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Author(s):   Davis, A. C.; Sarathy, S. M.
Title:   Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran
Journal:   J. Phys. Chem. A
Volume:   117
Page(s):   7670 - 7685
Year:   2013
Reference type:   Journal article
Squib:   2013DAV/SAR7670-7685

Reaction:   penta-2,3-dienal → 2-Methylfuran
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   6.99x105 [s-1] (T/298 K)4.54 e-125938 [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 transition state theory.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 8.52E-17
400 9.54E-11
500 5.11E-7
600 1.82E-4
700 1.35E-2
800 3.71E-1
900 5.19E0
1000 4.50E1
1100 2.75E2
1200 1.29E3
1300 4.88E3
1400 1.57E4
1500 4.42E4
1600 1.11E5
1700 2.56E5
1800 5.45E5
1900 1.08E6
2000 2.04E6
2100 3.65E6
2200 6.25E6
2300 1.03E7
2400 1.65E7
2500 2.55E7