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Accessibility information
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:   CH3OC(·)(O) → CO + CH3
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.13x1014 [s-1] (T/298 K)0.48 e-197818 [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.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 4.09E-21
400 1.91E-12
500 3.12E-7
600 9.48E-4
700 2.95E-1
800 2.20E1
900 6.33E2
1000 9.37E3
1100 8.53E4
1200 5.39E5
1300 2.58E6
1400 9.86E6
1500 3.16E7
1600 8.80E7
1700 2.17E8
1800 4.86E8
1900 9.99E8
2000 1.92E9
2100 3.46E9
2200 5.91E9
2300 9.67E9
2400 1.52E10
2500 2.30E10