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©NIST, 2013
Accessibility information
Author(s):   Sirjean, B.; Fournet, R.; Glaude, P. A.; Battin-Leclerc, F.; Wang, W. J.; Oehlschlaeger, M. A.
Title:   Shock Tube and Chemical Kinetic Modeling Study of the Oxidation of 2,5-Dimethylfuran
Journal:   J. Phys. Chem. A
Volume:   117
Page(s):   1371 - 1392
Year:   2013
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013SIR/FOU1371-1392

Reaction:   CH2=C=C=CHC(O)· → CO + CH2C(·)CCCH
Reaction order:   1
Temperature:   1000 - 2000 K
Rate expression:   3.2x1014 [s-1] (T/298 K)0.15 e-108696 [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.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
1000 8.05E8
1100 2.68E9
1200 7.31E9
1300 1.71E10
1400 3.55E10
1500 6.68E10
1600 1.16E11
1700 1.90E11
1800 2.94E11
1900 4.34E11
2000 6.16E11