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Author(s):   Park, J.; Xu, Z. F.; Xu, K.; Lin, M. C.
Title:   Kinetics for the reactions of phenyl with methanol and ethanol: Comparison of theory and experiment
Journal:   Proc. Combust. Inst.
Volume:   34
Page(s):   473 - 482
Year:   2013
Reference type:   Journal article
Squib:   2013PAR/XU,473-482

Reaction:   C2H5OH + PhenylBenzene + CH3CH(·)OH
Reaction order:   2
Temperature:   200 - 3000 K
Rate expression:   6.27x10-15 [cm3/molecule s] (T/298 K)3.41 e-10705 [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.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 2.58E-18
300 8.78E-17
400 6.84E-16
500 2.79E-15
600 7.97E-15
700 1.83E-14
800 3.64E-14
900 6.50E-14
1000 1.07E-13
1100 1.67E-13
1200 2.48E-13
1300 3.54E-13
1400 4.89E-13
1500 6.57E-13
1600 8.64E-13
1700 1.11E-12
1800 1.41E-12
1900 1.76E-12
2000 2.17E-12
2100 2.65E-12
2200 3.19E-12
2300 3.81E-12
2400 4.50E-12
2500 5.29E-12
2600 6.17E-12
2700 7.14E-12
2800 8.23E-12
2900 9.42E-12
3000 1.07E-11