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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-4-hydroxy-4,5-dihydro-furan-5-ylperoxy → trans-2-methyl-5-hydroperoxy-4,5-dihydro-furan-5-yloxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   3.86x109 [s-1] (T/298 K)1.58 e-120499 [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 4.08E-12
400 1.13E-6
500 2.26E-3
600 3.77E-1
700 1.52E1
800 2.49E2
900 2.25E3
1000 1.33E4
1100 5.77E4
1200 1.98E5
1300 5.70E5
1400 1.42E6
1500 3.16E6
1600 6.40E6
1700 1.20E7
1800 2.11E7
1900 3.51E7
2000 5.57E7
2100 8.50E7
2200 1.25E8
2300 1.79E8
2400 2.49E8
2500 3.38E8