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Chemical Sciences Division

Applied Chemicals and Materials Division

Reaction:   2-Methylfuran → CH₃CCH + H₂C=C=O
Reaction order:   1
Temperature:   1400 - 2200 K
Pressure:  0.16 bar
Rate expression:   7.56x10³⁴ [s^-1] (T/298 K)^-20.50 e^{-546435 [J/mole]/RT}
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
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. Modified Arrhenius expressions are presented for individual pressures of 60, 120, and 240 Torr. The quoted expression is for 120 Torr.

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Rate constant values calculated from the Arrhenius expression: