Prediction of Vapor−Liquid Equilibria of Alcohol−Hydrocarbon Systems by 1H NMR and Activity Coefficients at Infinite Dilution

Abstract

Based on the concept of local composition, the 1H NMR chemical shift data of the OH proton over the whole concentration for alcohol−hydrocarbon systems were correlated with only one energy parameter. This energy parameter was discussed and compared in various systems. Using this parameter and coupled with one activity coefficient at infinite dilution, the low-pressure vapor−liquid equilibrium was predicted for alcohol + hexane, alcohol + cyclohexane, and alcohol + benzene binary systems at different temperatures. In this way, the spectroscopic information can be related to thermodynamic properties.