1979, 75, 1433 ic3h7cho+o2<=>ic3h7co+ho2 4.000e+13 0.000 3.760e+04 !ref:Semmes et al. Intl. J. Chem. Kinet. 1985, 17, 303. ic3h7cho+oh<=>ic3h7co+h2o 2.690e+10 0.760 -3.400e+02 ic3h7cho+oh<=>tc3h6cho+h2o 1.684e+12 0.000 -7.810e+02 !ref: Curran estimate ic3h7cho+h<=>ic3h7co+h2 2.600e+12 0.000 2.600e+03 ic3h7cho+oh<=>ic3h6cho+h2o 3.120e+06 2.000 -2.980e+02 ic3h7cho+ho2<=>ic3h6cho+h2o2 2.740e+04 2.550 1.550e+04 ic3h7cho+ch3o2<=>ic3h6cho+ch3o2h 4.760e+04 2.550 1.649e+04 !ref:Naroznik, M; Niedzielski, J. J. Photochem. 1986, 32, 281 ic3h7+co<=>ic3h7co 1.500e+11 0.00 4.810e+03 !ref:Curran estimate c3h6+hco<=>ic3h6cho 1.000e+11 0.00 7.800e+03 c2h3cho+ch3<=>ic3h6cho 1.000e+11 0.00 7.800e+03 !HENRY? !ref: !ic4h8+oh<=>ic4h8oh 9.930e+11 0.00 -9.600e+02 !mani removed since in butanol submech !ic4h8oh+o2<=>io2c4h8oh 1.200e+11 0.00 -1.100e+03 !mani removed since in butanol submech !io2c4h8oh=>ch3coch3+ch2o+oh 1.250e+10 0.000 1.890e+04 !mani removed since in butanol submech ic4h9o2<=>ic4h8o2h-i 7.500e+10 0.000 2.440e+04 tc4h9o2<=>tc4h8o2h-i 9.000e+11 0.000 3.450e+04 ic4h9o2<=>ic4h8o2h-t 1.000e+11 0.000 2.920e+04 !HENRY which direction are these defined ic4h9o2<=>ic4h8+ho2 2.265e+35 -7.220 3.949e+04 !rev/ 2.996e+26 -5.331 2.124e+04 / tc4h9o2<=>ic4h8+ho2 7.612e+42 -9.410 4.149e+04 !rev/ 6.344e+31 -7.203 1.716e+04 / !HENRY? !ref: ic4h8o2h-i+o2<=>ic4h8ooh-io2 2.260e+12 0.000 0.000e+00 tc4h8o2h-i+o2<=>tc4h8ooh-io2 2.260e+12 0.000 0.000e+00 ic4h8o2h-t+o2<=>ic4h8ooh-to2 1.410e+13 0.000 0.000e+00 !HENRY !ref: ic4h8ooh-io2<=>ic4ketii+oh 5.000e+10 0.000 2.140e+04 ic4h8ooh-to2<=>ic4ketit+oh 4.000e+11 0.000 3.150e+04 tc4h8ooh-io2<=>tic4h7q2-i 7.500e+10 0.000 2.440e+04 !ref:curran estimate ic4h7ooh+ho2<=>tic4h7q2-i 1.000e+11 0.000 1.060e+04 !HENRY? !ref: ic4h8ooh-io2<=>iic4h7q2-i 3.750e+10 0.000 2.440e+04 ic4h8ooh-io2<=>iic4h7q2-t 1.000e+11 0.000 2.920e+04 ic4h8ooh-to2<=>tic4h7q2-i 6.000e+11 0.000 3.450e+04 !ref:curran estimate ac3h5ooh+ch2o2h<=>iic4h7q2-i 8.500e+10 0.000 1.060e+04 ic4h7ooh+ho2<=>iic4h7q2-t 1.000e+11 0.000 7.800e+03 !HENRY????? !dummy reaction and dummy species ch2o2h to allow 4 species on rhs of reaction ch2o2h<=>ch2o+oh 9.000e+14 0.000 1.500e+03 !rev/ 1.869e+11 1.100 3.684e+04 / !HENRY !ref? ic4ketii=>ch2o+c2h5co+oh 1.500e+16 0.000 4.200e+04 ic4ketit=>ch3coch3+hco+oh 9.500e+15 0.000 4.254e+04 !HENRY? !ref: ic4h8+ho2<=>tc4h8o2h-i 3.970e+11 0.000 1.262e+04 ic4h8+ho2<=>ic4h8o2h-t 3.970e+11 0.000 1.262e+04 !HENRY full ref? !REF:green 2003 ic4h8o2h-i<=>cc4h8o+oh 4.470e+11 0.000 2.190e+04 ic4h8o2h-t<=>ic4h8o+oh 3.090e+12 0.000 1.340e+04 tc4h8o2h-i<=>ic4h8o+oh 3.980e+12 0.000 1.700e+04 !HENRY? !ref: ic4h8o2h-i=>oh+ch2o+c3h6 8.451e+15 -0.680 2.917e+04 ic4h8<=>c3h5-t+ch3 1.920e+66 -14.220 1.281e+05 ic4h8<=>ic4h7+h 3.070e+55 -11.490 1.143e+05 ic4h8+h<=>c3h6+ch3 5.680e+33 -5.720 2.000e+04 !HENRY ful ref? !ref:Analogy with Tsang '92: c3h6 + r = products ic4h8+h<=>ic4h7+h2 3.400e+05 2.500 2.492e+03 !ref:Analogy with Tsang '91: c3h6 + r = products ic4h8+o=>ch2co+ch3+ch3 3.330e+07 1.760 7.600e+01 !wkm 22/04/2010 !forward only !ic4h8+o<=>ic3h6co+h+h 1.660e+07 1.760 7.600e+01 !rev/ 0.000e+00 0.000 0.000e+00 / !HENRY? !ref: ic4h8+o=>ic3h6co+h+h 1.660e+07 1.760 7.600e+01 !ref:Analogy with Tsang '91: c3h6 + r = products ic4h8+o<=>ic4h7+oh 1.206e+11 0.700 7.633e+03 !HENRY? !ref: ic4h8+ch3<=>ic4h7+ch4 4.420e+00 3.500 5.675e+03 ic4h8+ho2<=>ic4h7+h2o2 1.928e+04 2.600 1.391e+04 !ref:analogy with rh + ro2 --> r + ro2h ic4h8+o2cho<=>ic4h7+ho2cho 1.928e+04 2.600 1.391e+04 !HENRY? !ref: ic4h8+o2<=>ic4h7+ho2 6.000e+12 0.000 3.990e+04 !ref:westbrook and pitz estimate 1983 ic4h8+c3h5-a<=>ic4h7+c3h6 7.940e+11 0.000 2.050e+04 ic4h8+c3h5-s<=>ic4h7+c3h6 7.940e+11 0.000 2.050e+04 ic4h8+c3h5-t<=>ic4h7+c3h6 7.940e+11 0.000 2.050e+04 !tsang J. Phys. Chem. Ref. Data 20, 221-273 (1991) ic4h8+oh<=>ic4h7+h2o 5.200e+06 2.000 -2.980e+02 ic4h8+o<=>ic3h7+hco 1.580e+07 1.760 -1.216e+03 !HENRY? !ref: ic4h8+ch3o2<=>ic4h7+ch3o2h 1.928e+04 2.600 1.391e+04 !ref:baldwin, r. r., dean, c. e., and walker, r. w., jcs faraday 2, 82, 1445 (1986) ic4h8+ho2<=>ic4h8o+oh 1.290e+12 0.000 1.334e+04 !ref:anology with Bozzelli c3h5-a + o2 @ 10 atm ic4h7+o2<=>ic3h5cho+oh 2.470e+13 -0.450 2.302e+04 ic4h7+o2<=>ch3coch2+ch2o 7.140e+15 -1.210 2.105e+04 ic4h7+o2=>c3h4-a+ch2o+oh 7.290e+29 -5.710 2.145e+04 !HENRY? !ref: ic4h7+o<=>ic3h5cho+h 6.030e+13 0.000 0.000e+00 ic4h7<=>c3h4-a+ch3 1.230e+47 -9.740 7.426e+04 ch3o2+ic4h7<=>ch3o+ic4h7o 7.000e+12 0.000 -1.000e+03 ic4h7+ho2<=>ic4h7o+oh 7.000e+12 0.000 -1.000e+03 c3h5-t+ch2o<=>ic4h7o 1.000e+11 0.000 1.260e+04 !ref:Ea=8.6+7 (Ring Strain + Eabs of Primary H by RO) ic4h7o<=>ic4h6oh 1.391e+11 0.000 1.560e+04 !HENRY? !ref? ic4h7o<=>ic3h5cho+h 5.000e+13 0.000 2.910e+04 !ref:analogy c3h5-a + x --> products ic4h6oh+h2<=>ic4h7oh+h 2.160e+04 2.380 1.899e+04 !HENRY? !ref: ic4h7oh+o2<=>ic4h6oh+ho2 6.000e+13 0.000 3.990e+04 !ref:rate constant analogy to c3h5-a + ch2o (x 5) ic4h6oh+ch2o<=>ic4h7oh+hco 6.300e+08 1.900 1.819e+04 !ref:curran estimate ic4h6oh+ic4h8<=>ic4h7oh+ic4h7 4.700e+02 3.300 1.984e+04 ic4h6oh+h<=>ic4h7oh 1.000e+14 0.000 0.000e+00 !HENRY? !REF? ic4h6oh+h2o2<=>ic4h7oh+ho2 7.830e+05 2.050 1.358e+04 c3h4-a+ch2oh<=>ic4h6oh 1.000e+11 0.000 9.200e+03 !ref:From Baulch et al. J. Phys. Chem. Ref. Data, 21, 411--429, 1992 ic4h7o+o2<=>ic3h5cho+ho2 3.000e+10 0.000 1.649e+03 !ref:Tsang & Hampson, Methane, J. Phys. Chem. Ref. Data, vol 15, 1986 !ref:analogy ch3o + x --> ch2o + hx ic4h7o+ho2<=>ic3h5cho+h2o2 3.000e+11 0.000 0.000e+00 ic4h7o+ch3<=>ic3h5cho+ch4 2.400e+13 0.000 0.000e+00 ic4h7o+o<=>ic3h5cho+oh 6.000e+12 0.000 0.000e+00 ic4h7o+oh<=>ic3h5cho+h2o 1.810e+13 0.000 0.000e+00 ic4h7o+h<=>ic3h5cho+h2 1.990e+13 0.000 0.000e+00 !ref:curran estimate ic3h5cho+oh<=>ic3h5co+h2o 2.690e+10 0.760 -3.400e+02 !ref:analogous to isobuteraldehyde + x ic3h5cho+ho2<=>ic3h5co+h2o2 1.000e+12 0.000 1.192e+04 ic3h5cho+ch3<=>ic3h5co+ch4 3.980e+12 0.000 8.700e+03 ic3h5cho+o<=>ic3h5co+oh 7.180e+12 0.000 1.389e+03 !HENRY? !ref: ic3h5cho+o2<=>ic3h5co+ho2 2.000e+13 0.000 4.070e+04 !ref:analogous to isobuteraldehyde + x ic3h5cho+h<=>ic3h5co+h2 2.600e+12 0.000 2.600e+03 !reverse c2h3 + co --> ch2=chco Tsang/Hampson 86 forward from thermrxn. ic3h5co<=>c3h5-t+co 1.278e+20 -1.890 3.446e+04 !ref:analogy with c3h5-a + ch3 --> 1-c4h8 Tsang 91 (propene). tc3h6ocho+oh<=>tc3h6cho+ho2 2.018e+17 -1.200 2.101e+04 !ref:Curran and Gaffuri, 1995. tc3h6ocho<=>ch3coch3+hco 3.980e+13 0.000 9.700e+03 !HENRY? !ref: ic3h5cho+h<=>tc3h6cho 1.300e+13 0.000 1.200e+03 ic3h6co+h<=>tc3h6cho 1.300e+13 0.000 4.800e+03 !ref:analogy with c3h5-a + x --> products. Literature values tc3h6cho+h2<=>ic3h7cho+h 2.160e+05 2.380 1.899e+04 !Curran estimate ic4h7o+oh<=>ic4h7ooh 1.000e+11 0.000 0.000e+00 ic4h7o+h<=>ic4h7oh 4.000e+13 0.000 0.000e+00 !ref:analogy with ic4h9 --> ic4h8 + h ic4h7oh+h<=>ic4h8oh 1.000e+13 0.000 1.200e+03 !ref:analogy with hco + h2 --> ch2o + h !ref:(Tsang/Hampson 86) X 5 ic4h7o+h2<=>ic4h7oh+h 9.050e+06 2.000 1.783e+04 !ref:curran estimate ic4h7+oh<=>ic4h7oh 3.000e+13 0.000 0.000e+00 !pitz estimate ic4h7oh+hco<=>ic4h7o+ch2o 3.020e+11 0.00 1.816e+04 !ref:analogy with c3h5-a + x --> products. Literature values tc3h6cho+ch2o<=>ic3h7cho+hco 2.520e+08 1.900 1.819e+04 tc3h6cho+ic4h8<=>ic3h7cho+ic4h7 4.700e+02 3.300 1.984e+04 !ref:analogy to 1c4h8+oh ic3h6co+oh<=>ic3h7+co2 1.730e+12 0.000 -1.010e+03 !ref:curran estimate tc3h6cho+oh<=>tc3h6ohcho 5.000e+13 0.000 0.000e+00 !ref:!Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) tc3h6oh+hco<=>tc3h6ohcho 1.810e+13 0.000 0.000e+00 !ref:analogy with ch3choh --> ch3cho + h. !ref:Natarajan & Bhaskaran Symp. Intl. Shock 13 ch3coch3+h<=>tc3h6oh 8.000e+12 0.000 9.500e+03 !ref:based on ic4h8 + h = ic4h9 ic3h5oh+h<=>tc3h6oh 6.250e+11 0.510 4.020e+03 !wkm 22/04/2010 !I need to check this more carefully !define in the reverse direction !ic3h5oh<=>c3h5-t+oh 7.369e+19 -0.940 1.091e+05 !rev/ 5.000e+13 0.000 0.000e+00 / !ref:reverse by analogy hco + oh --> products c3h5-t+oh<=>ic3h5oh 5.000e+13 0.000 0.000e+00 !HENRY? !ref: tc3h6cho+o2<=>tc3h6o2cho 1.990e+17 -2.100 0.000e+00 tc3h6o2cho<=>ic3h5o2hcho 6.000e+11 0.000 2.988e+04 tc3h6o2cho<=>tc3h6o2hco 1.000e+11 0.000 2.575e+04 !ref:reverse analogy ic4h8 + ch3 --> neoc5h11. !ref:Slagle et al. J. Phys. Chem. 1991, 95 ic3h5cho+ho2<=>ic3h5o2hcho 2.230e+11 0.00 1.060e+04 !HENRY? !ref: tc3h6o2hco=>ch3coch3+co+oh 4.244e+18 -1.430 4.800e+03 !ref:!Miyoshi, A; Matsui, H; Washida, N.; J. Phys. Chem. 1990, 94, 3016 tc3h6oh+o2<=>ch3coch3+ho2 2.230e+13 0.000 0.000e+00 !ref:curran estimate ic3h6co+oh<=>tc3h6oh+co 2.000e+12 0.000 -1.010e+03 !should be removed completely !tc3h6cho+o2<=>ic3h5cho+ho2 2.725e-19 0.000 7.240e+03 !rev/ 1.390e+11 -0.200 1.731e+04 / !tc3h6cho+o2<=>ch3coch3+co+oh 3.620e-20 0.000 0.000e+00 !rev/ 0.000e+00 0.000 0.000e+00 / !