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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-methyl-2-hydroperoxy-4,5-dihydro-furan-5-yl
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   3.84x1010 [s-1] (T/298 K)1.32 e-103345 [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 3.93E-8
400 1.81E-3
500 1.21E0
600 9.74E1
700 2.30E3
800 2.53E4
900 1.66E5
1000 7.59E5
1100 2.66E6
1200 7.66E6
1300 1.89E7
1400 4.12E7
1500 8.16E7
1600 1.49E8
1700 2.55E8
1800 4.13E8
1900 6.38E8
2000 9.47E8
2100 1.36E9
2200 1.89E9
2300 2.56E9
2400 3.39E9
2500 4.41E9