Density functional theory applied to thermochemical calculations for phenol reactions

Thermochemical data of the oleic acid esterification reaction: A quantum mechanics approach

“…Molecular modelling tools have been successfully applied in thermochemical calculations [6,7]. O'Connell et al [8] highlighted the use of quantum chemical calculations as an alternative to predict thermodynamic parameters that, in principle, do not require experimental data as in regression models and provides high quality results.…”

Heat Capacities of Binary Mixtures of Acetic Acid with Acetic Anhydride and Methenamine at Different Temperatures

“…Acetic acid, acetic anhydride, and methenamine are important materials required in chemical industry, pharmacy, and analytical chemistry. For example, phenol can be recovered from wastewater by phenol acylation with acetic acid or esterification with acetic anhydride . Mixtures of them are also widely used in chemical processes, such as the synthesis of chloroacetic acid and dichloroacetic acid. − Furthermore, these compounds are fundamental materials for the production of some energy compounds and propellant.…”