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Home ©NIST, 2013 Accessibility information |
Title: Ab initio kinetics on low temperature oxidation of iso-pentane: The first oxygen addition
Journal: Combust. Flame
Volume: 190
Page(s): 119 - 132
Year: 2018
Reference type: Journal article
Squib: 2018YE/ZHA119-132
Reaction:
CH3C(·)HC(CH3)2OOH → (CH3)2C=CHCH3 + HO2
Reaction order:
1
Temperature:
300 - 1500
K
Rate expression:
1.39x1014 [s-1] (T/298 K)-0.02 e-72710 [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 reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. The quoted expression is for the high-pressure limit.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 300 | 3.05E1 |
| 400 | 4.43E4 |
| 500 | 3.49E6 |
| 600 | 6.42E7 |
| 700 | 5.14E8 |
| 800 | 2.44E9 |
| 900 | 8.21E9 |
| 1000 | 2.16E10 |
| 1100 | 4.78E10 |
| 1200 | 9.26E10 |
| 1300 | 1.62E11 |
| 1400 | 2.61E11 |
| 1500 | 3.96E11 |