Butanoate (mécanisme)
De DCPR
Révision datée du 9 février 2010 à 11:05 par imported>Jacques Ducloy
ELEMENTS
H O C N HE AR
END
SPECIES
! 193 especes
! Biradicals :
B1O
B2CO
B3C
B4CH
B5CH2
B6CH2
! Primary molecules :
! Reactants:
C5H10O2S-1
H2
H2O
O2
H2O2
CH4
HCHO
CH3OH
CO2
CH3OOH
C2H2T
C2H4Z
C2H6
CH2COZ
CH3CHO
C2H5OH
C2H5OOH
CH3COOOH
C3H6Y
C3H8
C4H8Y
C4H10
C4H10
C2H5CHO
C3H7OH
C2H6CO
C3H8CO
C4H6Z2
C2H3CHOZ
C3H6O3KP
C4H8O3KP
C5H8O5KPS
C3H4O5KPS
C5H8O2ZS
C4H6OKZ
C4H6O2ZS
C5H10O4PS
C3H6O2PZ
C4H6O3KPZ
C4H6O4PZS
C4H8OA
C5H8O3AS
C3H4O3AS
C5H8O3KS
C3H6O2PY
C3H8O2P
C4H10OL
C4H10OE
C4H10O2U
C5H12
C6H14
C4H10O2P
C3H6O4PS
! Secondary molecules :
C3H6Z
C3H4O2ZS
C4H8Z
C5H10Z
C6H12Z
C5H10OA
C3H6OLY
C4H6OAY
C4H8OLY
C4H8O2UY
C6H10Y2
C7H12Y2
C4H8O2PY
C5H8OAY
C5H10OLY
C5H10O2UY
C8H14Y2
C3H4OKZ! Cyclic primary molecules :
C2H4OE#3
C3H6OE#3
C3H6OE#4
C4H8OE#3
C4H8OE#4
C4H8OE#5
C5H8O3E#3S
C5H8O3E#4S
C5H8O3ES#5
C5H8O3ES#6
C3H4O3ES#5
! Cyclic secondary molecules :
C5H10OE#3
C6H12OE#3
C5H6O6E#4KPS
! Free radicals :
R1H ! .h
R2OH ! .oh
R3OOH ! .o/oh
R4CH3 ! .ch3
R5CHO ! .ch//o
R6CH2OH ! .ch2/oh
R7CH3O ! .o/ch3
R8CH3OO ! .o/o/ch3
R9C2HT ! .c///ch
R10C2H3V ! .ch//ch2
R11C2H5 ! .ch2/ch3
R12CHCOV ! .ch//c//o
R13CH2CHO ! .ch2/ch//o
R14CH3CO ! .c(//o)/ch3
R15C2H5O ! .o/ch2/ch3
R16C2H4OOH ! .ch2/ch2/o/oh
R17C2H5OO ! .o/o/ch2/ch3
R18CH3COOO ! .o/o/c(//o)/ch3
R19C3H7 ! .ch2/ch2/ch3
R20C4H9 ! .ch2/ch2/ch2/ch3
R21CH3OCO ! .c(//o)/o/ch3
R22CO2H ! .c(//o)/oh
R23C2H4OH ! .ch2/ch2/oh
R24C2H4OH ! .ch(/oh)/ch3
R25C5H9O2S ! .ch2/ch2/ch2/c(//o)/o/ch3
R26C5H9O2S ! .ch2/o/c(//o)/ch2/ch2/ch3
R27C5H9O2S ! .ch(/ch2/ch3)/c(//o)/o/ch3
R28C5H9O2S ! .ch(/ch3)/ch2/c(//o)/o/ch3
R29C3H7O2U ! .o/o/ch2/ch2/ch3
R30C4H9O2U ! .o/o/ch2/ch2/ch2/ch3
R31C5H9O4US ! .o/o/ch2/ch2/ch2/c(//o)/o/ch3
R32C3H5O2S ! .ch2/c(//o)/o/ch3
R33C5H9O4US ! .o/o/ch2/o/c(//o)/ch2/ch2/ch3
R34C4H7OK ! .c(//o)/ch2/ch2/ch3
R35C5H9O4US ! .o/o/ch(/ch2/ch3)/c(//o)/o/ch3
R36C5H9O4US ! .o/o/ch(/ch3)/ch2/c(//o)/o/ch3
R37C3H7O2P ! .ch(/ch3)/ch2/o/oh
R38C3H7O2P ! .ch2/ch2/ch2/o/oh
R39C4H9O2P ! .ch(/ch2/o/oh)/ch2/ch3
R40C4H9O2P ! .ch(/ch3)/ch2/ch2/o/oh
R41C4H9O2P ! .ch2/ch2/ch2/ch2/o/oh
R42C5H9O4PS ! .ch(/ch2/o/oh)/ch2/c(//o)/o/ch3
R43C5H9O4PS ! .ch(/ch2/ch2/o/oh)/c(//o)/o/ch3
R44C5H9O4PS ! .ch2/o/c(//o)/ch2/ch2/ch2/o/oh
R45C3H5O4US ! .o/o/ch2/c(//o)/o/ch3
R46C3H5O2S ! .ch2/o/c(//o)/ch3
R47C5H9O4PS ! .ch(/ch3)/ch(/o/oh)/c(//o)/o/ch3
R48C5H9O4PS ! .ch2/ch2/ch(/o/oh)/c(//o)/o/ch3
R49C5H9O4PS ! .ch2/o/c(//o)/ch(/o/oh)/ch2/ch3
R50C5H9O4PS ! .ch2/ch(/o/oh)/ch2/c(//o)/o/ch3
R51C5H9O4PS ! .ch(/ch(/o/oh)/ch3)/c(//o)/o/ch3
R52C5H9O4PS ! .ch2/o/c(//o)/ch2/ch(/o/oh)/ch3
R53C3H7O4UP ! .o/o/ch(/ch3)/ch2/o/oh