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+12 0.000 1.310e+03 !ref:Curran estimate tc3h6cho+ch3<=>ic3h5cho+ch4 3.010e+12 -0.320 -1.310e+02 !ref:reverse addn. across double bond. Forward from thermrxn. Curran 95 tc4h8cho<=>ic3h5cho+ch3 1.000e+13 0.000 2.629e+04 tc4h8cho<=>ic4h8+hco 8.520e+12 0.000 2.009e+04 !ref:Curran estimate tc4h8cho+o2<=>o2c4h8cho 2.000e+12 0.000 0.000e+00 o2c4h8cho<=>o2hc4h8co 2.160e+11 0.000 1.536e+04 ic4h8o2h-t+co<=>o2hc4h8co 1.500e+11 0.000 4.809e+03 !ref:pitz estimate ic4h7o+ic4h8<=>ic4h7oh+ic4h7 2.700e+11 0.000 4.000e+03 !HENRY: !ref: ic4h6oh+ho2=>ch2cch2oh+ch2o+oh 1.446e+13 0.000 0.000e+00 !ref:curran estimate ic4h8+ch2cch2oh<=>ic4h7+c3h5oh 7.940e+11 0.000 2.050e+04 ch2cch2oh+h2o2<=>c3h5oh+ho2 3.010e+09 0.00 2.583e+03 c3h5oh+oh<=>ch2cch2oh+h2o 5.060e+12 0.000 5.960e+03 c3h5oh+h<=>ch2cch2oh+h2 3.900e+05 2.500 5.821e+03 c3h5oh+o2<=>ch2cch2oh+ho2 4.000e+13 0.000 6.069e+04 c3h5oh+ch3<=>ch2cch2oh+ch4 2.400e+11 0.000 8.030e+03 !wkm 22/04/2010 !Bill's reverse rate is quite different? !I need to check this more carefully !define in the reverse direction !ic4h7oh<=>ch2cch2oh+ch3 1.247e+20 -0.980 9.857e+04 !rev/ 3.000e+13 0.000 0.000e+00 / !ref:curran estimate ch2cch2oh+ch3<=>ic4h7oh 3.000e+13 0.000 0.000e+00 ch2cch2oh+h<=>c3h5oh 1.000e+14 0.00 0.000e+00 ch2cch2oh+o2=>ch2oh+co+ch2o 4.335e+12 0.000 0.000e+00 ch2cch2oh<=>c2h2+ch2oh 2.163e+40 -8.310 4.511e+04 c3h4-a+oh<=>ch2cch2oh 8.5e+12 0.0 2000.0 !HENRY . This version is missing some reactions for alternative QOOH species from SHARMA !that are included at the end of HCT c4_50 input ! !end c4_54.8_release ! ! n-butanol sub mechanism ! ! class 1 Unimol Decomposition with TRoE fits nc4h9oh(+m)<=>ch3+c3h6oh(+m) 3.790e+24 -2.230 8.807e+04 low /1.7820e+60 -1.2280e+01 8.3980e+04 / troe / 2.3520e-01 7.2400e+02 5.0000e+09 5.0000e+09 / !troe fall-off reaction ! nc4h9oh(+m)<=>c2h5+pc2h4oh(+m) 5.530e+24 -2.230 8.901e+04 low /6.6320e+59 -1.2130e+01 8.4720e+04 / troe / 2.4380e-01 7.4406e+02 5.0000e+09 5.0000e+09 / !troe fall-off reaction ! nc4h9oh(+m)<=>nc3h7+ch2oh(+m) 3.020e+23 -1.880 8.571e+04 low /1.4160e+59 -1.1930e+01 8.3980e+04 / troe / 7.6460e-01 8.3440e+09 7.2480e+02 8.2140e+09 / !troe fall-off reaction nc4h9oh(+m)<=>oh+pc4h9(+m) 6.330e+20 -1.370 9.493e+04 low /6.9020e+51 -1.0210e+01 8.9200e+04 / troe / 7.0300e-01 9.8820e+09 6.3468e+02 1.7860e+09 / !troe fall-off reaction ! nc4h9oh(+m)<=>h+pc4h9o(+m) 6.040e+14 0.100 1.038e+05 low /2.4080e+39 -7.0300e+00 9.5960e+04 / troe / 3.8650e-01 5.6491e+02 4.4380e+09 6.7100e+09 / !troe fall-off reaction ! nc4h9oh(+m)<=>c4h8-1+h2o(+m) 3.520e+13 0.000 6.723e+04 low /1.6900e+75 -1.7040e+01 6.4750e+04 / troe / 8.0000e-02 1.0000e+00 9.9240e+09 9.9240e+09 / !troe fall-off reaction ! ! ! Unimolecular decomposition of h atoms h+c4h8oh-1 = nc4h9oh 4.00e+13 0.0 0.000 h+c4h8oh-2 = nc4h9oh 4.00e+13 0.0 0.000 h+c4h8oh-3 = nc4h9oh 4.00e+13 0.0 0.000 h+c4h8oh-4 = nc4h9oh 4.00e+13 0.0 0.000 ! ! ! class 2 h atom abstraction rxns ! ! ! nc4h9oh+h<=>c4h8oh-4+h2 6.660e+05 2.540 6.756e+03 nc4h9oh+h<=>c4h8oh-3+h2 1.300e+06 2.400 4.471e+03 nc4h9oh+h<=>c4h8oh-2+h2 1.080e+05 2.690 4.440e+03 nc4h9oh+h<=>c4h8oh-1+h2 8.789e+04 2.680 2.915e+03 nc4h9oh+h<=>pc4h9o+h2 9.450e+02 3.140 8.701e+03 ! ! nc4h9oh+oh<=>c4h8oh-4+h2o 5.280E+09 0.970 1.586e+03 nc4h9oh+oh<=>c4h8oh-3+h2o 1.141E+03 2.87 -2.926e+03 nc4h9oh+oh<=>c4h8oh-2+h2o 1.540e+00 3.700 -3.736e+03 nc4h9oh+oh<=>c4h8oh-1+h2o 3.610e+03 2.890 -2.291e+03 nc4h9oh+oh<=>pc4h9o+h2o 5.880e+02 2.820 -5.850e+02 ! nc4h9oh+o<=>c4h8oh-4+oh 9.810e+05 2.430 4.750e+03 nc4h9oh+o<=>c4h8oh-3+oh 5.520e+05 2.450 2.830e+03 nc4h9oh+o<=>c4h8oh-2+oh 1.440e+05 2.610 3.029e+03 nc4h9oh+o<=>c4h8oh-1+oh 1.450e+05 2.470 8.760e+02 nc4h9oh+o<=>pc4h9o+oh 1.460e-03 4.730 1.727e+03 ! nc4h9oh+o2 = ho2+c4h8oh-4 3.000e+13 0.000 5.234e+04 nc4h9oh+o2 = ho2+c4h8oh-3 2.000e+13 0.000 4.980e+04 nc4h9oh+o2 = ho2+c4h8oh-2 2.000e+13 0.000 4.980e+04 nc4h9oh+o2 = ho2+c4h8oh-1 2.000e+13 0.000 4.680e+04 nc4h9oh+o2 = ho2+pc4h9o 1.000e+13 0.000 5.634e+04 ! nc4h9oh+ho2<=>c4h8oh-4+h2o2 8.800E-02 4.310 1.727e+04 nc4h9oh+ho2<=>c4h8oh-3+h2o2 2.760E-04 4.760 1.185e+04 nc4h9oh+ho2<=>c4h8oh-2+h2o2 7.510E-03 4.520 1.471e+04 nc4h9oh+ho2<=>c4h8oh-1+h2o2 3.50E-05 5.260 8.268e+03 nc4h9oh+ho2<=>pc4h9o+h2o2 6.470E-07 5.300 1.053e+04 nc4h9oh+ch3<=>c4h8oh-4+ch4 4.530e-01 3.650 7.154e+03 nc4h9oh+ch3<=>c4h8oh-3+ch4 1.510e+00 3.460 5.481e+03 nc4h9oh+ch3<=>c4h8oh-2+ch4 8.020e+00 3.230 6.461e+03 nc4h9oh+ch3<=>c4h8oh-1+ch4 1.993e+01 3.370 7.634e+03 nc4h9oh+ch3<=>pc4h9o+ch4 1.020e+00 3.570 8.221e+03 ! nc4h9oh+hco<=>c4h8oh-4+ch2o 1.020e+05 2.500 1.844e+04 nc4h9oh+hco<=>c4h8oh-3+ch2o 1.090e+07 1.900 1.701e+04 nc4h9oh+hco<=>c4h8oh-2+ch2o 5.160e+05 2.250 1.676e+04 nc4h9oh+hco<=>c4h8oh-1+ch2o 1.000e+07 1.900 1.700e+04 nc4h9oh+hco<=>pc4h9o+ch2o 3.400e+04 2.500 1.350e+04 ! nc4h9oh+ch2oh<=>c4h8oh-4+ch3oh 1.010e+02 2.950 1.397e+04 nc4h9oh+ch2oh<=>c4h8oh-3+ch3oh 6.020e+01 2.950 1.198e+04 nc4h9oh+ch2oh<=>c4h8oh-2+ch3oh 1.530e+01 3.110 1.221e+04 nc4h9oh+ch2oh<=>c4h8oh-1+ch3oh 6.000e+01 2.950 1.200e+04 nc4h9oh+ch2oh<=>pc4h9o+ch3oh 1.200e+02 2.760 1.080e+04 ! nc4h9oh+ch3o<=>c4h8oh-4+ch3oh 2.170e+11 0.000 6.458e+03 nc4h9oh+ch3o<=>c4h8oh-3+ch3oh 1.450e+11 0.000 4.571e+03 nc4h9oh+ch3o<=>c4h8oh-2+ch3oh 3.020e+10 0.180 4.703e+03 nc4h9oh+ch3o<=>c4h8oh-1+ch3oh 1.500e+11 0.000 4.500e+03 nc4h9oh+ch3o<=>pc4h9o+ch3oh 2.300e+10 0.000 2.900e+03 ! ! nc4h9oh+ch3o2<=>c4h8oh-4+ch3o2h 2.380e+04 2.550 1.649e+04 nc4h9oh+ch3o2<=>c4h8oh-3+ch3o2h 9.640e+03 2.600 1.391e+04 nc4h9oh+ch3o2<=>c4h8oh-2+ch3o2h 1.580e+03 2.810 1.405e+04 nc4h9oh+ch3o2<=>c4h8oh-1+ch3o2h 3.000e+12 0.000 1.750e+04 nc4h9oh+ch3o2<=>pc4h9o+ch3o2h 1.500e+12 0.000 1.500e+04 ! nc4h9oh+c2h5<=>c4h8oh-4+c2h6 5.010e+10 0.00 1.340e+04 nc4h9oh+c2h5<=>c4h8oh-3+c2h6 5.010e+10 0.00 1.040e+04 nc4h9oh+c2h5<=>c4h8oh-2+c2h6 5.010e+10 0.00 1.040e+04 nc4h9oh+c2h5<=>c4h8oh-1+c2h6 2.010e+11 0.00 7.900e+03 nc4h9oh+c2h5<=>pc4h9o+c2h6 1.670e10 0.00 1.340e+04 ! ! class 3beta scission rxns ! !c4h8oh-1 c2h3oh+c2h5<=>c4h8oh-1 8.80e+03 2.48 6.13e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 nc3h7cho+h<=>c4h8oh-1 8.000e+12 0.000 9.500e+03 !!ref:analogy with ch3choh --> ch3cho + h. Natarajan & Bhaskaran Symp. Intl. Shock 13 c4h7oh1-1+h<=>c4h8oh-1 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ! !c4h8oh-2 c4h8-1+oh<=>c4h8oh-2 9.93e+11 0.00 -9.60e+02 !ref Black oh addition to 1c4h8 c3h5oh+ch3<=>c4h8oh-2 1.76E+04 2.48 6.13E+03 !ref henry ch3 addition to c3h6 to produce 2c4h9 h+c4h7oh2-1<=>c4h8oh-2 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7 h+c4h7oh1-1<=>c4h8oh-2 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7 ! !c4h8oh-3 c3h6+ch2oh<=>c4h8oh-3 8.80e+03 2.48 6.130e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 c4h7oh1-4+h<=>c4h8oh-3 4.24e+11 0.51 1.23e+03 !ref henry h addition to c3h6 to produce ic3h7 c4h7oh2-1+h<=>c4h8oh-3 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ! !c4h8oh-4 c2h4+pc2h4oh<=>c4h8oh-4 8.8e+03 2.480 6.13e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 h+c4h7oh1-4<=>c4h8oh-4 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ! ! the rxn pc4h9o = ch2o+nc3h7 is included above. h+nc3h7cho = pc4h9o 1.000E+12 0.00 5.860E+03 ! !class 4 Isomerization rxns ! ! pc4h9o<=>c4h8oh-4 1.32e-01 3.632 2.689e+03 !6m pc4h9o<=>c4h8oh-3 5.32e-10 6.204 6.710e+03 !5m c4h8oh-4<=>c4h8oh-1 3.30e-19 8.638 5.268e+03 !5m ! ! Class 5 h atom asbtraction from butenols ! abstract h from allylic site only c4h7oh1-3+h<=>c4h6oh1-32+h2 3.376e+05 2.360 2.070e+02 c4h7oh1-3+o<=>c4h6oh1-32+oh 9.590e+12 0.000 1.967e+03 c4h7oh1-3+oh<=>c4h6oh1-32+h2o 2.764e+04 2.640 -1.919e+03 c4h7oh1-3+ch3<=>c4h6oh1-32+ch4 3.690e+00 3.310 4.002e+03 c4h7oh1-3+ho2<=>c4h6oh1-32+h2o2 4.820e+03 2.550 1.053e+04 c4h7oh1-3+ch3o2<=>c4h6oh1-32+ch3o2h 4.820e+03 2.550 1.053e+04 c4h7oh1-3+ch3o<=>c4h6oh1-32+ch3oh 4.000e+01 2.900 8.609e+03 ! ! h atom asbtraction from butenols ! abstract h from allylic site only and leads to a lumped radical c4h7oh2-1+h<=>c4h6oh1-32+h2 1.730e+05 2.500 2.492e+03 c4h7oh2-1+o<=>c4h6oh1-32+oh 5.240e+11 0.700 5.884e+03 c4h7oh2-1+oh<=>c4h6oh1-32+h2o 3.120e+06 2.000 -2.980e+02 c4h7oh2-1+ch3<=>c4h6oh1-32+ch4 3.690e+00 3.310 4.002e+03 c4h7oh2-1+ho2<=>c4h6oh1-32+h2o2 2.700e+04 2.500 1.234e+04 c4h7oh2-1+ch3o2<=>c4h6oh1-32+ch3o2h 2.700e+04 2.500 1.234e+04 ! !h atom asbtraction from butenols ! abstract h from allylic site only and leads to a lumped radical c4h7oh1-4+h<=>c4h6oh1-32+h2 3.376e+05 2.360 2.070e+02 c4h7oh1-4+o<=>c4h6oh1-32+oh 9.590e+12 0.000 1.967e+03 c4h7oh1-4+oh<=>c4h6oh1-32+h2o 2.764e+04 2.640 -1.919e+03 c4h7oh1-4+ch3<=>c4h6oh1-32+ch4 3.690e+00 3.310 4.002e+03 c4h7oh1-4+ho2<=>c4h6oh1-32+h2o2 4.820e+03 2.550 1.053e+04 c4h7oh1-4+ch3o2<=>c4h6oh1-32+ch3o2h 4.820e+03 2.550 1.053e+04 c4h7oh1-4+ch3o<=>c4h6oh1-32+ch3oh 4.000e+01 2.900 8.609e+03 ! !h atom asbtraction from butenols ! abstract h from allylic site only and leads to a lumped radical c4h7oh2-2+h<=>c4h6oh1-32+h2 1.730e+05 2.500 2.492e+03 c4h7oh2-2+o<=>c4h6oh1-32+oh 5.240e+11 0.700 5.884e+03 c4h7oh2-2+oh<=>c4h6oh1-32+h2o 3.120e+06 2.000 -2.980e+02 c4h7oh2-2+ch3<=>c4h6oh1-32+ch4 3.690e+00 3.310 4.002e+03 c4h7oh2-2+ho2<=>c4h6oh1-32+h2o2 2.700e+04 2.500 1.234e+04 c4h7oh2-2+ch3o2<=>c4h6oh1-32+ch3o2h 2.700e+04 2.500 1.234e+04 ! ! !h atom asbtraction from butenols ! abstract h from allylic site only c4h7oh1-2+h<=>c4h6oh1-32+h2 1.730e+05 2.500 2.492e+03 c4h7oh1-2+o<=>c4h6oh1-32+oh 5.240e+11 0.700 5.884e+03 c4h7oh1-2+oh<=>c4h6oh1-32+h2o 3.120e+06 2.000 -2.980e+02 c4h7oh1-2+ch3<=>c4h6oh1-32+ch4 3.690e+00 3.310 4.002e+03 c4h7oh1-2+ho2<=>c4h6oh1-32+h2o2 2.700e+04 2.500 1.234e+04 c4h7oh1-2+ch3o2<=>c4h6oh1-32+ch3o2h 2.700e+04 2.500 1.234e+04 ! !h atom asbtraction from butenols ! abstract h from allylic site only c4h7oh1-1+h<=>c4h6oh1-13+h2 3.376e+05 2.360 2.070e+02 c4h7oh1-1+o<=>c4h6oh1-13+oh 9.590e+12 0.000 1.967e+03 c4h7oh1-1+oh<=>c4h6oh1-13+h2o 2.764e+04 2.640 -1.919e+03 c4h7oh1-1+ch3<=>c4h6oh1-13+ch4 3.690e+00 3.310 4.002e+03 c4h7oh1-1+ho2<=>c4h6oh1-13+h2o2 4.820e+03 2.550 1.053e+04 c4h7oh1-1+ch3o2<=>c4h6oh1-13+ch3o2h 4.820e+03 2.550 1.053e+04 c4h7oh1-1+ch3o<=>c4h6oh1-13+ch3oh 4.000e+01 2.900 8.609e+03 ! ! Class 6 keto-enol isomerizations ! ! rxns for propenols and butenols c4h7oh1-1+ho2<=>nc3h7cho+ho2 1.490e+05 1.67 6.810e+03 c4h7oh1-2+ho2<=>c2h5coch3 +ho2 1.490e+05 1.67 6.810e+03 c4h7oh2-2+ho2<=>c2h5coch3+ho2 1.490e+05 1.67 6.810e+03 ! ch3chchoh+ho2<=>c2h5cho+ho2 1.490e+05 1.67 6.810e+03 ic3h5oh+ho2<=>ch3coch3+ho2 1.490e+05 1.67 6.810e+03 ! ! formic acid catalyzed keto-enol isomerization c2h3oh+hocho=ch3cho+hocho 2.81E-02 3.286 -4509 rev / 7.04E+04 1.209 556 / c4h7oh1-1+ hocho <=>nc3h7cho+ hocho 2.81E-02 3.286 -4509 rev / 7.04E+04 1.209 556 / c4h7oh1-2+ hocho <=>c2h5coch3 + hocho 2.81E-02 3.286 -4509 rev / 7.04E+04 1.209 556 / c4h7oh2-2+ hocho <=>c2h5coch3+ hocho 2.81E-02 3.286 -4509 rev / 7.04E+04 1.209 556 / ! ch3chchoh+ hocho <=>c2h5cho+ hocho 2.81E-02 3.286 -4509 rev / 7.04E+04 1.209 556 / ic3h5oh+ hocho <=>ch3coch3+ hocho 2.81E-02 3.286 -4509 rev / 7.04E+04 1.209 556 / ! ! ! Tautomerization of 1-propenol (ch3chchoh) to propanal (c2h5cho) ! ch3chchoh<=>c2h5cho 8.59e+11 0.318 5.59e4 ! ic3h5oh<=>ch3coch3 8.59e+11 0.318 5.59e+04 ! ! Tautomerization of 1-butenol (c4h7oh-1) to propanal (nc3h7cho) ! c4h7oh1-1<=>nc3h7cho 8.59e+11 0.318 5.59e+04 ! ! Tautomerization of c4h7oh1-2 to ethylmethylketone (c2h5coch3) ! c4h7oh2-1<=>c2h5coch3 8.59e+11 0.318 5.59e4 ! ! Tautomerization of c4h7oh2-2 to ethylmethylketone (c2h5coch3) ! c4h7oh2-2<=>c2h5coch3 8.59e+11 0.318 5.59e4 ! ! Tautomerization of ic3h6choh to ibutanal (ic3h7cho) ! ic3h6choh<=>ic3h7cho 8.59e+11 0.318 5.59e4 ! ! Class 7 o2 and h addition to butenols c4h7oh1-3+o2<=>c4h6oh1-32+ho2 6.000e+12 0.000 3.719e+04 ! ! o2 addition to butenols c4h7oh2-1+o2<=>c4h6oh1-32+ho2 6.000e+12 0.000 3.719e+04 ! ! o2 addition to butenols c4h7oh1-4+o2<=>c4h6oh1-32+ho2 6.000e+12 0.000 3.719e+04 ! ! o2 addition to butenols c4h7oh2-2+o2<=>c4h6oh1-32+ho2 6.000e+12 0.000 3.719e+04 ! ! o2 addition rxn c4h7oh1-2+o2<=>c4h6oh1-32+ho2 4.000e+12 0.000 3.990e+04 ! ! o2 addition rxn c4h7oh1-1+o2<=>c4h6oh1-13+ho2 4.000e+12 0.000 3.719e+04 ! !Hydrogen atom addition to double bond ! c3h5oh+h<=>c2h4+ch2oh 6.26e+13 0.0 4.50e3 ic3h5oh+h<=>c2h3oh+ch3 6.26e+13 0.0 4.50e3 ic3h5oh+h<=>c3h6+oh 6.26e+13 0.0 4.50e3 ch3chchoh+h<=>c2h3oh+ch3 6.26e+13 0.0 4.50e3 ch3chchoh+h<=>c3h6+oh 6.26e+13 0.0 4.50e3 ic3h6choh+h<=>ch3chchoh+ch3 6.26e+13 0.0 4.50e3 ic3h6choh+h<=>ic4h8+oh 6.26e+13 0.0 4.50e3 c4h7oh1-1+h<=>c4h8-1+oh 6.26e+13 0.0 4.50e3 c4h7oh1-1+h<=>c2h3oh+c2h5 6.26e+13 0.0 4.50e3 c4h7oh1-2+h<=>c4h8-1+oh 6.26e+13 0.0 4.50e3 c4h7oh1-2+h<=>c2h3oh+c2h5 6.26e+13 0.0 4.50e3 c4h7oh2-2+h<=>ic3h5oh+ch3 6.26e+13 0.0 4.50e3 c4h7oh2-2+h<=>c4h8-2+oh 6.26e+13 0.0 4.50e3 c4h7oh2-2+h<=>ch3chchoh+ch3 6.26e+13 0.0 4.50e3 ic3h5ch2oh+h<=>ch3+c3h5oh 6.26e+13 0.0 4.50e3 c4h7oh1-3+h<=>c2h4+sc2h4oh 6.26e+13 0.0 4.50e3 c4h7oh1-4+h<=>c2h4+pc2h4oh 6.26e+13 0.0 4.50e3 c4h7oh2-1+h<=>c3h6+ch2oh 6.26e+13 0.0 4.50e3 c4h7oh2-1+h<=>c4h8-2+oh 6.26e+13 0.0 4.50e3 c4h7oh2-1+h<=>ch3chchoh+ch3 6.26e+13 0.0 4.50e3 ! ! ! class 8 ! decomposition of butenol radicals c4h6oh1-32<=>c4h6+oh 7.035e+16 -1.012 3.607e+04 ! c4h6oh1-13<=>c4h5oh-13+h 7.722e+12 0.488 4.394e+04 ! !! Class 8 for propenols c3h6+oh<=>ic3h6oh 2.92e+12 0.00 -1.0e+03 !ref Johnson et al. propanol 2009 c3h6+oh c2h3oh+ch3<=>ic3h6oh 1.89e+03 2.67 6.85e+03 !ref ch3 addition to c3h6 to produce ic4h9 ic3h5oh+h<=>ic3h6oh 6.25e+11 0.51 2.62e+03 !ref h addition to ic4h8 to produce ic4h9 ! !c3h6oh-1 c2h5cho+h<=>c3h6oh-1 4.24e11 0.51 1.23e+03 !ref h addition to c3h6 to produce ic3h7 ch3chchoh+h<=>c3h6oh-1 2.50e11 0.51 2.62e+03 !ref h addition to c3h6 to produce nc3h7 ch3+c2h3oh<=>c3h6oh-1 1.76e04 2.48 6.130e+03 !ref ch3 addition to c3h6 to produce sC4H9 ! !c3h6oh-2 c3h6+oh<=>c3h6oh-2 4.95e+11 0.00 -9.600e+02 !ref Johnson et al. propanol 2009 c3h6+oh h+ch3chchoh<=>c3h6oh-2 2.50e11 0.51 2.62e+03 !ref h addition to c3h6 to produce nc3h7 h+c3h5oh<=>c3h6oh-2 4.24e11 0.51 1.23e+03 !ref h addition to c3h6 to produce ic3h7 ! ! ! Class 9 Unimolecular decomposition of butenols. ! c4h7oh1-3<=>c4h71-3+oh 2.367e+20 -1.189 9.434e+04 c4h7oh1-3<=>c2h3+sc2h4oh 6.644e+19 -1.132 7.459e+04 ! !Unimolecular decomposition of butenols. ! c4h7oh2-1<=>c4h71-3+oh 2.367e+20 -1.189 9.434e+04 c4h7oh2-1<=>c3h5-a+ch2oh 6.644e+19 -1.132 7.459e+04 ! ! Unimolecular decomposition of butenols. ! c4h7oh1-4<=>c4h71-4+oh 2.367e+20 -1.189 9.434e+04 c4h7oh1-4<=>c2h3+pc2h4oh 6.644e+19 -1.132 7.459e+04 ! ! Unimolecular decomposition of butenols. ! c4h7oh2-2<=>c4h72-2+oh 2.367e+20 -1.189 9.434e+04 ! !Unimolecular decomposition of butenols. ! c4h7oh1-2<=>c4h71-2+oh 5.887e+19 -0.956 9.595e+04 c4h7oh1-2<=>c2h5+ch2cho 2.214e+22 -1.576 9.752e+04 ! !Unimolecular decomposition of butenols. ! c4h7oh1-1<=>c2h5+ch2cho 2.214e+22 -1.576 9.752e+04 c4h7oh1-1<=>c4h71-1+oh 5.887e+19 -0.956 9.595e+04 ! ! ! reactions of di-butenols c4h5oh-13<=>c4h5-n+oh 5.610e+21 -1.612 1.060e+05 c4h5oh-13<=>c2h3+ch2cho 2.816e+24 -2.381 9.013e+04 ! ! ! ! ! end of n-butanol sub-mechanism ! !all other isomers ! ! ! Class 1 Unimolecular decompositions ! ! tc4h9oh tc4h9oh(+m)<=>ch3+tc3h6oh(+m) 6.3100e+016 0.000 8.1277e+04 low /9.8207e+074 -16.121 9.2918e+04 / troe /4.0865e-01 1.1043e+03 4.9000e+02 2.8519e+03 / tc4h9oh(+m)<=>oh+tc4h9(+m) 1.2000e+024 -2.130 9.7281e+04 low /4.5291e+074 -16.275 1.0781e+05 / troe /3.6787e-01 4.6909e+02 2.9117e+12 3.6728e+03 / tc4h9oh(+m)<=>h+tc4h9o(+m) 1.1000e+015 0.028 1.0515e+05 low /5.4443e+061 -13.089 1.1469e+05/ troe /3.0333e-01 5.1566e+02 3.9578e+07 2.3865e+03/ tc4h9oh(+m)<=>h+tc4h8oh(+m) 1.3000e+018 -0.449 1.0446e+05 low /1.5420e+065 -13.668 1.1411e+05/ troe /3.2112e-01 5.0726e+02 7.9992e+06 2.5351e+03/ !troe fall-off reaction tc4h9oh(+m)<=>h2o+ic4h8(+m) 1.480e+014 0.000 6.4200e+04 low /5.8705e+095 -22.630 7.9171e+04/ troe /3.2677e-05 3.3260e+02 1.4141e+10 3.8238e+03/ ! !! Class 1 Unimolecular decompositions ! sc4h9oh sc4h9oh(+m)<=>ch3+ic3h6oh(+m) 1.1000e+026 -2.815 9.2354e+04 low /1.5323e+084 -19.166 1.0467e+05 / troe /4.2546e-02 2.7751e+02 3.3602e+06 2.1934e+03 / sc4h9oh(+m)<=>c2h5+sc2h4oh(+m) 1.7280e+026 -2.720 8.6207e+04 low /1.6771e+089 -20.364 9.9453e+04 / troe /5.5845e-03 3.5820e+02 4.9325e+07 2.4761e+03 / sc4h9oh(+m)<=>ch3+c3h6oh-1(+m) 8.5000e+024 -2.530 8.8444e+04 low /9.9116e+085 -19.664 1.0120e+05 / troe /3.9928e-01 2.1747e+02 4.6557e+02 2.2841e+03 / sc4h9oh(+m)<=>oh+sc4h9(+m) 6.4300e+022 -1.865 9.6229e+04 low /1.9022e+078 -17.503 1.0835e+05 / troe /8.6766e-05 2.9341e+02 1.9749e+04 1.6746e+03 / ! sc4h9oh(+m)<=>h+sc4h8ohm(+m) 1.3300e+016 0.017 1.0243e+05 low /5.2180e+066 -14.289 1.1384e+05 / troe /8.9358e-02 3.3651e+02 7.8352e+09 1.6632e+03 / sc4h9oh(+m)<=>h+sc4h8oh-1(+m) 8.8600e+018 -0.818 9.4238e+04 low /6.4242e+075 -16.831 1.0646e+05 / troe /1.0896e-01 8.6767e+01 5.7087e+09 2.4392e+03 / sc4h9oh(+m)<=>h+sc4h8oh-2(+m) 3.6300e+020 -1.323 1.0210e+05 low /2.7063e+071 -15.706 1.1357e+05 / troe /1.8033e-01 2.7439e+02 1.0791e+07 2.1480e+03 / sc4h9oh(+m)<=>h+sc4h8oh-3(+m) 1.3100e+016 0.018 1.0183e+05 low /1.7414e+067 -14.434 1.1335e+05 / troe /1.6051e-01 2.8587e+02 1.5444e+06 2.0576e+03 / sc4h9oh(+m)<=>h+sc4h9o(+m) 2.2000e+014 0.245 1.0485e+05 low /8.5970e+062 -13.509 1.1589e+05 / troe /4.8822e-01 2.7191e+01 2.1032e+10 2.2461e+06 / sc4h9oh(+m)<=>h2o+c4h8-1(+m) 5.00e+013 0.000 6.7960e+04 low /4.8206e+094 -22.464 8.3529e+04 / troe /2.8246e-04 3.6197e+02 1.2873e+04 4.4910e+03 / sc4h9oh(+m)<=>h2o+c4h8-2(+m) 3.500e+013 0.000 6.5900e+04 low /4.6273e+101 -24.473 8.3466e+04 / troe /2.9457e-03 2.9340e+02 5.2057e+10 5.0812e+03 / ! !! Class 1 Unimolecular decompositions ! ! ic4h9oh ic4h9oh(+m)<=>ic3h7+ch2oh(+m) 3.250e+025 -2.413 8.7976e+04 low /1.2327e+073 -15.724 9.2616e+04 / troe /1.3423e-01 7.7539e+02 4.0069e+07 4.4281e+03 / ic4h9oh(+m)<=>c3h6oh-2+ch3(+m) 4.000e+027 -3.110 9.2179e+04 low /4.0463e+066 -14.122 9.0777e+04 / troe /1.4416e-01 8.3591e+02 4.8482e+06 4.5473e+03 / ic4h9oh(+m)<=>oh+ic4h9(+m) 1.400e+021 -1.481 9.4894e+04 low /2.0872e+055 -11.191 9.0431e+04 / troe /5.4471e-04 1.1254e+03 1.6818e+10 3.6352e+03 / ic4h9oh(+m)<=>ic4h8oh-1+h(+m) 5.680e+016 -0.297 9.5908e+04 low /1.8895e+049 -9.561 9.0472e+04 / troe /2.0948e-05 1.1642e+03 1.6818e+10 3.7049e+03 / ic4h9oh(+m)<=>ic4h8oh-2+h(+m) 1.700e+017 -0.467 9.8199e+04 low /2.4779e+046 -8.823 9.0945e+04 / troe /1.4595e-01 1.0340e+03 1.0695e+11 5.1292e+03 / ic4h9oh(+m)<=>ic4h8oh-3+h(+m) 5.000e+017 -0.462 1.0249e+05 low /3.3167e+041 -7.365 9.2821e+04 / troe /2.7069e-01 2.7419e+03 1.2872e+2 9.6562e+03 / ic4h9oh(+m)<=>ic4h9o+h(+m) 1.2000e+015 0.016 1.0518e+05 low /1.4939e+036 -6.144 9.4567e+04 / troe /4.9994e-01 6.2096e+03 6.6550e+02 2.9000e+06 / ic4h9oh(+m)<=>h2o+ic4h8(+m) 4.5600e+013 0.000 6.4970e+04 low /6.0967e+101 -23.781 1.0672e+05 / troe /2.0182e-01 1.2864e+03 1.2824e+03 6.7921e+04 / ! ! Class 2 h atom abstractions ! tc4h9oh tc4h9oh+h<=>tc4h9o+h2 9.450e+02 3.140 8.701e+03 tc4h9oh+h<=>tc4h8oh+h2 1.998e+06 2.540 6.756e+03 ! tc4h9oh+oh<=>tc4h9o+h2o 5.880e+02 2.820 -5.850e+02 tc4h9oh+oh<=>tc4h8oh+h2o 6.930e+00 3.700 -2.416E+03 ! tc4h9oh+o<=>tc4h9o+oh 1.460e-03 4.730 1.727e+03 tc4h9oh+o<=>tc4h8oh+oh 2.943e+06 2.430 4.750e+03 ! tc4h9oh+ho2<=>tc4h9o+h2o2 6.470E-07 5.300 1.053e+04 tc4h9oh+ho2<=>tc4h8oh+h2o2 7.140e+04 2.550 1.649e+04 ! ! tc4h9oh+ch3<=>tc4h9o+ch4 1.020e+00 3.570 8.221e+03 tc4h9oh+ch3<=>tc4h8oh+ch4 1.359e-00 3.650 9.154e+03 ! tc4h9oh+ch3o<=>tc4h9o+ch3oh 2.300e+10 0.000 2.900e+03 tc4h9oh+ch3o<=>tc4h8oh+ch3oh 6.510e+11 0.000 8.458e+03 tc4h9oh+hco<=>tc4h9o+ch2o 3.400e+04 2.500 1.350e+04 tc4h9oh+hco<=>tc4h8oh+ch2o 3.060e+05 2.500 1.844e+04 tc4h9oh+ch2oh<=>tc4h9o+ch3oh 1.200e+02 2.760 1.080e+04 tc4h9oh+ch2oh<=>tc4h8oh+ch3oh 3.030e+02 2.950 1.397e+04 ! tc4h9oh+ch3o2<=>tc4h9o+ch3o2h 1.680e-02 4.120 1.673e+04 tc4h9oh+ch3o2<=>tc4h8oh+ch3o2h 7.140e+04 2.550 1.649e+04 ! tc4h9oh+c2h5<=>tc4h9o+c2h6 1.670e10 0.00 1.340e+04 tc4h9oh+c2h5<=>tc4h8oh+c2h6 1.503e+11 0.00 1.340e+04 ! tc4h9oh+o2 = ho2+tc4h8oh 6.000e+13 0.00 5.234e+04 tc4h9oh+o2 = ho2+tc4h9o 1.000e+13 0.00 5.634e+04 ! !! Class 2 h atom abstractions sc4h9oh+h<=>sc4h9o+h2 9.450e+02 3.140 8.701e+03 sc4h9oh+h<=>sc4h8ohm+h2 6.660e+05 2.540 6.756e+03 sc4h9oh+h<=>sc4h8oh-3+h2 6.660e+05 2.540 6.756e+03 sc4h9oh+h<=>sc4h8oh-2+h2 1.080e+05 2.690 4.440e+03 sc4h9oh+h<=>sc4h8oh-1+h2 4.395e+04 2.680 2.915e+03 ! sc4h9oh+oh<=>sc4h9o+h2o 5.880e+02 2.820 -5.850e+02 sc4h9oh+oh<=>sc4h8ohm+h2o 2.310e+00 3.700 -2.946e+03 sc4h9oh+oh<=>sc4h8oh-3+h2o 5.170e+06 1.806 1.248e+01 sc4h9oh+oh<=>sc4h8oh-2+h2o 1.540e+00 3.700 -3.736e+03 sc4h9oh+oh<=>sc4h8oh-1+h2o 1.805e+03 2.890 -2.611e+03 ! sc4h9oh+o<=>sc4h9o+oh 1.460e-03 4.730 1.727e+03 sc4h9oh+o<=>sc4h8ohm+oh 9.810e+05 2.430 4.750e+03 sc4h9oh+o<=>sc4h8oh-3+oh 9.810e+05 2.430 4.750e+03 sc4h9oh+o<=>sc4h8oh-2+oh 1.440e+05 2.610 3.029e+03 sc4h9oh+o<=>sc4h8oh-1+oh 7.250e+04 2.470 8.760e+02 ! sc4h9oh+ho2<=>sc4h9o+h2o2 6.470E-07 5.300 1.053e+04 sc4h9oh+ho2<=>sc4h8ohm+h2o2 1.130E-02 4.520 1.385E+04 sc4h9oh+ho2<=>sc4h8oh-3+h2o2 4.140E-04 4.760 1.505E+04 sc4h9oh+ho2<=>sc4h8oh-2+h2o2 7.510E-03 4.520 1.471e+04 sc4h9oh+ho2<=>sc4h8oh-1+h2o2 1.250E-05 5.260 7.468E+03 ! ! sc4h9oh+ch3<=>sc4h9o+ch4 1.020e+00 3.570 8.221e+03 sc4h9oh+ch3<=>sc4h8ohm+ch4 4.530e-01 3.650 7.154e+03 sc4h9oh+ch3<=>sc4h8oh-3+ch4 4.530e-01 3.650 7.154e+03 sc4h9oh+ch3<=>sc4h8oh-2+ch4 8.020e+00 3.230 6.461e+03 sc4h9oh+ch3<=>sc4h8oh-1+ch4 9.965e+00 3.370 7.634e+03 ! sc4h9oh+hco<=>sc4h9o+ch2o 3.400e+04 2.500 1.350e+04 sc4h9oh+hco<=>sc4h8ohm+ch2o 1.020e+05 2.500 1.844e+04 sc4h9oh+hco<=>sc4h8oh-3+ch2o 1.020e+05 2.500 1.844e+04 sc4h9oh+hco<=>sc4h8oh-2+ch2o 5.160e+05 2.250 1.676e+04 sc4h9oh+hco<=>sc4h8oh-1+ch2o 5.000e+06 1.900 1.700e+04 ! sc4h9oh+ch2oh<=>sc4h9o+ch3oh 1.200e+02 2.760 1.080e+04 sc4h9oh+ch2oh<=>sc4h8ohm+ch3oh 1.010e+01 2.950 1.397e+04 sc4h9oh+ch2oh<=>sc4h8oh-3+ch3oh 1.010e+01 2.950 1.397e+04 sc4h9oh+ch2oh<=>sc4h8oh-2+ch3oh 1.530e+01 3.110 1.221e+04 sc4h9oh+ch2oh<=>sc4h8oh-1+ch3oh 3.000e+01 2.950 1.200e+04 ! sc4h9oh+ch3o<=>sc4h9o+ch3oh 2.300e+10 0.000 2.900e+03 sc4h9oh+ch3o<=>sc4h8ohm+ch3oh 2.170e+11 0.000 6.458e+03 sc4h9oh+ch3o<=>sc4h8oh-3+ch3oh 2.170e+11 0.000 6.458e+03 sc4h9oh+ch3o<=>sc4h8oh-2+ch3oh 3.020e+10 0.180 4.703e+03 sc4h9oh+ch3o<=>sc4h8oh-1+ch3oh 7.500e+10 0.000 4.500e+03 ! sc4h9oh+ch3o2<=>sc4h9o+ch3o2h 1.500e+12 0.000 1.500e+04 sc4h9oh+ch3o2<=>sc4h8ohm+ch3o2h 2.380e+04 2.550 1.649e+04 sc4h9oh+ch3o2<=>sc4h8oh-3+ch3o2h 2.380e+04 2.550 1.649e+04 sc4h9oh+ch3o2<=>sc4h8oh-2+ch3o2h 1.580e+03 2.810 1.405e+04 sc4h9oh+ch3o2<=>sc4h8oh-1+ch3o2h 1.500e+12 0.000 1.750e+04 ! sc4h9oh+c2h5<=>sc4h9o+c2h6 1.670e10 0.00 1.340e+04 sc4h9oh+c2h5<=>sc4h8ohm+c2h6 5.010e+10 0.00 1.340e+04 sc4h9oh+c2h5<=>sc4h8oh-3+c2h6 5.010e+10 0.00 1.340e+04 sc4h9oh+c2h5<=>sc4h8oh-2+c2h6 5.010e+10 0.00 1.040e+04 sc4h9oh+c2h5<=>sc4h8oh-1+c2h6 1.010e+11 0.00 7.900e+03 ! sc4h9oh+o2 = ho2+sc4h8ohm 3.000e+13 0.000 5.234e+04 sc4h9oh+o2 = ho2+sc4h8oh-3 3.000e+13 0.000 5.234e+04 sc4h9oh+o2 = ho2+sc4h8oh-2 2.000e+13 0.000 4.980e+04 sc4h9oh+o2 = ho2+sc4h8oh-1 1.000e+13 0.000 4.680e+04 sc4h9oh+o2 = ho2+sc4h9o 1.000e+13 0.000 5.634e+04 ! !! Class 2 h atom abstractions ! ! ic4h9oh ic4h9oh+h<=>ic4h9o+h2 9.450e+02 3.140 8.701e+03 ic4h9oh+h<=>ic4h8oh-3+h2 1.332E+06 2.540 6.756E+03 ic4h9oh+h<=>ic4h8oh-2+h2 6.500E+05 2.400 4.471E+03 ic4h9oh+h<=>ic4h8oh-1+h2 8.789e+04 2.680 2.915e+03 ! ic4h9oh+oh<=>ic4h9o+h2o 5.880e+02 2.820 -5.850e+02 ic4h9oh+oh<=>ic4h8oh-3+h2o 7.67E+06 1.843 -1.477E+02 ic4h9oh+oh<=>ic4h8oh-2+h2o 0.770e+00 3.700 -4.94E+03 ic4h9oh+oh<=>ic4h8oh-1+h2o 3.610e+03 2.890 -2.331e+03 ! ic4h9oh+o<=>ic4h9o+oh 1.460e-03 4.730 1.727e+03 ic4h9oh+o<=>ic4h8oh-3+oh 1.962e+06 2.430 4.750e+03 ic4h9oh+o<=>ic4h8oh-2+oh 2.760e+05 2.450 2.830e+03 ic4h9oh+o<=>ic4h8oh-1+oh 7.250e+04 2.470 8.760e+02 ! ic4h9oh+ho2<=>ic4h9o+h2o2 6.470E-07 5.300 1.053e+04 ic4h9oh+ho2<=>ic4h8oh-3+h2o2 4.14E-04 4.760 1.485e+04 ic4h9oh+ho2<=>ic4h8oh-2+h2o2 3.760E-03 4.520 1.171e+04 ic4h9oh+ho2<=>ic4h8oh-1+h2o2 3.50E-05 5.260 8.668E+03 ! ! ic4h9oh+ch3<=>ic4h9o+ch4 1.020e+00 3.570 8.221e+03 ic4h9oh+ch3<=>ic4h8oh-3+ch4 9.060e-01 3.650 7.154e+03 ic4h9oh+ch3<=>ic4h8oh-2+ch4 7.550e-01 3.460 5.481e+03 ic4h9oh+ch3<=>ic4h8oh-1+ch4 1.993e+01 3.370 7.634e+03 ! ic4h9oh+hco<=>ic4h9o+ch2o 3.400e+04 2.500 1.350e+04 ic4h9oh+hco<=>ic4h8oh-3+ch2o 2.040e+05 2.500 1.844e+04 ic4h9oh+hco<=>ic4h8oh-2+ch2o 5.450e+06 1.900 1.701e+04 ic4h9oh+hco<=>ic4h8oh-1+ch2o 1.000e+07 1.900 1.700e+04 ! ic4h9oh+ch2oh<=>ic4h9o+ch3oh 1.200e+02 2.760 1.080e+04 ic4h9oh+ch2oh<=>ic4h8oh-3+ch3oh 2.020e+02 2.950 1.397e+04 ic4h9oh+ch2oh<=>ic4h8oh-2+ch3oh 3.010e+01 2.950 1.198e+04 ic4h9oh+ch2oh<=>ic4h8oh-1+ch3oh 6.000e+01 2.950 1.200e+04 ! ic4h9oh+ch3o<=>ic4h9o+ch3oh 2.300e+10 0.000 2.900e+03 ic4h9oh+ch3o<=>ic4h8oh-3+ch3oh 4.340e+11 0.000 6.458e+03 ic4h9oh+ch3o<=>ic4h8oh-2+ch3oh 7.250e+10 0.000 4.571e+03 ic4h9oh+ch3o<=>ic4h8oh-1+ch3oh 7.500e+10 0.000 4.500e+03 ! ic4h9oh+ch3o2<=>ic4h9o+ch3o2h 1.500e+12 0.000 1.500e+04 ic4h9oh+ch3o2<=>ic4h8oh-3+ch3o2h 4.760e+04 2.550 1.649e+04 ic4h9oh+ch3o2<=>ic4h8oh-2+ch3o2h 4.820e+03 2.600 1.391e+04 ic4h9oh+ch3o2<=>ic4h8oh-1+ch3o2h 1.500e+12 0.000 1.750e+04 ! ic4h9oh+c2h5<=>ic4h9o+c2h6 1.670e10 0.00 1.340e+04 ic4h9oh+c2h5<=>ic4h8oh-3+c2h6 1.000e+11 0.00 1.340e+04 ic4h9oh+c2h5<=>ic4h8oh-2+c2h6 1.010e+11 0.00 7.900e+03 ic4h9oh+c2h5<=>ic4h8oh-1+c2h6 2.010e+11 0.00 7.900e+03 ! ic4h9oh+o2 = ho2+ic4h8oh-3 6.000e+13 0.000 5.234e+04 ic4h9oh+o2 = ho2+ic4h8oh-2 2.000e+13 0.000 4.820e+04 ic4h9oh+o2 = ho2+ic4h8oh-1 2.000e+13 0.000 4.680e+04 ic4h9oh+o2 = ho2+ic4h9o 1.000e+13 0.000 5.634e+04 ! ! ! Class 3 Beta Scission of radicals ! ! ! t-butanol ! ! this rxn is included above in the base mech tc4h9o<=>ch3coch3+ch3 ic4h8+oh<=>tc4h8oh 9.93e+11 0.00 -9.60e+02 !ref Black oh addition to 1c4h8 ic3h5oh+ch3<=>tc4h8oh 1.30e+03 2.48 8.52e+03 !ref henry ch3 addition to ic4h8 to produce neoc5h11 ! !! Class 3 Beta Scission of radicals !iso-butanol ! ! ! ic4h9o decomposition already included above ! !ic4h8oh-1 ch3chchoh+ch3<=>ic4h8oh-1 1.89e+03 2.67 6.85e+03 !ref henry ch3 addition to c3h6 to produce ic4h9 ic3h6choh+h<=>ic4h8oh-1 6.25e+11 0.51 2.62e+03 !ref henry h addition to ic4h8 to produce ic4h9 ic3h7cho+h<=>ic4h8oh-1 8.000e+12 0.000 9.500e+03 !!ref:analogy with ch3choh --> ch3cho + h. Natarajan & Bhaskaran Symp. Intl. Shock 13 ! !ic4h8oh-2 ic3h5ch2oh+h<=>ic4h8oh-2 1.06e+12 0.51 1.23e+03 !ref henry h addition to ic4h8 to produce tc4h9 ic3h6choh+h<=>ic4h8oh-2 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ic4h8+oh<=>ic4h8oh-2 9.93e+11 0.00 -9.60e+02 !ref Black et al. oh addition to 1c4h8 ! !ic4h8oh-3 ch2oh+c3h6<=>ic4h8oh-3 9.45e+02 2.67 6.85e+03 !ref henry ch3 addition to c3h6 to produce ic4h9 ;half the value of pre-exponential factor of methyl addition to propene ch3+c3h5oh<=>ic4h8oh-3 1.89e+03 2.67 6.85e+03 !ref henry methyl addition to c3h6 to produce ic4h9 ic3h5ch2oh+h<=>ic4h8oh-3 6.25e+11 0.51 2.62e+03 !ref henry h addition to ic4h8 to produce ic4h9 ! !! Class 3 Beta Scission of radicals ! s-butanol ! !sc4h8ohm h+c4h7oh1-2<=>sc4h8ohm 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 oh+c4h8-1<=>sc4h8ohm 9.93e+11 0.00 -9.60e+02 !ref henry oh addition to 1c4h8 c2h3oh+c2h5<=>sc4h8ohm 8.80e+03 2.48 6.13e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 ! !sc4h8oh-1 c4h7oh1-2+h<=>sc4h8oh-1 4.24e+11 0.51 1.23e+03 !ref henry h addition to c3h6 to produce ic3h7 c2h5coch3+h<=>sc4h8oh-1 8.000e+12 0.000 9.500e+03 !!ref:analogy with ch3choh --> ch3cho + h. Natarajan & Bhaskaran Symp. Intl. Shock 13 c4h7oh2-2+h<=>sc4h8oh-1 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ch3+ic3h5oh<=>sc4h8oh-1 1.76e+04 2.48 6.13e+03 !ref henry ch3 addition to c3h6 to produce sc4h9 ! !sc4h8oh-2 ch3chchoh+ch3<=>sc4h8oh-2 1.89e+03 2.67 6.85e+03 !ref henry ch3 addition to c3h6 to produce ic4h9 c4h7oh2-2+h<=>sc4h8oh-2 2.50e+11 0.51 2.62e+03 !ref henry h addition to propyne to produce nc3h7 c4h8-2+oh<=>sc4h8oh-2 9.93e+11 0.00 -9.60e+02 !ref Black et al. oh addition to 1c4h8 c4h7oh1-3+h<=>sc4h8oh-2 4.24e+11 0.51 1.23e+03 !ref henry h addition to c3h6 to produce ic3h7 ! !sc4h8oh-3 c4h7oh1-3+h<=>sc4h8oh-3 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 sc2h4oh+c2h4<=>sc4h8oh-3 9.45e+02 2.67 6.85e+03 !ref ch3 addition to c3h6 to produce ic4h9 ;half the value of pre-exponential factor of methyl addition to propene ! ! !! ! ! Class 4 Isomerization ! sc4h9o<=>sc4h8oh-3 2.30e-16 8.112 4.449e+03 !5m ! ! ! ic4h9o<=>ic4h8oh-3 1.59e-15 7.838 4.655e+03 !5m ! ! no isomerizations for tert-butanol ! ! ! Classed 5-9 for enols are included above in butanol sub-mech ! ! class 10 1-hydroxybutyl + O2 reactions to be included in high T mech c4h8oh-1+o2<=>nc3h7cho+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ic4h8oh-1+o2<=>ic3h7cho+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / sc4h8oh-1+o2<=>c2h5coch3+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ! ! ! low T mech LLNL rules ! ! n-butanol ! Class 11 R+O2 ! c4h8oh-1+o2<=>c4h8oh-1o2 1.00E+12 0.000 0.000E+00 !alpha c4h8oh-2+o2<=>c4h8oh-2o2 7.54E+12 0.000 0.000E+00 !secondary c4h8oh-3+o2<=>c4h8oh-3o2 7.54E+12 0.000 0.000E+00 !secondary c4h8oh-4+o2<=>c4h8oh-4o2 4.52E+12 0.000 0.000E+00 !primary ! ! Class 12 ! ! r + ro2 = ro + ro ! c4h8oh-1+c4h8oh-1o2 = c4h8oh-1o+c4h8oh-1o 7.000E+12 0.00 -1.000E+03 c4h8oh-1+c4h8oh-2o2 = c4h8oh-1o+c4h8oh-2o 7.000E+12 0.00 -1.000E+03 c4h8oh-1+c4h8oh-3o2 = c4h8oh-1o+c4h8oh-3o 7.000E+12 0.00 -1.000E+03 c4h8oh-1+c4h8oh-4o2 = c4h8oh-1o+c4h8oh-4o 7.000E+12 0.00 -1.000E+03 ! c4h8oh-2+c4h8oh-1o2 = c4h8oh-2o+c4h8oh-1o 7.000E+12 0.00 -1.000E+03 c4h8oh-2+c4h8oh-2o2 = c4h8oh-2o+c4h8oh-2o 7.000E+12 0.00 -1.000E+03 c4h8oh-2+c4h8oh-3o2 = c4h8oh-2o+c4h8oh-3o 7.000E+12 0.00 -1.000E+03 c4h8oh-2+c4h8oh-4o2 = c4h8oh-2o+c4h8oh-4o 7.000E+12 0.00 -1.000E+03 ! c4h8oh-3+c4h8oh-1o2 = c4h8oh-3o+c4h8oh-1o 7.000E+12 0.00 -1.000E+03 c4h8oh-3+c4h8oh-2o2 = c4h8oh-3o+c4h8oh-2o 7.000E+12 0.00 -1.000E+03 c4h8oh-3+c4h8oh-3o2 = c4h8oh-3o+c4h8oh-3o 7.000E+12 0.00 -1.000E+03 c4h8oh-3+c4h8oh-4o2 = c4h8oh-3o+c4h8oh-4o 7.000E+12 0.00 -1.000E+03 ! c4h8oh-4+c4h8oh-1o2 = c4h8oh-4o+c4h8oh-1o 7.000E+12 0.00 -1.000E+03 c4h8oh-4+c4h8oh-2o2 = c4h8oh-4o+c4h8oh-2o 7.000E+12 0.00 -1.000E+03 c4h8oh-4+c4h8oh-3o2 = c4h8oh-4o+c4h8oh-3o 7.000E+12 0.00 -1.000E+03 c4h8oh-4+c4h8oh-4o2 = c4h8oh-4o+c4h8oh-4o 7.000E+12 0.00 -1.000E+03 ! !Class 13 R + HO2 = RO + OH ! c4h8oh-1+ho2 = c4h8oh-1o+oh 7.000E+12 0.00 -1.000E+03 c4h8oh-2+ho2 = c4h8oh-2o+oh 7.000E+12 0.00 -1.000E+03 c4h8oh-3+ho2 = c4h8oh-3o+oh 7.000E+12 0.00 -1.000E+03 c4h8oh-4+ho2 = c4h8oh-4o+oh 7.000E+12 0.00 -1.000E+03 ! ! !Class 14 R + CH3O2 = RO + OH ! c4h8oh-1+ch3o2 = c4h8oh-1o+ch3o 7.000E+12 0.00 -1.000E+03 c4h8oh-2+ch3o2 = c4h8oh-2o+ch3o 7.000E+12 0.00 -1.000E+03 c4h8oh-3+ch3o2 = c4h8oh-3o+ch3o 7.000E+12 0.00 -1.000E+03 c4h8oh-4+ch3o2 = c4h8oh-4o+ch3o 7.000E+12 0.00 -1.000E+03 ! ! Class 15 RO2=QOOH isomerization c4h8oh-1o2<=>c4h7oh-1ooh-2 2.000e+11 0.000 2.845e+04 !5s beta, +2kcal c4h8oh-1o2<=>c4h7oh-1ooh-3 2.500e+10 0.000 2.045e+04 !6s c4h8oh-1o2<=>c4h7oh-1ooh-4 4.688e+09 0.000 2.195e+04 !7p ! c4h8oh-2o2<=>c2h5cho+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / c4h8oh-2o2<=>c4h7oh-2ooh-4 3.750e+10 0.000 2.400E+04 !6p c4h8oh-2o2<=>c4h7oh-2ooh-3 2.000e+11 0.000 2.645e+04 !5s c4h8oh-2o2<=>c4h7oh-2ooh-1 2.000e+11 0.000 2.445e+04 !5s, alpha -2kcal ! c4h8oh-3o2<=>c4h7oh-3ooh-1 2.500e+10 0.000 1.845e+04 !6s, alpha -2kcal c4h8oh-3o2<=>c4h7oh-3ooh-4 3.000e+11 0.000 2.900e+04 !5p c4h8oh-3o2<=>c4h7oh-3ooh-2 2.000e+11 0.000 2.845e+04 !5s beta, +2kcal ! c4h8oh-4o2<=>c4h7oh-4ooh-3 2.000e+11 0.000 2.645e+04 !5s c4h8oh-4o2<=>c4h7oh-4ooh-2 2.500e+10 0.000 2.245e+04 !6s beta, +2kcal c4h8oh-4o2<=>c4h7oh-4ooh-1 3.120e+09 0.000 1.665e+04 !7s, alpha -2kcal ! ! Class 16 RO2=HO2+alkene c4h8oh-1o2=c4h7oh1-1+ho2 4.308e+36 -7.50 3.951e+04 c4h8oh-2o2=c4h7oh1-1+ho2 4.308e+36 -7.50 3.951e+04 c4h8oh-2o2=c4h7oh2-1+ho2 4.308e+36 -7.50 3.951e+04 c4h8oh-3o2=ho2+c4h7oh2-1 4.308e+36 -7.50 3.951e+04 c4h8oh-3o2=c4h7oh1-4+ho2 4.308e+36 -7.50 3.951e+04 c4h8oh-4o2=ho2+c4h7oh1-4 4.308e+36 -7.50 3.951e+04 ! ! !Class 17 R+R=ROOH+RH c4h8oh-1o2 + ho2 = c4h8oh-1o2h + o2 1.75e+10 0 -3275 c4h8oh-2o2 + ho2 = c4h8oh-2o2h + o2 1.75e+10 0 -3275 c4h8oh-3o2 + ho2 = c4h8oh-3o2h + o2 1.75e+10 0 -3275 c4h8oh-4o2 + ho2 = c4h8oh-4o2h + o2 1.75e+10 0 -3275 ! !Class 18 c4h8oh-1o2 + h2o2 = c4h8oh-1o2h + ho2 2.40e+12 0 1.00e+04 c4h8oh-2o2 + h2o2 = c4h8oh-2o2h + ho2 2.40e+12 0 1.00e+04 c4h8oh-3o2 + h2o2 = c4h8oh-3o2h + ho2 2.40e+12 0 1.00e+04 c4h8oh-4o2 + h2o2 = c4h8oh-4o2h + ho2 2.40e+12 0 1.00e+04 ! ! Class 19 c4h8oh-1o2 + ch3o2 = c4h8oh-1o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-2o2 + ch3o2 = c4h8oh-2o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-3o2 + ch3o2 = c4h8oh-3o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-4o2 + ch3o2 = c4h8oh-4o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / ! ! Class 20 c4h8oh-1o2 + c4h8oh-1o2 = c4h8oh-1o + c4h8oh-1o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-1o2 + c4h8oh-2o2 = c4h8oh-1o + c4h8oh-2o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-1o2 + c4h8oh-3o2 = c4h8oh-1o + c4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-1o2 + c4h8oh-4o2 = c4h8oh-1o + c4h8oh-4o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! c4h8oh-2o2 + c4h8oh-2o2 = c4h8oh-2o + c4h8oh-2o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-2o2 + c4h8oh-3o2 = c4h8oh-2o + c4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-2o2 + c4h8oh-4o2 = c4h8oh-2o + c4h8oh-4o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! c4h8oh-3o2 + c4h8oh-3o2 = c4h8oh-3o + c4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-3o2 + c4h8oh-4o2 = c4h8oh-3o + c4h8oh-4o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! c4h8oh-4o2 + c4h8oh-4o2 = c4h8oh-4o + c4h8oh-4o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! ! !Class 21 ROOH=RO+OH c4h8oh-1o2h = c4h8oh-1o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-2o2h = c4h8oh-2o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-3o2h = c4h8oh-3o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-4o2h = c4h8oh-4o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! !Class 22 hocho + nc3h7= c4h8oh-1o 1.00e+11 0.00 11900 c2h5cho + ch2oh= c4h8oh-2o 1.00e+11 0.00 11900 ch3cho + pc2h4oh= c4h8oh-3o 1.00e+11 0.00 11900 ch2o + c3h6oh-1= c4h8oh-4o 1.00e+11 0.00 11900 ! !Class 23 cyclic ether formation c4h7oh-1ooh-2 = c4h7oho1-2 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / c4h7oh-1ooh-3 = c4h7oho1-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / c4h7oh-1ooh-4 = c4h7oho1-4 + oh 9.38e+09 0.00 7.00e+03 !5m ring rev / 0.00 0.00 0.00 / ! c4h7oh-2ooh-1 = c4h7oho1-2 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / c4h7oh-2ooh-3 = c4h7oho2-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / c4h7oh-2ooh-4 = c4h7oho2-4 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ! c4h7oh-3ooh-1 = c4h7oho1-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / c4h7oh-3ooh-2 = c4h7oho2-3 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / c4h7oh-3ooh-4 = c4h7oho3-4 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ! c4h7oh-4ooh-1 = c4h7oho1-4 + oh 9.38e+09 0.00 7.00e+03 !5m ring rev / 0.00 0.00 0.00 / c4h7oh-4ooh-2 = c4h7oho2-4 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / c4h7oh-4ooh-3 = c4h7oho3-4 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ! ! class 24: qooh = olefin + ho2 ! c4h7oh1-1+ho2 = c4h7oh-1ooh-2 1.00e+11 0.00 1.19e+04 c4h7oh1-1+ho2 = c4h7oh-2ooh-1 1.00e+11 0.00 1.19e+04 c4h7oh2-1+ho2 = c4h7oh-2ooh-3 1.00e+11 0.00 1.19e+04 c4h7oh2-1+ho2 = c4h7oh-3ooh-2 1.00e+11 0.00 1.19e+04 c4h7oh1-4+ho2 = c4h7oh-3ooh-4 1.00e+11 0.00 1.19e+04 c4h7oh1-4+ho2 = c4h7oh-4ooh-3 1.00e+11 0.00 1.19e+04 ! ! Class 25 beta decomposition of qooh ! c4h7oh-1ooh-3 = oh+hocho+c3h6 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / c4h7oh-2ooh-4 = oh+hoch2cho+c2h4 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / c4h7oh-3ooh-1 = oh+ch3cho+c2h3oh 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / c4h7oh-4ooh-2 = oh+ch2o+c3h5oh 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / ! !Class 26 QOOH + O2 O2QOOH ! c4h7oh-2ooh-1+o2<=>nc4ket12+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / c4h7oh-3ooh-1+o2<=>nc4ket13+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / c4h7oh-4ooh-1+o2<=>nc4ket14+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ! c4h7oh-1ooh-2+o2<=>c4h7oh-1ooh-2o2 7.54E+12 0.000 0.000E+00 !secondary c4h7oh-1ooh-3+o2<=>c4h7oh-1ooh-3o2 7.54E+12 0.000 0.000E+00 !secondary c4h7oh-1ooh-4+o2<=>c4h7oh-1ooh-4o2 4.52E+12 0.000 0.000E+00 !primary ! c4h7oh-2ooh-1+o2<=>c4h7oh-2ooh-1o2 1.00E+12 0.000 0.000E+00 !alpha c4h7oh-2ooh-3+o2<=>c4h7oh-2ooh-3o2 7.54E+12 0.000 0.000E+00 !secondary c4h7oh-2ooh-4+o2<=>c4h7oh-2ooh-4o2 4.52E+12 0.000 0.000E+00 !primary ! c4h7oh-3ooh-1+o2<=>c4h7oh-3ooh-1o2 1.00E+12 0.000 0.000E+00 !alpha c4h7oh-3ooh-2+o2<=>c4h7oh-3ooh-2o2 7.54E+12 0.000 0.000E+00 !secondary c4h7oh-3ooh-4+o2<=>c4h7oh-3ooh-4o2 4.52E+12 0.000 0.000E+00 !primary ! c4h7oh-4ooh-1+o2<=>c4h7oh-4ooh-1o2 1.00E+12 0.000 0.000E+00 !alpha c4h7oh-4ooh-2+o2<=>c4h7oh-4ooh-2o2 7.54E+12 0.000 0.000E+00 !secondary c4h7oh-4ooh-3+o2<=>c4h7oh-4ooh-3o2 7.54E+12 0.000 0.000E+00 !secondary ! ! !Class 27 O2QOOH=ketohydroperoxide+oh and other products ! ! c4h7oh-1ooh-2o2<=>c2h5cho+ho2cho+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / c4h7oh-3ooh-2o2<=>c3ket12+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / c4h7oh-4ooh-2o2<=>c3ket13+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ! ! c4h7oh-1ooh-2o2<=>c4ohket1-2+oh 1.000e+11 0.000 2.145e+04 !5s, alpha -2kcal c4h7oh-1ooh-3o2<=>c4ohket1-3+oh 1.250e+10 0.000 1.545e+04 !6s, alpha -2kcal c4h7oh-1ooh-4o2<=>c4ohket1-4+oh 1.560e+09 0.000 1.365e+04 !7s, alpha -2kcal c4h7oh-2ooh-1o2<=>c4ohket2-1+oh 1.000e+11 0.000 2.545e+04 !5s beta, +2kcal c4h7oh-2ooh-3o2<=>c4ohket2-3+oh 1.000e+11 0.000 2.545e+04 !5s beta, +2kcal c4h7oh-2ooh-4o2<=>c4ohket2-4+oh 1.250e+10 0.000 1.945e+04 !6s beta, +2kcal c4h7oh-3ooh-1o2<=>c4ohket3-1+oh 1.250e+10 0.000 1.745e+04 !6s c4h7oh-3ooh-2o2<=>c4ohket3-2+oh 1.000e+11 0.000 2.345e+04 !5s c4h7oh-3ooh-4o2<=>c4ohket3-4+oh 1.000e+11 0.000 2.345e+04 !5s c4h7oh-4ooh-1o2<=>c4ohket4-1+oh 3.120e+09 0.000 1.895e+04 !7p c4h7oh-4ooh-2o2<=>c4ohket4-2+oh 2.500e+10 0.000 2.100e+04 !6p c4h7oh-4ooh-3o2<=>c4ohket4-3+oh 2.000e+11 0.000 2.600e+04 !5p ! ! !class 28 ketohydroperoxide decomposition c4ohket1-2<=>oh+ocho+c2h5cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket1-3<=>oh+ch2ocho+ch3cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket1-4<=>oh+c2h4+ocho+ch2o 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket2-1<=>oh+hocho+c2h5co 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket2-3<=>oh+hoch2co+ch3cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket2-4<=>oh+ch2co+ch2oh+ch2o 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket3-1<=>oh+hocho+ch3coch2 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket3-2<=>oh+hoch2cho+ch3co 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket3-4<=>oh+hoc2h4co+ch2o 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket4-1<=>oh+hocho+ch2ch2cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket4-2<=>oh+hoch2cho+ch2cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket4-3<=>oh+hoc2h4cho+hco 