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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:   ·CH2CH=CO → CO + C2H3
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.26x1014 [s-1] (T/298 K)0.63 e-113859 [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 1.90E-6
400 2.06E-1
500 2.23E2
600 2.41E4
700 6.91E5
800 8.67E6
900 6.26E7
1000 3.06E8
1100 1.13E9
1200 3.37E9
1300 8.52E9
1400 1.89E10
1500 3.80E10
1600 7.00E10
1700 1.20E11
1800 1.95E11
1900 3.01E11
2000 4.46E11
2100 6.38E11
2200 8.83E11
2300 1.19E12
2400 1.57E12
2500 2.02E12