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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:   trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → trans-3-hydroxy-2-methyl-2-hydroperoxy-2,3-dihydro-furan-3-yl
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   3.4x1010 [s-1] (T/298 K)1.89 e-89956 [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 7.50E-6
400 1.06E-1
500 3.62E1
600 1.88E3
700 3.31E4
800 2.94E5
900 1.65E6
1000 6.71E6
1100 2.15E7
1200 5.75E7
1300 1.34E8
1400 2.79E8
1500 5.32E8
1600 9.43E8
1700 1.57E9
1800 2.50E9
1900 3.80E9
2000 5.56E9
2100 7.89E9
2200 1.09E10
2300 1.47E10
2400 1.93E10
2500 2.50E10