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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:   2-Methylfuran → penta-2,3-dienal
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.11x108 [s-1] (T/298 K)4.97 e-248530 [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 6.13E-36
400 1.68E-24
500 1.58E-17
600 8.31E-13
700 2.20E-9
800 8.90E-7
900 1.02E-4
1000 4.75E-3
1100 1.15E-1
1200 1.71E0
1300 1.73E1
1400 1.29E2
1500 7.57E2
1600 3.62E3
1700 1.47E4
1800 5.19E4
1900 1.63E5
2000 4.61E5
2100 1.20E6
2200 2.88E6
2300 6.48E6
2400 1.38E7
2500 2.78E7