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<p>The gravimetric method was employed to determine the solubility of diclofenac (DIC) in twelve organic solvents (methanol, ethanol, 1-propanol, 2-propanol, 1-butanol, isobutanol, acetonitrile, ethyl acetate, isopropyl acetate, toluene, n-hexane, cyclohexane) from 288.15 to 328.15 K. In every solvent examined, the measurements demonstrated that the solubility increased with rising temperature. According to Hirshfeld surface analysis, H⋯H and C⋯H contacts are the predominant contributors to the crystal lattice. In addition, the solubility data were fitted to the Apelblat model, λh model, van’t Hoff model, and Pakkhesal model. The average relative deviation is 2.05% with the Apelblat model, indicating it possesses superior capability relative to the alternative models. The impact of solute–solvent interaction energies on DIC solubility was analyzed by simulation. Furthermore, analysis of solvent property effects on solubility indicates that hydrogen bond acceptor propensity is the primary factor governing solubility behavior.</p>

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Uncovering the Effect of Solvents on Solid–Liquid Phase Equilibrium of Diclofenac

  • 期刊论文

  • 发表日期：

    2026年8月4日

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  • Xinhui Song,
  • Ying Yang,
  • Jiaxin Wang,
  • Hongmei Zhang,
  • Minna Liu,
  • Mingdong Zhou,
  • Yu Liu

摘要

The gravimetric method was employed to determine the solubility of diclofenac (DIC) in twelve organic solvents (methanol, ethanol, 1-propanol, 2-propanol, 1-butanol, isobutanol, acetonitrile, ethyl acetate, isopropyl acetate, toluene, n-hexane, cyclohexane) from 288.15 to 328.15 K. In every solvent examined, the measurements demonstrated that the solubility increased with rising temperature. According to Hirshfeld surface analysis, H⋯H and C⋯H contacts are the predominant contributors to the crystal lattice. In addition, the solubility data were fitted to the Apelblat model, λh model, van’t Hoff model, and Pakkhesal model. The average relative deviation is 2.05% with the Apelblat model, indicating it possesses superior capability relative to the alternative models. The impact of solute–solvent interaction energies on DIC solubility was analyzed by simulation. Furthermore, analysis of solvent property effects on solubility indicates that hydrogen bond acceptor propensity is the primary factor governing solubility behavior.