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! ! Class 29 c4h7oho1-2 + oh = c3h5-s + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c4h7oho1-3 + oh = c3h5-a + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c4h7oho1-4 + oh = c3h5-a + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c4h7oho2-3 + oh = c2h3cho + ch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c4h7oho2-4 + oh = c2h3cho + ch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c4h7oho3-4 + oh = pc2h4oh + ch2co + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ! c4h7oho1-2 + ho2 = c3h5-s + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c4h7oho1-3 + ho2 = c3h5-a + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c4h7oho1-4 + ho2 = c3h5-a + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c4h7oho2-3 + ho2 = c2h3cho + ch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c4h7oho2-4 + ho2 = c2h3cho + ch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c4h7oho3-4 + ho2 = pc2h4oh + ch2co + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ! ! !Class 30 miscellaneous reactions hoch2cho + o2 = hoch2co+ho2 2.000e+13 0.50 4.220e+04 hoch2cho + oh = hoch2co+h2o 2.690e+10 0.76 -3.400e+02 hoch2cho+h = hoch2co+h2 4.000e+13 0.00 4.200e+03 hoch2cho+o = hoch2co + oh 5.000e+12 0.00 1.790e+03 hoch2cho+ho2 = hoch2co+h2o2 2.800e+12 0.00 1.360e+04 hoch2cho+ch3 = hoch2co+ch4 1.700e+12 0.00 8.440e+03 hoch2cho+ch3o = hoch2co+ch3oh 1.150e+11 0.00 1.280e+03 hoch2cho+ch3o2 = hoch2co+ch3o2h 1.000e+12 0.00 9.500e+03 hoch2co = ch2oh+co 1.000e+11 0.00 9.600e+03 ! hoc2h4cho + o2 = hoc2h4co+ho2 2.000e+13 0.50 4.220e+04 hoc2h4cho + oh = hoc2h4co+h2o 2.690e+10 0.76 -3.400e+02 hoc2h4cho+h = hoc2h4co+h2 4.000e+13 0.00 4.200e+03 hoc2h4cho+o = hoc2h4co + oh 5.000e+12 0.00 1.790e+03 hoc2h4cho+ho2 = hoc2h4co+h2o2 2.800e+12 0.00 1.360e+04 hoc2h4cho+ch3 = hoc2h4co+ch4 1.700e+12 0.00 8.440e+03 hoc2h4cho+ch3o = hoc2h4co+ch3oh 1.150e+11 0.00 1.280e+03 hoc2h4cho+ch3o2 = hoc2h4co+ch3o2h 1.000e+12 0.00 9.500e+03 hoc2h4co = pc2h4oh+co 1.000e+11 0.00 9.600e+03 ! ! ! ! low T mech LLNL rules !isobutanol low T ! Class 11 R+O2 ! ic4h8oh-1+o2<=>ic4h8oh-1o2 1.00E+12 0.000 0.000E+00 !alpha ic4h8oh-2+o2<=>ic4h8oh-2o2 1.410e+13 0.000 0.000e+00 !tertiary ic4h8oh-3+o2<=>ic4h8oh-3o2 4.52E+12 0.000 0.000E+00 !primary ! !Class 12 ! ! r + ro2 = ro + ro ! ic4h8oh-1+ic4h8oh-1o2 = ic4h8oh-1o+ic4h8oh-1o 7.000E+12 0.00 -1.000E+03 ic4h8oh-1+ic4h8oh-2o2 = ic4h8oh-1o+ic4h8oh-2o 7.000E+12 0.00 -1.000E+03 ic4h8oh-1+ic4h8oh-3o2 = ic4h8oh-1o+ic4h8oh-3o 7.000E+12 0.00 -1.000E+03 ! ic4h8oh-2+ic4h8oh-1o2 = ic4h8oh-2o+ic4h8oh-1o 7.000E+12 0.00 -1.000E+03 ic4h8oh-2+ic4h8oh-2o2 = ic4h8oh-2o+ic4h8oh-2o 7.000E+12 0.00 -1.000E+03 ic4h8oh-2+ic4h8oh-3o2 = ic4h8oh-2o+ic4h8oh-3o 7.000E+12 0.00 -1.000E+03 ! ic4h8oh-3+ic4h8oh-1o2 = ic4h8oh-3o+ic4h8oh-1o 7.000E+12 0.00 -1.000E+03 ic4h8oh-3+ic4h8oh-2o2 = ic4h8oh-3o+ic4h8oh-2o 7.000E+12 0.00 -1.000E+03 ic4h8oh-3+ic4h8oh-3o2 = ic4h8oh-3o+ic4h8oh-3o 7.000E+12 0.00 -1.000E+03 ! !Class 13 R + HO2 = RO + OH ! ic4h8oh-1+ho2 = ic4h8oh-1o+oh 7.000E+12 0.00 -1.000E+03 ic4h8oh-2+ho2 = ic4h8oh-2o+oh 7.000E+12 0.00 -1.000E+03 ic4h8oh-3+ho2 = ic4h8oh-3o+oh 7.000E+12 0.00 -1.000E+03 ! ! !Class 14 R + CH3O2 = RO + OH ! ic4h8oh-1+ch3o2 = ic4h8oh-1o+ch3o 7.000E+12 0.00 -1.000E+03 ic4h8oh-2+ch3o2 = ic4h8oh-2o+ch3o 7.000E+12 0.00 -1.000E+03 ic4h8oh-3+ch3o2 = ic4h8oh-3o+ch3o 7.000E+12 0.00 -1.000E+03 ! ! Class 15 RO2=QOOH isomerization ic4h8oh-1o2<=>ic4h7oh-1ooh-2 1.000e+11 0.000 2.570e+04 !5t, +2kcal ic4h8oh-1o2<=>ic4h7oh-1ooh-3 7.500e+10 0.000 2.400E+04 !6p ! ic4h8oh-2o2<=>ch3coch3+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ic4h8oh-2o2<=>ic4h7oh-2ooh-3 6.000e+11 0.000 2.900e+04 !5p ic4h8oh-2o2<=>ic4h7oh-2ooh-1 2.000e+11 0.000 2.545e+04 !5s, -1kcal ! ic4h8oh-3o2<=>ic4h7oh-3ooh-1 2.500e+10 0.000 1.945e+04 !6s, -1kcal ic4h8oh-3o2<=>ic4h7oh-3ooh-3 3.750e+10 0.000 2.400E+04 !6p ic4h8oh-3o2<=>ic4h7oh-3ooh-2 1.000e+11 0.000 2.570e+04 !5t, +2kcal ! ! ! Class 16 RO2=HO2+alkene ic4h8oh-1o2<=>ic3h6choh+ho2 4.308e+36 -7.50 3.951e+04 ic4h8oh-2o2<=>ic3h6choh+ho2 4.308e+36 -7.50 3.951e+04 ic4h8oh-2o2<=>ic3h5ch2oh+ho2 8.308e+36 -7.50 3.951e+04 !Ax2 since two primaries ic4h8oh-3o2<=>ic3h5ch2oh +ho2 4.308e+36 -7.50 3.951e+04 ! ! ! ! !Class 17 R+R=ROOH+RH ic4h8oh-1o2 + ho2 = ic4h8oh-1o2h + o2 1.75e+10 0 -3275 ic4h8oh-2o2 + ho2 = ic4h8oh-2o2h + o2 1.75e+10 0 -3275 ic4h8oh-3o2 + ho2 = ic4h8oh-3o2h + o2 1.75e+10 0 -3275 !Class 18 ic4h8oh-1o2 + h2o2 = ic4h8oh-1o2h + ho2 2.40e+12 0 1.00e+04 ic4h8oh-2o2 + h2o2 = ic4h8oh-2o2h + ho2 2.40e+12 0 1.00e+04 ic4h8oh-3o2 + h2o2 = ic4h8oh-3o2h + ho2 2.40e+12 0 1.00e+04 !Class 19 ic4h8oh-1o2 + ch3o2 = ic4h8oh-1o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / ic4h8oh-2o2 + ch3o2 = ic4h8oh-2o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / ic4h8oh-3o2 + ch3o2 = ic4h8oh-3o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / ! !Class 20 ROO+ROO=RO+RO+OH ic4h8oh-1o2 + ic4h8oh-1o2 = ic4h8oh-1o + ic4h8oh-1o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ic4h8oh-1o2 + ic4h8oh-2o2 = ic4h8oh-1o + ic4h8oh-2o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ic4h8oh-1o2 + ic4h8oh-3o2 = ic4h8oh-1o + ic4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! ic4h8oh-2o2 + ic4h8oh-2o2 = ic4h8oh-2o + ic4h8oh-2o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ic4h8oh-2o2 + ic4h8oh-3o2 = ic4h8oh-2o + ic4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! ic4h8oh-3o2 + ic4h8oh-3o2 = ic4h8oh-3o + ic4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! !Class 21 ROOH=RO+OH ic4h8oh-1o2h = ic4h8oh-1o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ic4h8oh-2o2h = ic4h8oh-2o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ic4h8oh-3o2h = ic4h8oh-3o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! !Class 22 hocho + ic3h7= ic4h8oh-1o 1.00e+11 0.00 11900 ch3coch3 + ch2oh= ic4h8oh-2o 1.00e+11 0.00 11900 ch2o + c3h6oh-2= ic4h8oh-3o 1.00e+11 0.00 11900 ! ! !Class 23 cyclic ether formation ic4h7oh-1ooh-2 = ic4h7oho1-2 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ic4h7oh-1ooh-3 = ic4h7oho1-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ! ic4h7oh-2ooh-1 = ic4h7oho1-2 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ic4h7oh-2ooh-3 = ic4h7oho2-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ! ic4h7oh-3ooh-1 = ic4h7oho1-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ic4h7oh-3ooh-2 = ic4h7oho2-3 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ic4h7oh-3ooh-3 = ic4h7oho3-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev/ 0.000e+00 0.000 0.000e+00 / ! ! ! ! class 24: qooh = olefin + ho2 ! ic3h6choh+ho2 = ic4h7oh-1ooh-2 1.00e+11 0.00 1.19e+04 ic3h6choh+ho2 = ic4h7oh-2ooh-1 1.00e+11 0.00 1.19e+04 ic3h5ch2oh+ho2 = ic4h7oh-2ooh-3 1.00e+11 0.00 1.19e+04 ic3h5ch2oh+ho2 = ic4h7oh-3ooh-2 1.00e+11 0.00 1.19e+04 ! ! Class 25 beta decomposition of qooh ! ic4h7oh-1ooh-3 = oh+hocho+c3h6 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / ic4h7oh-3ooh-1 = oh+ch2o+c3h5oh 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / ic4h7oh-3ooh-3 = oh+ch2o+c3h5oh 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / !Class 26 QOOH + O2 O2QOOH ! ic4h7oh-1ooh-2+o2<=>ic4h7oh-1ooh-2o2 1.410e+13 0.000 0.000e+00 !tertiary ic4h7oh-1ooh-3+o2<=>ic4h7oh-1ooh-3o2 4.52E+12 0.000 0.000E+00 !primary ! ic4h7oh-2ooh-1+o2<=>ic4h7oh-2ooh-1o2 1.00E+12 0.000 0.000E+00 !alpha ic4h7oh-2ooh-3+o2<=>ic4h7oh-2ooh-3o2 4.52E+12 0.000 0.000E+00 !primary ! ic4h7oh-3ooh-1+o2<=>ic4h7oh-3ooh-1o2 1.00E+12 0.000 0.000E+00 !alpha ic4h7oh-3ooh-2+o2<=>ic4h7oh-3ooh-2o2 1.410e+13 0.000 0.000e+00 !tertiary ic4h7oh-3ooh-3+o2<=>ic4h7oh-3ooh-3o2 4.52E+12 0.000 0.000E+00 !primary ! !Class 27 O2QOOH=ketohydroperoxide+oh and other products !Include only one path for alpha site - 2nd Da Silva mech ! ic4h7oh-2ooh-1+o2<=>ic4ketit+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ic4h7oh-3ooh-1+o2<=>ic4ketii+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ! ic4h7oh-1ooh-2o2<=>ch3coch3+ho2cho+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ic4h7oh-3ooh-2o2<=>c3ket21+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ! ic4h7oh-1ooh-2o2<=>ic4ohket1-2+oh 1.000e+11 0.000 2.245e+04 !5s, -1kcal ic4h7oh-1ooh-3o2<=>ic4ohket1-3+oh 1.250e+10 0.000 1.645e+04 !6s, -1kcal ! ic4h7oh-2ooh-1o2<=>ac3h5ooh+hocho+oh 7.500e+10 0.000 2.400E+04 !6p alternate route from primary rev / 0.000E+00 0.00 0.000E+00 / ic4h7oh-2ooh-3o2<=>c3h4-a+ch2o+oh+oh+ho2 2.500e+10 0.000 1.945e+04 !6s, -1kcal alternate route from alpha rev / 0.000E+00 0.00 0.000E+00 / ! ic4h7oh-3ooh-1o2<=>ic4ohket3-1+oh 2.500e+10 0.000 2.100e+04 !6p ic4h7oh-3ooh-2o2<=>ic4ohket3-2+oh 2.000e+11 0.000 2.600e+04 !5p ic4h7oh-3ooh-3o2<=>ic4ohket3-3+oh 2.500e+10 0.000 2.100e+04 !6p ! ! !class 28 ketohydroperoxide decomposition ic4ohket1-2<=>oh+ocho+ch3coch3 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ic4ohket1-3<=>oh+oh+ch3chco+ch2o 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ic4ohket3-1<=>oh+hocho+ch2ch2cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ic4ohket3-2<=>oh+hoc2h4co+ch2o 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ic4ohket3-3<=>oh+hoc2h4cho+hco 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! ! Class 29 ic4h7oho1-2 + oh = c3h5-s + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ic4h7oho1-3 + oh = c3h5-a + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ic4h7oho2-3 + oh = ch2o + ch2cch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ic4h7oho3-3 + oh = ch2o + ch2cch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ! ic4h7oho1-2 + ho2 = c3h5-s + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ic4h7oho1-3 + ho2 = c3h5-a + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ic4h7oho2-3 + ho2 = ch2o + ch2cch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ic4h7oho3-3 + ho2 = ch2o + ch2cch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ! ! ! ! ! ! low T mech LLNL rules !tert-butanol low T ! Class 11 R+O2 ! tc4h8oh+o2<=>tc4h8oh-o2 4.52E+12 0.000 0.000E+00 !primary rev / 2.849e+20 -1.642 3.443e+04 / !primary -1.5 kcal ! !Class 12 ! ! r + ro2 = ro + ro ! tc4h8oh+tc4h8oh-o2 = tc4h8oh-o+tc4h8oh-o 7.000E+12 0.00 -1.000E+03 ! ! !Class 13 R + HO2 = RO + OH ! tc4h8oh+ho2 = tc4h8oh-o+oh 7.000E+12 0.00 -1.000E+03 ! ! !Class 14 R + CH3O2 = RO + OH ! tc4h8oh+ch3o2 = tc4h8oh-o+ch3o 7.000E+12 0.00 -1.000E+03 ! ! Class 15 RO2=QOOH isomerization tc4h8oh-o2<=>tc4h7oh-ooh 7.500e+10 0.000 2.700E+04 !6p, +3kcal ! tc4h8oh-o2<=>ch3coch3+ch2o+oh 2.300e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / tc4h8oh-o2<=>c3ket12+ch3 0.200e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ! ! ! ! Class 16 RO2=HO2+alkene ! none exist for tert-butanol ! ! !Class 17 R+R=ROOH+RH tc4h8oh-o2 + ho2 = tc4h8oh-o2h + o2 1.75e+10 0 -3275 ! !Class 18 tc4h8oh-o2 + h2o2 = tc4h8oh-o2h + ho2 2.40e+12 0 1.00e+04 ! !Class 19 tc4h8oh-o2 + ch3o2 = tc4h8oh-o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / ! !Class 20 ROO+ROO=RO+RO+OH tc4h8oh-o2 + tc4h8oh-o2 = tc4h8oh-o + tc4h8oh-o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! !Class 21 ROOH=RO+OH tc4h8oh-o2h = tc4h8oh-o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! !Class 22 ch2o + ic3h6oh= tc4h8oh-o 1.00e+11 0.00 11900 ! ! !Class 23 cyclic ether formation tc4h7oh-ooh = tc4h7oho + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ! ! ! class 24: qooh = olefin + ho2 ! ! none exist for tert-butanol ! ! Class 25 beta decomposition of qooh ! tc4h7oh-ooh = oh+ch2o+ic3h5oh 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / !Class 26 QOOH + O2 O2QOOH ! tc4h7oh-ooh+o2<=>tc4h7oh-ooh-o2 4.52E+12 0.000 0.000E+00 !primary rev / 2.849e+20 -1.642 3.443e+04 / !primary -1.5 kcal ! !Class 27 O2QOOH=ketohydroperoxide+oh and other products ! ! tc4h7oh-ooh-o2<=>c3ket21+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ! tc4h7oh-ooh-o2<=>tc4ohket+oh 2.500e+10 0.000 2.400e+04 !6p, +3kcal ! !class 28 ketohydroperoxide decomposition, not real products, simplified tc4ohket<=>oh+hoc2h4co+ch2o 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! ! ! Class 29 not real products, simplified tc4h7oho + oh = ch2o + ch2cch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ! tc4h7oho + ho2 = ch2o + ch2cch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ! ! ! ! low T mech LLNL rules ! ! s-butanol ! Class 11 R+O2 ! sc4h8oh-1+o2<=>sc4h8oh-1o2 1.00E+12 0.000 0.000E+00 !alpha sc4h8oh-2+o2<=>sc4h8oh-2o2 7.54E+12 0.000 0.000E+00 !secondary sc4h8oh-3+o2<=>sc4h8oh-3o2 4.52E+12 0.000 0.000E+00 !primary sc4h8ohm+o2<=>sc4h8oh-mo2 4.52E+12 0.000 0.000E+00 !primary ! ! ! Class 12 ! ! r + ro2 = ro + ro ! sc4h8oh-1+sc4h8oh-1o2 = sc4h8oh-1o+sc4h8oh-1o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-1+sc4h8oh-2o2 = sc4h8oh-1o+sc4h8oh-2o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-1+sc4h8oh-3o2 = sc4h8oh-1o+sc4h8oh-3o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-1+sc4h8oh-mo2 = sc4h8oh-1o+sc4h8oh-mo 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ! sc4h8oh-2+sc4h8oh-1o2 = sc4h8oh-2o+sc4h8oh-1o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2+sc4h8oh-2o2 = sc4h8oh-2o+sc4h8oh-2o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2+sc4h8oh-3o2 = sc4h8oh-2o+sc4h8oh-3o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2+sc4h8oh-mo2 = sc4h8oh-2o+sc4h8oh-mo 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ! sc4h8oh-3+sc4h8oh-1o2 = sc4h8oh-3o+sc4h8oh-1o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-3+sc4h8oh-2o2 = sc4h8oh-3o+sc4h8oh-2o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-3+sc4h8oh-3o2 = sc4h8oh-3o+sc4h8oh-3o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-3+sc4h8oh-mo2 = sc4h8oh-3o+sc4h8oh-mo 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ! sc4h8ohm+sc4h8oh-1o2 = sc4h8oh-mo+sc4h8oh-1o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8ohm+sc4h8oh-2o2 = sc4h8oh-mo+sc4h8oh-2o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8ohm+sc4h8oh-3o2 = sc4h8oh-mo+sc4h8oh-3o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8ohm+sc4h8oh-mo2 = sc4h8oh-mo+sc4h8oh-mo 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ! !Class 13 R + HO2 = RO + OH ! sc4h8oh-1+ho2 = sc4h8oh-1o+oh 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2+ho2 = sc4h8oh-2o+oh 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-3+ho2 = sc4h8oh-3o+oh 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8ohm+ho2 = sc4h8oh-mo+oh 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ! ! !Class 14 R + CH3O2 = RO + OH ! sc4h8oh-1+ch3o2 = sc4h8oh-1o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2+ch3o2 = sc4h8oh-2o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-3+ch3o2 = sc4h8oh-3o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8ohm+ch3o2 = sc4h8oh-mo+ch3o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ! ! Class 15 RO2=QOOH isomerization sc4h8oh-1o2<=>sc4h7oh-1ooh-2 2.000e+11 0.000 2.845e+04 !5s +2 kcal sc4h8oh-1o2<=>sc4h7oh-1ooh-3 3.750e+10 0.000 2.400E+04 !6p sc4h8oh-1o2<=>sc4h7oh-1ooh-m 3.000e+11 0.000 3.000e+04 !5p +1 kcal ! sc4h8oh-2o2<=>ch3cho+ch3cho+oh 2.300e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / sc4h8oh-2o2<=>c3ket12+ch3 0.200e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / sc4h8oh-2o2<=>sc4h7oh-2ooh-m 3.750e+10 0.000 2.500E+04 !6p +1 kcal sc4h8oh-2o2<=>sc4h7oh-2ooh-3 3.000e+11 0.000 2.900e+04 !5p sc4h8oh-2o2<=>sc4h7oh-2ooh-1 1.000e+11 0.000 2.445e+04 !5s, alpha -2kcal ! sc4h8oh-3o2<=>sc4h7oh-3ooh-1 1.2500e+10 0.000 1.845e+04 !6s, alpha -2kcal sc4h8oh-3o2<=>sc4h7oh-3ooh-m 4.688e+09 0.000 2.295E+04 !7p, +1 kcal sc4h8oh-3o2<=>sc4h7oh-3ooh-2 2.000e+11 0.000 2.845e+04 !5s +2 kcal ! sc4h8oh-mo2<=>c2h5cho+ch2o+oh 2.300e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / sc4h8oh-mo2<=>ch2o+hco+c2h5+oh 0.200e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / sc4h8oh-mo2<=>sc4h7oh-mooh-3 4.688e+09 0.000 2.195e+04 !7p sc4h8oh-mo2<=>sc4h7oh-mooh-2 2.500e+10 0.000 2.245e+04 !6s, +2kcal from normal secondary sc4h8oh-mo2<=>sc4h7oh-mooh-1 1.000e+11 0.000 2.445e+04 !5s, alpha -2kcal ! ! Class 16 RO2=HO2+alkene sc4h8oh-1o2=c4h7oh1-2+ho2 4.308e+36 -7.50 3.951e+04 sc4h8oh-1o2=c4h7oh2-2+ho2 4.308e+36 -7.50 3.951e+04 sc4h8oh-2o2=c4h7oh2-2+ho2 4.308e+36 -7.50 3.951e+04 sc4h8oh-2o2=c4h7oh1-3+ho2 4.308e+36 -7.50 3.951e+04 sc4h8oh-3o2=ho2+c4h7oh1-3 4.308e+36 -7.50 3.951e+04 sc4h8oh-mo2=ho2+c4h7oh1-2 4.308e+36 -7.50 3.951e+04 ! ! !Class 17 R+R=ROOH+RH sc4h8oh-1o2 + ho2 = sc4h8oh-1o2h + o2 1.75e+10 0 -3275 sc4h8oh-2o2 + ho2 = sc4h8oh-2o2h + o2 1.75e+10 0 -3275 sc4h8oh-3o2 + ho2 = sc4h8oh-3o2h + o2 1.75e+10 0 -3275 sc4h8oh-mo2 + ho2 = sc4h8oh-mo2h + o2 1.75e+10 0 -3275 ! !Class 18 sc4h8oh-1o2 + h2o2 = sc4h8oh-1o2h + ho2 2.40e+12 0 1.00e+04 sc4h8oh-2o2 + h2o2 = sc4h8oh-2o2h + ho2 2.40e+12 0 1.00e+04 sc4h8oh-3o2 + h2o2 = sc4h8oh-3o2h + ho2 2.40e+12 0 1.00e+04 sc4h8oh-mo2 + h2o2 = sc4h8oh-mo2h + ho2 2.40e+12 0 1.00e+04 ! ! Class 19 sc4h8oh-1o2 + ch3o2 = sc4h8oh-1o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2o2 + ch3o2 = sc4h8oh-2o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-3o2 + ch3o2 = sc4h8oh-3o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-mo2 + ch3o2 = sc4h8oh-mo + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / ! ! Class 20 sc4h8oh-1o2 + sc4h8oh-1o2 = sc4h8oh-1o + sc4h8oh-1o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-1o2 + sc4h8oh-2o2 = sc4h8oh-1o + sc4h8oh-2o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-1o2 + sc4h8oh-3o2 = sc4h8oh-1o + sc4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-1o2 + sc4h8oh-mo2 = sc4h8oh-1o + sc4h8oh-mo + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! sc4h8oh-2o2 + sc4h8oh-2o2 = sc4h8oh-2o + sc4h8oh-2o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2o2 + sc4h8oh-3o2 = sc4h8oh-2o + sc4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2o2 + sc4h8oh-mo2 = sc4h8oh-2o + sc4h8oh-mo + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! sc4h8oh-3o2 + sc4h8oh-3o2 = sc4h8oh-3o + sc4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-3o2 + sc4h8oh-mo2 = sc4h8oh-3o + sc4h8oh-mo + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! sc4h8oh-mo2 + sc4h8oh-mo2 = sc4h8oh-mo + sc4h8oh-mo + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! ! !Class 21 ROOH=RO+OH sc4h8oh-1o2h = sc4h8oh-1o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2o2h = sc4h8oh-2o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-3o2h = sc4h8oh-3o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-mo2h = sc4h8oh-mo + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! !Class 22 ch3ocho + c2h5 = sc4h8oh-1o 1.00e+11 0.00 11900 ch3cho + sc2h4oh = sc4h8oh-2o 1.00e+11 0.00 11900 ch2o + ic3h6oh = sc4h8oh-3o 1.00e+11 0.00 11900 ch2o + c3h6oh-1= sc4h8oh-mo 1.00e+11 0.00 11900 ! !Class 23 cyclic ether formation sc4h7oh-1ooh-2 = sc4h7oho1-2 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / sc4h7oh-1ooh-3 = sc4h7oho1-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / sc4h7oh-1ooh-m = sc4h7oho1-m + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ! sc4h7oh-2ooh-1 = sc4h7oho1-2 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / