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Title: Kinetics and Mechanism for the H-for-X Exchange Process in the H + C6H5X Reactions: A Computational Study
Journal: Int J. Chem. Kinet.
Volume: 33
Page(s): 633 - 653
Year: 2001
Reference type: Journal article
Squib: 2001TOK/LIN633-653
Reaction:
ipso-C7H9 → Toluene + H·
Reaction order:
1
Temperature:
400 - 2000
K
Rate expression:
3.76x1013 [s-1] e-114324 [J/mole]/RT
Category: Theory
Data type:
Ab initio
Pressure dependence:
Rate constant is high pressure limit
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 400 | 4.43E-2 |
| 500 | 4.29E1 |
| 600 | 4.19E3 |
| 700 | 1.11E5 |
| 800 | 1.29E6 |
| 900 | 8.71E6 |
| 1000 | 4.01E7 |
| 1100 | 1.40E8 |
| 1200 | 3.97E8 |
| 1300 | 9.59E8 |
| 1400 | 2.04E9 |
| 1500 | 3.93E9 |
| 1600 | 6.97E9 |
| 1700 | 1.15E10 |
| 1800 | 1.81E10 |
| 1900 | 2.71E10 |
| 2000 | 3.89E10 |