butanol_isomers_CnF_ver7_mech.inp

!A comprehensive chemical kinetic combustion model for the four butanol isomers
!S.M. Sarathy, S. Vranckx, K. Yasunaga, M. Mehl, P. O¡ìwald, W.K. Metcalfe,
!C. K. Westbrook, W.J. Pitz, K. Kohse-Hoinghaus, R.X. Fernandes, H.J Curran
!  Accepted Combustion and Flame, Dec 2011
!
! complete low and high T version of the mechanism
!
!  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?16
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?75, 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?86
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?003
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?003
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?74
!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?74
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 für 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?20, 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?20, 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?75, 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?75, 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?75, 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?75, 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  / 
!
!!!!
!!
end