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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:   cis-2-methyl-4-hydroxy-4,5-dihydro-furan-5-ylperoxy → cis-2-methyl-5-hydroperoxy-4,5-dihydro-furan-5-yloxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   3.07x1010 [s-1] (T/298 K)1.06 e-76567 [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 1.44E-3
400 4.22E0
500 5.34E2
600 1.39E4
700 1.47E5
800 8.77E5
900 3.57E6
1000 1.11E7
1100 2.84E7
1200 6.25E7
1300 1.23E8
1400 2.20E8
1500 3.68E8
1600 5.78E8
1700 8.65E8
1800 1.24E9
1900 1.72E9
2000 2.31E9
2100 3.04E9
2200 3.89E9
2300 4.89E9
2400 6.05E9
2500 7.36E9