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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:
trans-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy → 5-hydroxy-2-methyl-4-hydroperoxy-4,5-dihydro-furan-5-yl
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
1.86x109 [s-1] (T/298 K)2.80 e-101253 [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 | 4.46E-9 |
| 400 | 2.55E-4 |
| 500 | 2.10E-1 |
| 600 | 2.03E1 |
| 700 | 5.67E2 |
| 800 | 7.25E3 |
| 900 | 5.47E4 |
| 1000 | 2.84E5 |
| 1100 | 1.12E6 |
| 1200 | 3.60E6 |
| 1300 | 9.84E6 |
| 1400 | 2.37E7 |
| 1500 | 5.12E7 |
| 1600 | 1.02E8 |
| 1700 | 1.89E8 |
| 1800 | 3.30E8 |
| 1900 | 5.49E8 |
| 2000 | 8.73E8 |
| 2100 | 1.34E9 |
| 2200 | 1.98E9 |
| 2300 | 2.86E9 |
| 2400 | 4.01E9 |
| 2500 | 5.51E9 |