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Author(s):   Sharath, N.; Reddy, K. P. J.; Arunan, E.
Title:   Thermal Decomposition of Propargyl Alcohol: Single Pulse Shock Tube Experimental and ab Initio Theoretical Study
Journal:   J. Phys. Chem. A
Volume:   118
Page(s):   5927 - 5938
Year:   2014
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2014SHA/RED5927-5938

Reaction:   HCCCH2O· → ·HC=CHCHO
Reaction order:   1
Temperature:   953 - 1262 K
Rate expression:   3.31x1013 [s-1] e-101462 [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]
953 9.10E7
975 1.21E8
1000 1.66E8
1025 2.24E8
1050 2.97E8
1075 3.89E8
1100 5.04E8
1125 6.44E8
1150 8.16E8
1175 1.02E9
1200 1.27E9
1225 1.56E9
1250 1.91E9
1262 2.09E9