Non-additivity in the solvation enthalpies of substituted phenols and estimation of their enthalpies of vaporization/sublimation at 298.15 K

Abstract

© 2016 Elsevier B.V. All rights reserved.In this work we have developed an additivity scheme for the solvation enthalpy calculation of systems with solute-solvent hydrogen bond interactions. A simple additivity scheme was modified with the contribution of hydrogen bonding on the values of solvation enthalpy. This contribution was calculated using the Iogansen equation which connected the enthalpy of hydrogen bonds with the frequency shifts of O-H stretching vibrations. The efficiency of the scheme for calculating the enthalpies of solvation was tested on the substituted phenols and 1-naphthol in three solvents (acetonitrile, tetrahydrofurane and 1.4-dioxane). We have determined the vaporization/sublimation enthalpies of the substituted phenols and 1-naphthol directly at 298.15 K using experimentally measured solution enthalpies and estimated values of solvation enthalpies. Obtained values of vaporization/sublimation enthalpies are in good agreement with available literature data.