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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-3-hydroxy-furan-2-yl → 2-Methylfuran + ·OH
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   2.08x1013 [s-1] (T/298 K)0.26 e-62760 [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 2.46E2
400 1.43E5
500 6.61E6
600 8.58E7
700 5.39E8
800 2.15E9
900 6.32E9
1000 1.50E10
1100 3.06E10
1200 5.54E10
1300 9.18E10
1400 1.42E11
1500 2.07E11
1600 2.88E11
1700 3.86E11
1800 5.01E11
1900 6.34E11
2000 7.84E11
2100 9.50E11
2200 1.13E12
2300 1.33E12
2400 1.54E12
2500 1.77E12