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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 → (trans-5-hydroxy-2-hydroperoxy-2,5-dihydro-furan-2-yl)-methyl
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   9.65x108 [s-1] (T/298 K)4.08 e-122173 [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 5.31E-13
400 3.57E-7
500 1.38E-3
600 3.88E-1
700 2.41E1
800 5.72E2
900 7.12E3
1000 5.60E4
1100 3.14E5
1200 1.36E6
1300 4.85E6
1400 1.47E7
1500 3.93E7
1600 9.42E7
1700 2.07E8
1800 4.23E8
1900 8.10E8
2000 1.47E9
2100 2.55E9
2200 4.23E9
2300 6.78E9
2400 1.05E10
2500 1.59E10