Structure–solubility and solvation energy relationships for propanol in different solvents using structural and empirical scales

Abstract

AbstractResearch on the solubility ofn‐propanol in different solvents is important because of the wide applications ofn‐propanol in cosmetics, cleaning, printing, coatings, and chemical industries. The goal of this research was to investigate the structural or empirical properties of different solvents on the Ostwald solubility coefficient ofn‐propanol. In this research, two different approaches, that is, linear solvation energy relationship (LSER) and quantitative structure–property relationship (QSPR), have been used to predict and descript the gas‐solvent partition coefficient ofn‐propanol, as its solubility index, in 36 different solvents. In the suggested LSER model, the role of solvent–solute interactions on the solubility ofn‐propanol as a physicochemical property can be investigated. In addition to structural features, which were used in the QSPR model, the interpretation of the LSER model showed that the donor number of solvents, modified polarity scale of solvents, and entropy of solvation are three important parameters in the Ostwald solubility coefficient ofn‐propanol.