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©NIST, 2013
Accessibility information
Author(s):   El-Nahas, A.M.; Mangood, A.H.; El-Shereafy, E.E.; El-Meleigy, A.B.
Title:   Thermochemistry and kinetics of isobutanol oxidation by the OH radical
Journal:   Fuel
Volume:   106
Page(s):   431 - 436
Year:   2013
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013EL-/MAN431-436

Reaction:   iso-C4H9OH + ·OH → (CH3)2CHC(·)HOH + H2O
Reaction order:   2
Temperature:   200 - 2000 K
Rate expression:   1.11x10-12 [cm3/molecule s] (T/298 K)0.35 e2594 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory with tunneling correction.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 4.58E-12
300 3.14E-12
400 2.68E-12
500 2.48E-12
600 2.38E-12
700 2.33E-12
800 2.31E-12
900 2.31E-12
1000 2.31E-12
1100 2.32E-12
1200 2.34E-12
1300 2.36E-12
1400 2.38E-12
1500 2.40E-12
1600 2.42E-12
1700 2.45E-12
1800 2.47E-12
1900 2.50E-12
2000 2.52E-12