Additive scheme of solvation enthalpy for linear, cyclic and branched-chain aliphatic compounds at 298.15 K

Abstract

© 2019 Elsevier B.V. In this work, an additive scheme for the estimation of solvation enthalpy of saturated and unsaturated aliphatic hydrocarbons, alcohols, ketones, aldehydes and nitriles in n-heptane was developed. The proposed structural fragments for hydrocarbon group contributions and functional groups (–OH, >С[dbnd]О and –С([dbnd]О)–H) are independent of the nature of neighbouring atoms. In most cases absolute deviations between experimental and estimated solvation enthalpies for saturated and unsaturated aliphatic hydrocarbons, alcohols, ketones, aldehydes, and nitriles in n-heptane do not exceed 1–2 kJ·mol−1. The developed additive approach for solvation enthalpy together with solution enthalpies can be used for quick estimation of standard vaporization and sublimation enthalpies of aliphatic compounds (including biomolecules) at 298.15 K.