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©NIST, 2013
Accessibility information
Author(s):   Mai, T.V.T.; Huynh, L.K.
Title:   The role of low-lying conformers and pressure effect in kinetic modeling of hydrogen abstraction of tertiary amyl methyl ether by OH radicals
Journal:   Fuel
Volume:   260
Year:   2020
Reference type:   Journal article
Squib:   2020MAI/HUY116313

Reaction:   C2H5C(CH3)2OCH3 + ·OH → Other Products + H2O
Reaction order:   2
Temperature:   250 - 325 K
Pressure:  1.01 bar
Rate expression:   5.76x10-13 [cm3/molecule s] (T/298 K)-2.90 e4265 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
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. An Arrhenius expressions is given only for the overall reaction at 760 Torr. k(T) dependences at selected pressures (1 Torr - 10000 atm) are presented graphically.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
250 7.46E-12
275 4.69E-12
300 3.12E-12
325 2.17E-12