Prediction of Diffusion Coefficients for Organic Compounds in Dilute Aqueous Solutions

Abstract

Diffusion coefficient is one of the most important properties in industrial applications. A new correlation equation to estimate the diffusion coefficients of solutes in aqueous solution at infinite dilution was developed, based on the linear free energy relationships (LFERs) theory and empirical equation. The mean relative deviation (MD) of the obtained equation is 5.35%, and the squared correlation (R²) is 0.990 after calculating 474 data points of 118 compounds. This equation exhibits better performance on the aspect of simplicity, accuracy, applicable and temperature range. This study successfully connected macroscopic physical properties with their molecular microstructure by diffusion coefficient of substances.