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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-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy → 2-methylene-5-furanol + HO2
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   4.58x1012 [s-1] (T/298 K)1.22 e-107110 [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 1.04E-6
400 6.76E-2
500 5.57E1
600 5.10E3
700 1.32E5
800 1.55E6
900 1.07E7
1000 5.10E7
1100 1.85E8
1200 5.45E8
1300 1.37E9
1400 3.05E9
1500 6.13E9
1600 1.13E10
1700 1.96E10
1800 3.20E10
1900 4.99E10
2000 7.45E10
2100 1.07E11
2200 1.50E11
2300 2.05E11
2400 2.72E11
2500 3.55E11