Publication: Shock tube study and RRKM calculations on thermal decomposition of 2-chloroethyl methyl ether
Abstract
The thermal decomposition of 2-chloroethyl methyl ether (2-CEME) was studied in the temperatures between 1175 and 1467 K. The decomposition of 2-CEME happens predominantly via molecular elimination reactions than via C–C and C–O bond fission channels. The major decomposition products are methane, ethylene and methanol. The minor are acetaldehyde and ethane. The Arrhenius expression for the overall decomposition of 2-CEME was obtained to be ktotalexp(1175−1467K)=(4.12±0.42)×1011exp(−(52.2kcalmol−1±2.6)/RT)s−1. To simulate the distribution of reactant and products over the experimentally studied temperatures between 1175 and 1467 K, a reaction scheme was constructed with 45 species and 71 elementary reactions. The pressure and temperature dependent rate coefficients were calculated for various unimolecular dissociation pathways in 2-CEME using RRKM theory. The high pressure limit temperature dependent rate coefficient for the total decomposition of 2-CEME was obtained to be ktotalCCSDT//M06−2X(500–2000 K) = (2.55 ± 0.21) × 1014 exp (−(67.6 kcal mol−1± 3.0)/RT) s−1.
Description
Keywords
2-Chloroethyl methyl ether, Kinetic simulation, RRKM theory, Single pulse shock tube, Thermal decomposition