Intermolecular interactions and thermochemical properties for aliphatic alcohols in 2-methyltetrahydrofuran: “structure–property” relations

Abstract

Many traditional solvents used in industrial synthesis have significant ecological impacts. To address this, 2-methyltetrahydrofuran has been proposed as a “green” alternative to solvents like dichloromethane, tetrahydrofuran, and 1,4-dioxane. However, simply switching to a green solvent without considering its economic and environmental impact can lead to lower product yield, increased waste, and higher energy costs. Therefore, we aim to systematically analyze the heats of solution of hydrocarbons and alcohols with 2-methyltetrahydrofuran. Additionally, we develop “structure–property” relationships for calculation of the enthalpy of solvation of aliphatic alcohols in 2-methyltetrahydrofuran. We also determine the enthalpies of specific interactions in the “alcohol-2-methyltetrahydrofuran” systems to better understand intermolecular interactions in solutions of 2-methyltetrahydrofuran. This work will provide valuable insights into the properties and energies of these interactions and facilitate the transition to more environmentally friendly media.