Related Experiment Video
Updated: Jul 9, 2026

Original Experimental Approach for Assessing Transport Fuel Stability
Published on: October 21, 2016
Thermal decomposition of methyl butanoate: ab initio study of a biodiesel fuel surrogate
1Department of Mechanical Engineering, The University of Michigan, Ann Arbor, Michigan 48109-2125, USA.
Abstract:
In this paper, we report a detailed analysis of the breakdown kinetic mechanism for methyl butanoate (MB) using theoretical approaches. Electronic structures and structure-related molecular properties of reactants, intermediates, products, and transition states were explored at the BH&HLYP/cc-pVTZ level of theory. Rate constants for the unimolecular and bimolecular reactions in the temperature range of 300-2500 K were calculated using Rice-Ramsperger-Kassel-Marcus and transition state theories, respectively. Thirteen pathways were identified leading to the formation of small compounds such as CH(3), C(2)H(3), CO, CO(2), and H(2)CO. For the initial formation of MB radicals, H, CH(3), and OH were considered as reactive radicals participating in hydrogen abstraction reactions. Kinetic simulation results for a high temperature pyrolysis environment show that MB radicals are mainly produced through hydrogen abstraction reactions by H atoms. In addition, the C(O)OCH(3) = CO + CH(3)O reaction is found to be the main source of CO formation. The newly computed kinetic sub-model for MB breakdown is recommended as a core component to study the combustion of oxygenated species.
Related Concept Videos
Biofuels
Hydroboration-Oxidation of Alkenes
Conformations of Butane
Mass Spectrometry: Branched Alkane Fragmentation
Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes
Alkanes undergo combustion in the presence of excess oxygen and high-temperature conditions to give carbon dioxide and water. A combustion reaction is the energy source in natural gas, liquified petroleum gas (LPG), fuel oil, gasoline, diesel fuel, and...
Microbial Bioremediation of Hydrocarbons

