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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:   ·CH2CH2CHCO → C2H4 + HCCO
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   3.48x1013 [s-1] (T/298 K)0.41 e-126252 [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 3.63E-9
400 1.28E-3
500 2.78E0
600 4.72E2
700 1.87E4
800 2.97E5
900 2.57E6
1000 1.45E7
1100 5.98E7
1200 1.96E8
1300 5.35E8
1400 1.27E9
1500 2.69E9
1600 5.21E9
1700 9.32E9
1800 1.57E10
1900 2.50E10
2000 3.80E10
2100 5.57E10
2200 7.88E10
2300 1.08E11
2400 1.45E11
2500 1.90E11