Insights into the esterification reaction mechanism of acetic acid with methanol, ethanol, isopropanol, and tertiary butanol

Insights into the esterification reaction mechanism of acetic acid with methanol, ethanol, isopropanol, and tertiary butanol | Authorea try { document.documentElement.classList.add('js'); } catch (e) { } var _gaq = _gaq || []; _gaq.push(['_setAccount', 'G-8VDV14Y67G']); _gaq.push(['_trackPageview']); (function() { var ga = document.createElement('script'); ga.type = 'text/javascript'; ga.async = true; ga.src = ('https:' == document.location.protocol ? 'https://ssl' : 'http://www') + '.google-analytics.com/ga.js'; var s = document.getElementsByTagName('script')[0]; s.parentNode.insertBefore(ga, s); })(); Skip to main content Preprints Collections Wiley Open Research IET Open Research Ecological Society of Japan All Collections About About Authorea FAQs Contact Us Quick Search anywhere Search for preprint articles, keywords, etc. Search Search ADVANCED SEARCH SCROLL This is a preprint and has not been peer reviewed. Data may be preliminary. 26 June 2025 V1 Latest version Share on Insights into the esterification reaction mechanism of acetic acid with methanol, ethanol, isopropanol, and tertiary butanol Authors : Pengfei Jia , Jing Liu , Xinying Liu , Baoen Xu , and Cuihong Sun [email protected] Authors Info & Affiliations https://doi.org/10.22541/au.175091428.87876878/v1 226 views 130 downloads Contents Abstract Supplementary Material Information & Authors Metrics & Citations View Options References Figures Tables Media Share Abstract The esterification reaction has been extensively studied experimentally, however, the theoretical study on the reaction mechanism with reliable free energy surface and kinetics are scarce. In this work, the bimolecular and the single-molecule esterification reaction mechanism was investigated, and the bimolecular reaction rate constants were calculated. The bimolecular reaction may proceed four-member or six-member ring mechanism. The six-member ring mechanism involves two alcohol molecules, and the second alcohol play the role of bridge promoting H-shift. In the entrance path of six-member ring process, the association type of alcohol-CH 3 COOH 2 + + alcohl is more favorable than alcohol-alcohl + CH 3 COOH 2 + . The calculated Gibbs free energy barrier and rate constant are in agreement with the experimental values. The Gibbs free energy barrier increases in the order of the methanol, ethanol, isopropanol, and tertiary butanol in bimolecular mechanism, while the dissociation free energy barrier of protonated tertiary butanol is the lowest in the single-molecule mechanism. Supplementary Material File (manuscript to ijqc.docx) Download 1.02 MB Information & Authors Information Version history V1 Version 1 26 June 2025 Copyright This work is licensed under a Non Exclusive No Reuse License. Keywords catalysis entrance path esterification reaction free energy barrier h-shift Authors Affiliations Pengfei Jia Shijiazhuang University View all articles by this author Jing Liu Shijiazhuang University View all articles by this author Xinying Liu University of South Africa View all articles by this author Baoen Xu Shijiazhuang University View all articles by this author Cuihong Sun [email protected] Shijiazhuang University View all articles by this author Metrics & Citations Metrics Article Usage 226 views 130 downloads .FvxKWukQNSOunydq8rnd { width: 100px; } Citations Download citation Pengfei Jia, Jing Liu, Xinying Liu, et al. Insights into the esterification reaction mechanism of acetic acid with methanol, ethanol, isopropanol, and tertiary butanol. Authorea . 26 June 2025. DOI: https://doi.org/10.22541/au.175091428.87876878/v1 If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. 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