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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:   Methyl butanoate + → CH3OC(O)CH·CH2CH3 + H2
Reaction order:   2
Temperature:   300 - 2500 K
Rate expression:   3.75x10-13 [cm3/molecule s] (T/298 K)2.77 e-9523 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   The authors presented the Arrhenius expressions for rate constant using erroneous units [cm3 molecule-1 s-1)] and activation energy [kcal/mol]

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 8.41E-15
400 4.84E-14
500 1.59E-13
600 3.87E-13
700 7.78E-13
800 1.38E-12
900 2.24E-12
1000 3.41E-12
1100 4.93E-12
1200 6.84E-12
1300 9.19E-12
1400 1.20E-11
1500 1.54E-11
1600 1.93E-11
1700 2.38E-11
1800 2.89E-11
1900 3.47E-11
2000 4.13E-11
2100 4.85E-11
2200 5.66E-11
2300 6.55E-11
2400 7.52E-11
2500 8.58E-11