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Research on the solubility of n‐propanol in different solvents is important because of the wide applications of n‐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 of n‐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 of n‐propanol, as its solubility index, in 36 different solvents. In the suggested LSER model, the role of solvent–solute interactions on the solubility of n‐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 of n‐propanol. [ABSTRACT FROM AUTHOR]

Investigation of the solubility of anthracene can yield potential models to give insights into solvent-solute systems of polyaromaric hydrocarbons (PAHs). This is important in petroleum industries and also fluorescence studies of polyaromatics in organic phases. A five parametric linear QSPR model, based structural/theoretical descriptors of solvents, and a five parametric LSER model using empirical scales, are developed to predict the Ostwald solubility coefficient of anthracene in various organic solvents. Both QSPR and LSER models obtained good prediction quality with covering 84 and 88% of data variance, respectively. The validation process of these models was done using cross validation, y-randomization and external test set. The applicability domain of the proposed model was also calculated using both a Williams plot and the standardization approach. The first model shows the role of some structural features combined with mass, charge and electronegativity of solvents in prediction of anthracene's Ostwald solubility coefficient in organic phases. In addition, the second, alternative model based on empirical scales reveals the contributions of solvent polarity, polarizability, dielectric constant and acidity parameter to the solubility of anthracene. [ABSTRACT FROM AUTHOR]