Kinetics Database Logo     Home
©NIST, 2022
Accessibility information
Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Contact Us to Submit an Article



Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty


Administrative Links

DOC home page

NIST home page

MML home page

Chemical Sciences Division

Applied Chemicals and Materials Division

Author(s):   Brea, O.; Lorono, M.; Marquez, E.; Mora, J.R.; Cordova, T.; Chuchani, G.
Title:   Theoretical study of methoxy group influence in the gas-phase elimination kinetics of methoxyalkyl chlorides
Journal:   Int. J. Quant. Chem.
Volume:   112
Page(s):   2504 - 2514
Year:   2012
Reference type:   Journal article
Squib:   2012BRE/LOR2504-2514

Reaction:   2-Chloroethyl methyl etherCH2=CHOCH3 + HCl
Reaction order:   1
Temperature:   713 - 273 K
Rate expression:   2.0x1014 [s-1] e-238500 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface (PES) was studied using quantum chemistry and rate constants were calculated using transition state theory. A variety of DFT methods were used for the PES. The quoted expression was obtained using the MPW91PW91/6–311G(d,p) method.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
713 6.78E-4
273 4.93E-32