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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 → (cis-5-hydroxy-2-hydroperoxy-2,5-dihydro-furan-2-yl)-methyl
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   3.36x108 [s-1] (T/298 K)4.12 e-117152 [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 1.38E-12
400 5.69E-7
500 1.64E-3
600 3.80E-1
700 2.05E1
800 4.41E2
900 5.07E3
1000 3.74E4
1100 2.00E5
1200 8.30E5
1300 2.85E6
1400 8.39E6
1500 2.18E7
1600 5.12E7
1700 1.10E8
1800 2.21E8
1900 4.17E8
2000 7.47E8
2100 1.28E9
2200 2.10E9
2300 3.33E9
2400 5.12E9
2500 7.66E9