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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-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy → 2-methylene-5-furanol + HO2
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   2.19x1013 [s-1] (T/298 K)0.87 e-108784 [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 2.52E-6
400 1.76E-1
500 1.48E2
600 1.36E4
700 3.51E5
800 4.08E6
900 2.78E7
1000 1.30E8
1100 4.65E8
1200 1.35E9
1300 3.36E9
1400 7.34E9
1500 1.45E10
1600 2.65E10
1700 4.52E10
1800 7.29E10
1900 1.12E11
2000 1.65E11
2100 2.36E11
2200 3.26E11
2300 4.38E11
2400 5.76E11
2500 7.43E11