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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:
3-Pentynal → 2-Methylfuran
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
1.84x109 [s-1] (T/298 K)0.98 e-225099 [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 | 1.19E-30 |
| 400 | 9.90E-21 |
| 500 | 9.32E-15 |
| 600 | 9.26E-11 |
| 700 | 6.78E-8 |
| 800 | 9.73E-6 |
| 900 | 4.69E-4 |
| 1000 | 1.05E-2 |
| 1100 | 1.35E-1 |
| 1200 | 1.15E0 |
| 1300 | 7.04E0 |
| 1400 | 3.35E1 |
| 1500 | 1.30E2 |
| 1600 | 4.28E2 |
| 1700 | 1.23E3 |
| 1800 | 3.15E3 |
| 1900 | 7.33E3 |
| 2000 | 1.57E4 |
| 2100 | 3.14E4 |
| 2200 | 5.91E4 |
| 2300 | 1.05E5 |
| 2400 | 1.79E5 |
| 2500 | 2.93E5 |