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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
Reference type:   Journal article
Squib:   2014SHA/RED5927-5938

Reaction:   HC≡CCH2OHCH2=CHCHO
Reaction order:   1
Temperature:   953 - 1262 K
Rate expression:   1.0x1015 [s-1] e-210874 [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.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
953 2.77E3
975 5.05E3
1000 9.67E3
1025 1.79E4
1050 3.23E4
1075 5.67E4
1100 9.70E4
1125 1.62E5
1150 2.64E5
1175 4.22E5
1200 6.62E5
1225 1.02E6
1250 1.54E6
1262 1.87E6