Additive scheme of solvation enthalpy for halogenated aliphatic hydrocarbons at 298.15 K.

Abstract

In this work, an additive scheme for the estimation of solvation enthalpy of halogenated aliphatic hydrocarbons in n-heptane was developed. The proposed structural fragments for halogen group contributions are dependent on the nature of neighbouring atoms. A linear relationship between solvation and vaporization enthalpy at 298.15 K for mono- and di-α,ω-halogen aliphatic compounds was found. These relationships can be used for the quick estimation of standard vaporization and solution enthalpies at 298.15 K. Proposed approaches for estimation of solvation, solution and vaporization enthalpies at 298.15 K were verified by conventional methods. In most cases, absolute deviations between experimental and estimated values for halogenated aliphatic hydrocarbons do not exceed 1-2 kJ mol−1.