R54C3H7O4UP ! .o/o/ch2/ch2/ch2/o/oh
R55C4H9O4UP ! .o/o/ch(/ch2/o/oh)/ch2/ch3
R56C4H9O4UP ! .o/o/ch(/ch3)/ch2/ch2/o/oh
R57C4H9O4UP ! .o/o/ch2/ch2/ch2/ch2/o/oh
R58C4H9O2P ! .ch(/o/oh)/ch2/ch2/ch3
R59C5H9O6UPS ! .o/o/ch(/ch2/o/oh)/ch2/c(//o)/o/ch3
R60C5H9O6UPS ! .o/o/ch(/ch2/ch2/o/oh)/c(//o)/o/ch3
R61C5H9O6UPS ! .o/o/ch2/o/c(//o)/ch2/ch2/ch2/o/oh
R62C5H9O4PS ! .ch(/o/oh)/ch2/ch2/c(//o)/o/ch3
R63C4H7O3KP ! .c(//o)/ch2/ch2/ch2/o/oh
R64C3H5O4PS ! .ch2/o/c(//o)/ch2/o/oh
R65C3H5O4US ! .o/o/ch2/o/c(//o)/ch3
R66C5H9O6UPS ! .o/o/ch(/ch3)/ch(/o/oh)/c(//o)/o/ch3
R67C5H9O6UPS ! .o/o/ch2/ch2/ch(/o/oh)/c(//o)/o/ch3
R68C3H5O4PS ! .ch(/o/oh)/c(//o)/o/ch3
R69C5H9O6UPS ! .o/o/ch2/o/c(//o)/ch(/o/oh)/ch2/ch3
R70C5H9O4PS ! .c(/o/oh)(/ch2/ch3)/c(//o)/o/ch3
R71C4H7O3KP ! .c(//o)/ch(/o/oh)/ch2/ch3
R72C5H9O6UPS ! .o/o/ch2/ch(/o/oh)/ch2/c(//o)/o/ch3
R73C5H9O6UPS ! .o/o/ch(/ch(/o/oh)/ch3)/c(//o)/o/ch3
R74C5H9O6UPS ! .o/o/ch2/o/c(//o)/ch2/ch(/o/oh)/ch3
R75C5H9O4PS ! .c(/o/oh)(/ch3)/ch2/c(//o)/o/ch3
R76C4H7O3KP ! .c(//o)/ch2/ch(/o/oh)/ch3
R77C4H9O4UP ! .o/o/ch(/o/oh)/ch2/ch2/ch3
R78C5H9O6UPS ! .o/o/ch(/o/oh)/ch2/ch2/c(//o)/o/ch3
R79C3H5O6UPS ! .o/o/ch2/o/c(//o)/ch2/o/oh
R80C3H5O6UPS ! .o/o/ch(/o/oh)/c(//o)/o/ch3
R81C5H9O6UPS ! .o/o/c(/o/oh)(/ch2/ch3)/c(//o)/o/ch3
R82C3H7O2P ! .ch(/o/oh)/ch2/ch3
R83C5H9O6UPS ! .o/o/c(/o/oh)(/ch3)/ch2/c(//o)/o/ch3
R84C3H7O2P ! .ch2/ch(/o/oh)/ch3
R85C3H7O4UP ! .o/o/ch(/o/oh)/ch2/ch3
R86C3H7O4UP ! .o/o/ch2/ch(/o/oh)/ch3
R87C3H7O2U ! .o/o/ch(/ch3)2
R88C3H7 ! .ch(/ch3)2
R89C4H7O2S ! .ch2/ch2/c(//o)/o/ch3
R90C4H7O2EK ! .o/c(//o)/ch2/ch2/ch3 !Cyclic free radicals:
! lumped Free radicals :
RC3H5Y
RC4H7Y
RC3H5O
RC3H5O3
RC5H9O
RC5H9O3
RC3H5Y
! lumped Cyclic free radicals :
RC5H7O3E#4S
RC5H7O3ES#5
RC5H7O3ES#6
RC5H7O5E#4US
RC5H7O5E#4PS
RC5H7O7E#4UPS
RC5H7O7E#4P2S
N2
HE
AR
END
THERMO ALL
300.000 1000.000 5000.000
N2 Ranzi 0N 2C 0H 0O 0G 0300.00 5000.00 1000.00 1
2.9266400E+00 1.4879770E-03 -5.6847603E-07 1.0097040E-10 -6.7533509E-15 2
-922.76760E+00 5.9805290E+00 3.2986770E+00 1.4082399E-03 -3.9632218E-06 3
5.6415148E-09 -2.4448540E-12 -1020.9000E00 3.9503720E+00 4
HE Ranzi 0HE 2C 0H 0O 0G 0300.00 5000.00 1000.00 1
3.1250000E+00 -1.4062505E-03 9.3750049E-07 -1.5625008E-10 0.0000000E+00 2
-940.68700E+00 -2.4124130E+00 2.5000000E+00 0.0000000E+00 0.0000000E+00 3
0.0000000E+00 0.0000000E+00 -745.37510E+00 0.9153489E+00 4
AR 120186AR 1 G 0300.00 5000.00 1000.00 1
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4
B1O O 1 G 0300.00 5000.00 1000.00 1
0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2
0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3
-0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4
