Abstract
The study of solid–liquid equilibrium plays an important and significant role for many industrial applications. In this study, the solubility prediction of polycyclic aromatic hydrocarbons (PAHs) in different solvents was evaluated for COSMO-SAC, COSMO-SAC-Phi, and UNIFAC (Do) models. UNIFAC (Do) produced good results for most systems, with the performance degrading for the solubility of PAHs with multiple rings in aromatic solvents. Similarly, COSMO-SAC was able to produce good predictions for PAHs with up to two aromatic rings in all solvents investigated, ranging from apolar, to aromatic, up to alcohols. On the other hand, COSMO-SAC-Phi was able to produce very good predictions for all cases tested, indicating that its additional dispersion contribution plays an important role for these systems. Based on the results obtained in this study, it is concluded that it is possible to use either UNIFAC (Do) or COSMO-SAC to predict the solubility of PAHs with up to 2 aromatic rings. For larger PAHs, the use of COSMO-SAC-Phi would be recommended instead.
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