Prediction of infinite dilution activity coefficients for compounds in water at 298.15 K using reversed-phase liquid chromatography

Abstract

Infinite dilution activity coefficients (γ∞) in water are valuable for various industrial applications. However, the experimental methods used to determine these coefficients can be tedious and labour-intensive, often requiring specialized expertise and training in specific techniques. As a result, predictive models are generally favoured over experimental methods for estimating infinite dilution activity coefficients in water. These predictive models rely on molecular descriptors to estimate the values of the coefficients. In this work the correlation of reversed-phase liquid chromatography retention factors to estimate infinite dilution activity coefficients in water was explored. Of the screened isocratic reversed-phase liquid chromatography systems the XTerra Phenyl stationary phase with a binary solvent composition of 70 % methanol (v/v) is the best retention factor correlation model with a prediction standard error of 0.226, and Fisher statistic of 1020.