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Title: Theoretical study of the reaction 2,5-dimethylfuran plus H -> products
Journal: Proc. Combust. Inst.
Volume: 34
Page(s): 241 - 249
Year: 2013
Reference type: Journal article
Squib: 2013SIR/FOU241-249
Reaction:
2,5-Dimethylfuran + H· → 2-Methylfuran + ·CH3
Reaction order:
2
Temperature:
500 - 2000
K
Pressure: 1.00 bar
Rate expression:
9.32x10-8 [cm3/molecule s] (T/298 K)-2.27 e-55300 [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 rate constants were calculated for wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Rate constants for individual pressures (0.01 - 10 bar) are presented in a tabular format. The quoted expression is for 1 bar.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 500 | 4.81E-14 |
| 600 | 2.92E-13 |
| 700 | 1.00E-12 |
| 800 | 2.43E-12 |
| 900 | 4.68E-12 |
| 1000 | 7.71E-12 |
| 1100 | 1.14E-11 |
| 1200 | 1.54E-11 |
| 1300 | 1.97E-11 |
| 1400 | 2.40E-11 |
| 1500 | 2.82E-11 |
| 1600 | 3.21E-11 |
| 1700 | 3.58E-11 |
| 1800 | 3.90E-11 |
| 1900 | 4.19E-11 |
| 2000 | 4.45E-11 |