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Author(s):   Huynh, L.K.; Lin, K.C.; Violi, A.
Title:   Kinetic Modeling of Methyl Butanoate in Shock Tube
Journal:   J. Phys. Chem. A
Volume:   112
Page(s):   13470 - 13480
Year:   2008
Reference type:   Journal article
Squib:   2008HUY/LIN13470-13480

Reaction:   CO + CH3 → CH3OC(·)(O)
Reaction order:   2
Temperature:   300 - 2500 K
Rate expression:   5.82x10-14 [cm3/molecule s] (T/298 K)1.90 e-27903 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 8.17E-19
400 2.31E-17
500 1.89E-16
600 8.18E-16
700 2.44E-15
800 5.71E-15
900 1.14E-14
1000 2.02E-14
1100 3.28E-14
1200 4.99E-14
1300 7.20E-14
1400 9.97E-14
1500 1.33E-13
1600 1.73E-13
1700 2.20E-13
1800 2.74E-13
1900 3.34E-13
2000 4.03E-13
2100 4.78E-13
2200 5.62E-13
2300 6.53E-13
2400 7.52E-13
2500 8.60E-13