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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-methyl-4-hydroxy-furan-5-yl → 2-Methylfuran + ·OH
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.51x1013 [s-1] (T/298 K)0.15 e-71546 [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 5.26E0
400 7.15E3
500 5.46E5
600 9.89E6
700 7.85E7
800 3.72E8
900 1.25E9
1000 3.31E9
1100 7.34E9
1200 1.43E10
1300 2.51E10
1400 4.07E10
1500 6.19E10
1600 8.95E10
1700 1.24E11
1800 1.66E11
1900 2.15E11
2000 2.71E11
2100 3.35E11
2200 4.07E11
2300 4.86E11
2400 5.71E11
2500 6.63E11