Solid–Liquid Phase Equilibria of Chrysin in 12 Pure Solvents: Measurement, Model Evaluation, Solvent Effect, and Molecular Simulation

The solubility of chrysin in 12 pure solvents (ethanol, isobutanol, 1-pentanol, ethyl formate, methyl acetate, butyl acetate, n-propyl acetate, isopropyl acetate, amyl acetate, ethyl propionate, methyl butyrate, and acetonitrile) was determined at different temperatures (T = 290.15 to 323.15 K) and correlated by the Apelblat model, λh equation, non-random two-liquid model, and Wilson model. The results indicated that the solubility of chrysin is positively correlated with temperature, and the Apelblat model presented the most satisfactory regression result by comparing the root mean square deviation and relative average deviation values to those of other models. Furthermore, the related intermolecular simulations and solvation effects were assigned to explore the possible factors determining the solubility of chrysin. The final result confirmed that the dissolution process of chrysin is very complicated, which is not decided by only a single factor.