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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) → CO2 + ·CH3
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   2.9x1013 [s-1] (T/298 K)0.51 e-126155 [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 RRKM with tunneling correction.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 3.15E-9
400 1.13E-3
500 2.50E0
600 4.32E2
700 1.73E4
800 2.79E5
900 2.44E6
1000 1.39E7
1100 5.80E7
1200 1.91E8
1300 5.27E8
1400 1.26E9
1500 2.69E9
1600 5.23E9
1700 9.43E9
1800 1.59E10
1900 2.56E10
2000 3.91E10
2100 5.76E10
2200 8.19E10
2300 1.13E11
2400 1.52E11
2500 2.00E11