The solubility of 2,2′-bis­(2-hydroxyethoxy)-1,1′-binaphthalene form B in 12 pure organic solvents (n-propanol, isopropanol, n-butanol, isobutanol, n-pentanol, ethyl formate, methyl acetate, ethyl acetate, n-butyl acetate, isobutyl acetate, methylbenzene, and propanone) was determined from 283.15 to 323.15 K for the first time. The solubility has a positive correlation with temperature. Four thermodynamic models including the modified Apelblat equation, λh equation, van’t Hoff equation, and the NRTL model were used to correlate the solubility data and further evaluated by ARD. Results show that all four models give good correlation. Additionally, the mixing thermodynamic properties of 2,2′-bis­(2-hydroxyethoxy)-1,1′-binaphthalene form B were analyzed based on the NRTL model. Results indicate that the mixing processes of 2,2′-bis­(2-hydroxyethoxy)-1,1′-binaphthalene are spontaneous and entropy-driven. The effects of solvent properties on solubility were discussed from the aspects of polarity, hydrogen bond, cohesive energy density, and steric hindrance. Results show that polarity and steric hindrance of the selected solvents greatly affect the solubility of 2,2’-bis­(2-hydroxyethoxy)-1,1′-binaphthalene form B.

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The poor water solubility of prednisolone (PD) can be improved by forming inclusion complexes with β-cyclodextrin (β-CD). Here, the PD/β-CD complex with a 1:2 molar ratio was successfully prepared by the saturated solution method, and its single-crystal structure was determined for the first time. The interactions between the host and guest molecules were investigated by quantum chemical methods. The thermodynamic phase diagram of PD/β-CD was established by using the static equilibrium method. The effects of the temperature and solvent composition on the preparation process of PD/β-CD were further studied. Molecular dynamics simulations were conducted to probe the formation mechanism of PD/β-CD, thereby verifying the phase region. In addition, hydrogen bonding facilitated the inclusion of the PD molecule within the CD dimer. van der Waals forces played a crucial role in the PD/β-CD formation. This study contributes to our better understanding of the structural features and formation mechanism of inclusion complexes and offers valuable insights into the industrial production of drug inclusion complexes.