溶剂和温度对克里巴唑溶解度影响的研究

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics Pub Date : 2023-11-15 DOI:10.1016/j.jct.2023.107206

Wenxi Song , Na Wang , Mingzhe Tan , Meng Wang , Xin Huang , Ting Wang , Hongxun Hao

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引用次数: 0

摘要

目标化合物的热力学行为在结晶和纯化过程中起着重要的作用。本文用重量法测定了克里巴唑在9种纯溶剂(288.15 ~ 318.15 K)和水-乙醇混合溶液(278.15 ~ 313.15 K)中的溶解度。发现其溶解度与温度和乙醇含量呈正相关。采用3种著名的热力学模型(修正Apelblat方程、NRTL方程、λh方程)对实验数据进行关联，修正Apelblat方程具有较好的关联效果。同时，研究了克里巴唑在溶剂中的热力学性质，发现克里巴唑的溶解过程是自发的、吸热的、熵驱动的。利用Kamlet和Taft线性溶剂化能关系模型(KAT-LSER)和Hansen溶解度参数(HSPs)对溶剂效应进行了评价和讨论。溶剂-溶剂相互作用和非特异性双极性/极化相互作用对溶解度有很大影响。此外，通过分子模拟研究了分子表面特征和分子间相互作用，揭示了克里巴唑溶解度行为背后的分子机制。

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Investigation on the solvent and temperature effect of climbazole solubility

The thermodynamic behavior of objective compounds plays an important role in crystallization and purification. In this work, the solubility of climbazole in nine pure solvents at (288.15–318.15 K) and in a water–ethanol mixed solution at (278.15–313.15 K) was determined by a gravimetric method. It was found that the solubility is positively related to temperature and ethanol content. Three well-known thermodynamic models (modified Apelblat equation, NRTL equation, λh equation) were used to correlate the experimental data, and the modified Apelblat equation showed better correlation results. Meanwhile, the thermodynamic properties of climbazole in selected solvents were investigated, and it was found that the dissolution process of climbazole is spontaneous, endothermic and entropy driven. Furthermore, the solvent effect was evaluated and discussed by Kamlet and Taft linear solvation energy relationship model (KAT-LSER) and Hansen solubility parameters (HSPs). The solvent–solvent interactions and the nonspecific dipolarity/polarizability interactions have a great influence on solubility. Additionally, the molecular surface characteristics and intermolecular interactions were studied by molecular simulation to reveal the molecular mechanism behind the solubility behavior of climbazole.

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来源期刊

Journal of Chemical Thermodynamics 工程技术-热力学

CiteScore

5.60

自引率

15.40%

发文量

199

审稿时长

79 days

期刊介绍： The Journal of Chemical Thermodynamics exists primarily for dissemination of significant new knowledge in experimental equilibrium thermodynamics and transport properties of chemical systems. The defining attributes of The Journal are the quality and relevance of the papers published. The Journal publishes work relating to gases, liquids, solids, polymers, mixtures, solutions and interfaces. Studies on systems with variability, such as biological or bio-based materials, gas hydrates, among others, will also be considered provided these are well characterized and reproducible where possible. Experimental methods should be described in sufficient detail to allow critical assessment of the accuracy claimed. Authors are encouraged to provide physical or chemical interpretations of the results. Articles can contain modelling sections providing representations of data or molecular insights into the properties or transformations studied. Theoretical papers on chemical thermodynamics using molecular theory or modelling are also considered. The Journal welcomes review articles in the field of chemical thermodynamics but prospective authors should first consult one of the Editors concerning the suitability of the proposed review. Contributions of a routine nature or reporting on uncharacterised materials are not accepted.