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Author(s):   Tranter, R.S.; Lynch, P.T.; Randazzo, J.B.; Lockhart, J.P.A.; Chen, X.; Goldsmith, C.F.
Title:   High temperature pyrolysis of 2-methyl furan
Journal:   Phys. Chem. Chem. Phys.
Volume:   20
Page(s):   10826 - 10837
Year:   2018
Reference type:   Journal article
Squib:   2018TRA/LYN10826-10837

Reaction:   2-Methylfuran → Products
Reaction order:   1
Temperature:   1600 - 2200 K
Pressure:  0.32 bar
Rate expression:   1.36x1066 [s-1] (T/298 K)-44.38 e-908963 [J/mole]/RT
Category:  Experiment
Data type:   RRK(M) extrapolation
Pressure dependence:   Rate constant is pressure dependent
Experimental procedure:   Shock tube
Excitation technique:   Thermal
Time resolution:   In real time
Analytical technique:   Laser schlieren
Comments:   Reaction potential energy surface was studied using quantum chemistry and reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Model parameters were adjusted to reproduce experimental data. Modified Arrhenius expressions are presented for individual pressures of 60, 120, and 240 Torr. The quoted expression is for the overall reaction at 240 Torr.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
1600 1.16E4
1650 2.35E4
1700 4.39E4
1750 7.61E4
1800 1.24E5
1850 1.89E5
1900 2.74E5
1950 3.79E5
2000 5.00E5
2050 6.34E5
2100 7.75E5
2150 9.15E5
2200 1.05E6