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

IF 1.3 4区化学 Q4 CHEMISTRY, PHYSICAL

Journal of Solution Chemistry Pub Date : 2026-08-04 DOI:10.1007/s10953-026-01643-8

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

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Abstract

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.

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溶剂对双氯芬酸固液平衡的影响

用重量法测定了双氯芬酸（DIC）在288.15 ~ 328.15 K范围内12种有机溶剂（甲醇、乙醇、1-丙醇、2-丙醇、1-丁醇、异丁醇、乙腈、乙酸乙酯、乙酸异丙酯、甲苯、正己烷、环己烷）中的溶解度。在每一种被检测的溶剂中，测量表明溶解度随着温度的升高而增加。根据Hirshfeld表面分析，H⋯H和C⋯H接触是晶格的主要贡献者。此外，将溶解度数据拟合到Apelblat模型、λh模型、van 't Hoff模型和Pakkhesal模型中。与Apelblat模型的平均相对偏差为2.05%，表明Apelblat模型具有较好的预测能力。通过模拟分析了溶媒相互作用能对DIC溶解度的影响。此外，溶剂性质对溶解度的影响分析表明，氢键受体倾向是决定溶解度行为的主要因素。

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来源期刊

Journal of Solution Chemistry 化学-物理化学

CiteScore

2.30

自引率

0.00%

发文量

审稿时长

3-8 weeks

期刊介绍： Journal of Solution Chemistry offers a forum for research on the physical chemistry of liquid solutions in such fields as physical chemistry, chemical physics, molecular biology, statistical mechanics, biochemistry, and biophysics. The emphasis is on papers in which the solvent plays a dominant rather than incidental role. Featured topics include experimental investigations of the dielectric, spectroscopic, thermodynamic, transport, or relaxation properties of both electrolytes and nonelectrolytes in liquid solutions.