sc4h7oh-2ooh-3 = sc4h7oho2-3 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / sc4h7oh-2ooh-m = sc4h7oho2-m + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ! sc4h7oh-3ooh-1 = sc4h7oho1-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / sc4h7oh-3ooh-2 = sc4h7oho2-3 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / sc4h7oh-3ooh-m = sc4h7oho3-m + oh 9.38e+09 0.00 7.00e+03 !5m ring rev / 0.00 0.00 0.00 / ! sc4h7oh-mooh-1 = sc4h7oho1-m + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / sc4h7oh-mooh-2 = sc4h7oho2-m + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / sc4h7oh-mooh-3 = sc4h7oho3-m + oh 9.38e+09 0.00 7.00e+03 !5m ring rev / 0.00 0.00 0.00 / ! ! class 24: qooh = olefin + ho2 ! c4h7oh2-2+ho2 = sc4h7oh-1ooh-2 1.00e+11 0.00 1.19e+04 rev / 0.000E+00 0.00 0.000E+00 / c4h7oh1-2+ho2 = sc4h7oh-1ooh-m 1.00e+11 0.00 1.19e+04 rev / 0.000E+00 0.00 0.000E+00 / c4h7oh2-2+ho2 = sc4h7oh-2ooh-1 1.00e+11 0.00 1.19e+04 rev / 0.000E+00 0.00 0.000E+00 / c4h7oh1-3+ho2 = sc4h7oh-2ooh-3 1.00e+11 0.00 1.19e+04 rev / 0.000E+00 0.00 0.000E+00 / c4h7oh1-3+ho2 = sc4h7oh-3ooh-2 1.00e+11 0.00 1.19e+04 rev / 0.000E+00 0.00 0.000E+00 / c4h7oh2-2+ho2 = sc4h7oh-mooh-1 1.00e+11 0.00 1.19e+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! Class 25 beta decomposition of qooh ! sc4h7oh-1ooh-3 = oh+ch3ocho+c2h4 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4h7oh-2ooh-m = oh+ch3cho+c2h3oh 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4h7oh-3ooh-1 = oh+ch2o+ic3h5oh 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4h7oh-mooh-2 = oh+ch2o+ch3chchoh 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / ! !Class 26 QOOH + O2 O2QOOH ! sc4h7oh-2ooh-1+o2<=>nc4ket23+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ! sc4h7oh-3ooh-1+o2<=>nc4ket24+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ! sc4h7oh-mooh-1+o2<=>nc4ket21+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ! sc4h7oh-1ooh-2+o2<=>sc4h7oh-1ooh-2o2 7.54E+12 0.000 0.000E+00 !secondary sc4h7oh-1ooh-3+o2<=>sc4h7oh-1ooh-3o2 4.52E+12 0.000 0.000E+00 !primary sc4h7oh-1ooh-m+o2<=>sc4h7oh-1ooh-mo2 4.52E+12 0.000 0.000E+00 !primary ! sc4h7oh-2ooh-1+o2<=>sc4h7oh-2ooh-1o2 1.00E+12 0.000 0.000E+00 !alpha sc4h7oh-2ooh-3+o2<=>sc4h7oh-2ooh-3o2 4.52E+12 0.000 0.000E+00 !primary sc4h7oh-2ooh-m+o2<=>sc4h7oh-2ooh-mo2 4.52E+12 0.000 0.000E+00 !primary ! sc4h7oh-3ooh-1+o2<=>sc4h7oh-3ooh-1o2 1.00E+12 0.000 0.000E+00 !alpha sc4h7oh-3ooh-2+o2<=>sc4h7oh-3ooh-2o2 7.54E+12 0.000 0.000E+00 !secondary sc4h7oh-3ooh-m+o2<=>sc4h7oh-3ooh-mo2 4.52E+12 0.000 0.000E+00 !primary ! sc4h7oh-mooh-1+o2<=>sc4h7oh-mooh-1o2 1.00E+12 0.000 0.000E+00 !alpha sc4h7oh-mooh-2+o2<=>sc4h7oh-mooh-2o2 7.54E+12 0.000 0.000E+00 !secondary sc4h7oh-mooh-3+o2<=>sc4h7oh-mooh-3o2 4.52E+12 0.000 0.000E+00 !primary ! ! !Class 27 O2QOOH=ketohydroperoxide+oh and other products !Include only one path for alpha site - 2nd Da Silva mech ! ! sc4h7oh-1ooh-2o2<=>ch3cho+co2+ch3+oh+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate, not real products rev/ 0.000e+00 0.000 0.000e+00 / sc4h7oh-3ooh-2o2<=>ch3cho+ch2o+hco+oh+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate,not real products rev/ 0.000e+00 0.000 0.000e+00 / sc4h7oh-mooh-2o2<=>ch3cho+ch2o+hco+oh+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate, not real products ! sc4h7oh-1ooh-mo2<=>ch3cho+co2+ch3+oh+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate, not real products rev/ 0.000e+00 0.000 0.000e+00 / sc4h7oh-3ooh-mo2<=>ch3cho+ch2o+hco+oh+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate, not real products rev/ 0.000e+00 0.000 0.000e+00 / sc4h7oh-2ooh-mo2<=>ch3cho+ch2o+hco+oh+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate, not real products rev/ 0.000e+00 0.000 0.000e+00 / ! sc4h7oh-2ooh-1o2<=>sc4ohket2-1+oh 1.000e+11 0.000 2.545e+04 !5s, +2 kcal sc4h7oh-2ooh-3o2<=>sc4ohket2-3+oh 1.000e+11 0.000 2.545e+04 !5s, +2 kcal sc4h7oh-2ooh-mo2<=>sc4ohket2-m+oh 1.250e+10 0.000 1.945e+04 !6s, +2kcal ! sc4h7oh-1ooh-2o2<=>sc4ohket2-1+oh 3.750e+10 0.000 2.500e+04 !6p, +1 kcal, alt route from primary, not real products sc4h7oh-1ooh-3o2<=>sc4ohket2-3+oh 4.680+09 0.000 2.295e+04 !7p, +1 kcal, alt route from primary, not real products sc4h7oh-1ooh-mo2<=>sc4ohket2-m+oh 2.500e+10 0.000 2.245e+04 !6s, +2kcal, alt route from secondary, not real products ! sc4h7oh-3ooh-1o2<=>sc4ohket3-1+oh 2.500e+10 0.000 2.100e+04 !6p sc4h7oh-3ooh-2o2<=>sc4ohket3-2+oh 2.000e+11 0.000 2.600e+04 !5p sc4h7oh-3ooh-mo2<=>sc4ohket3-m+oh 3.120e+09 0.000 1.895e+04 !7p sc4h7oh-mooh-1o2<=>sc4ohketm-1+oh 2.000e+11 0.000 2.700e+04 !5p, +1 kcal sc4h7oh-mooh-2o2<=>sc4ohketm-2+oh 2.500e+10 0.000 2.200e+04 !6p, +1 kcal sc4h7oh-mooh-3o2<=>sc4ohketm-3+oh 3.120e+09 0.000 1.995e+04 !7p, +1 kcal ! ! !class 28 ketohydroperoxide decomposition (not real products, simplified) sc4ohket2-1<=>oh+hocho+c2h5co 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4ohket2-3<=>oh+hoch2co+ch3cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4ohket2-m<=>oh+ch2co+ch2oh+ch2o 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4ohket3-1<=>oh+hocho+ch3coch2 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4ohket3-2<=>oh+hoch2cho+ch3co 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4ohket3-m<=>oh+hoc2h4co+ch2o 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4ohketm-1<=>oh+hocho+ch2ch2cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4ohketm-2<=>oh+hoch2cho+ch2cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4ohketm-3<=>oh+hoc2h4cho+hco 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! ! Class 29 (not real products, simplified) sc4h7oho1-2 + oh = c3h5-s + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / sc4h7oho1-3 + oh = c3h5-a + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / sc4h7oho1-m + oh = c3h5-a + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / sc4h7oho2-3 + oh = c2h3cho + ch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / sc4h7oho2-m + oh = c2h3cho + ch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / sc4h7oho3-m + oh = pc2h4oh + ch2co + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ! sc4h7oho1-2 + ho2 = c3h5-s + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / sc4h7oho1-3 + ho2 = c3h5-a + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / sc4h7oho1-m + ho2 = c3h5-a + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / sc4h7oho2-3 + ho2 = c2h3cho + ch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / sc4h7oho2-m + ho2 = c2h3cho + ch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / sc4h7oho3-m + ho2 = pc2h4oh + ch2co + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ! !!!! !! ! Include RMG rates for low P flame simulations c2h3oh+h(+m)=ch3cho+h(+m) 1.0E0 0.0 0.0 !NetReaction from PDepNetwork #1 (c2h3oh-1) deltaHrxn(T=298K) = -10.11872885646779 kcal/mol TCHEB / 290.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 / CHEB / 5 3 / CHEB / 1.1686000e+01 -8.9255000e-01 -1.8968000e-01 / CHEB / 1.0258000e+00 8.8111000e-01 1.1329000e-01 / CHEB / -1.0827000e-01 1.5423000e-01 1.0637000e-01 / CHEB / -1.1460000e-01 -6.6920000e-02 1.3608000e-02 / CHEB / -4.7884000e-02 -6.4850000e-02 -2.4835000e-02 / ! c4h7oh1-1+h(+m)=nc3h7cho+h(+m) 1.0E0 0.0 0.0 !NetReaction from PDepNetwork #1 (c2h3oh-1) deltaHrxn(T=298K) = -10.11872885646779 kcal/mol TCHEB / 290.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 / CHEB / 5 3 / CHEB / 1.1686000e+01 -8.9255000e-01 -1.8968000e-01 / CHEB / 1.0258000e+00 8.8111000e-01 1.1329000e-01 / CHEB / -1.0827000e-01 1.5423000e-01 1.0637000e-01 / CHEB / -1.1460000e-01 -6.6920000e-02 1.3608000e-02 / CHEB / -4.7884000e-02 -6.4850000e-02 -2.4835000e-02 / ! c4h7oh1-2+h(+m)=c2h5coch3+h(+m) 1.0E0 0.0 0.0 !NetReaction from PDepNetwork #1 (c2h3oh-1) deltaHrxn(T=298K) = -10.11872885646779 kcal/mol TCHEB / 290.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 / CHEB / 5 3 / CHEB / 1.1686000e+01 -8.9255000e-01 -1.8968000e-01 / CHEB / 1.0258000e+00 8.8111000e-01 1.1329000e-01 / CHEB / -1.0827000e-01 1.5423000e-01 1.0637000e-01 / CHEB / -1.1460000e-01 -6.6920000e-02 1.3608000e-02 / CHEB / -4.7884000e-02 -6.4850000e-02 -2.4835000e-02 / ! c4h7oh2-2+h(+m)= c2h5coch3 +h(+m) 1.0E0 0.0 0.0 !NetReaction from PDepNetwork #1 (c2h3oh-1) deltaHrxn(T=298K) = -10.11872885646779 kcal/mol TCHEB / 290.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 / CHEB / 5 3 / CHEB / 1.1686000e+01 -8.9255000e-01 -1.8968000e-01 / CHEB / 1.0258000e+00 8.8111000e-01 1.1329000e-01 / CHEB / -1.0827000e-01 1.5423000e-01 1.0637000e-01 / CHEB / -1.1460000e-01 -6.6920000e-02 1.3608000e-02 / CHEB / -4.7884000e-02 -6.4850000e-02 -2.4835000e-02 / ! ch3chchoh+h(+m)= c2h5cho +h(+m) 1.0E0 0.0 0.0 !NetReaction from PDepNetwork #1 (c2h3oh-1) deltaHrxn(T=298K) = -10.11872885646779 kcal/mol TCHEB / 290.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 / CHEB / 5 3 / CHEB / 1.1686000e+01 -8.9255000e-01 -1.8968000e-01 / CHEB / 1.0258000e+00 8.8111000e-01 1.1329000e-01 / CHEB / -1.0827000e-01 1.5423000e-01 1.0637000e-01 / CHEB / -1.1460000e-01 -6.6920000e-02 1.3608000e-02 / CHEB / -4.7884000e-02 -6.4850000e-02 -2.4835000e-02 / ! ic3h5oh+h(+m)= ch3coch3 +h(+m) 1.0E0 0.0 0.0 !NetReaction from PDepNetwork #1 (c2h3oh-1) deltaHrxn(T=298K) = -10.11872885646779 kcal/mol TCHEB / 290.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 / CHEB / 5 3 / CHEB / 1.1686000e+01 -8.9255000e-01 -1.8968000e-01 / CHEB / 1.0258000e+00 8.8111000e-01 1.1329000e-01 / CHEB / -1.0827000e-01 1.5423000e-01 1.0637000e-01 / CHEB / -1.1460000e-01 -6.6920000e-02 1.3608000e-02 / CHEB / -4.7884000e-02 -6.4850000e-02 -2.4835000e-02 / ! end