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Accessibility information
Author(s):   Huynh, L.K.; Violi, A.
Title:   Thermal decomposition of methyl butanoate: Ab initio study of a biodiesel fuel surrogate
Journal:   J. Org. Chem.
Volume:   73
Page(s):   94 - 101
Year:   2008
Reference type:   Journal article
Squib:   2008HUY/VIO94-101

Reaction:   CH3OC(·)(O) → CO2 + ·CH3
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   2.76x1013 [s-1] (T/298 K)1.11 e-66471 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   The authors presented the Arrhenius expressions for rate constant using erroneous units for activation energy [kcal/mol]

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 7.42E1
400 7.99E4
500 5.58E6
600 9.82E7
700 7.82E8
800 3.78E9
900 1.31E10
1000 3.58E10
1100 8.23E10
1200 1.66E11
1300 3.03E11
1400 5.11E11
1500 8.08E11
1600 1.21E12
1700 1.74E12
1800 2.41E12
1900 3.23E12
2000 4.22E12
2100 5.39E12
2200 6.75E12
2300 8.30E12
2400 1.01E13
2500 1.20E13