Solvent effects, solvation, and thermodynamic properties of isoniazid in alcohol-water solutions at various temperatures

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society Pub Date : 2025-09-01 DOI:10.1016/j.jics.2025.102086

Adel Noubigh , Abdalazeem A. Omar , Manef Abderrabba

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Abstract

The KAT-LSER model and inverse Kirkwood-Buff integrals (IKBI) were used to analyze isoniazid (INH) solubility in methanol (MeOH), ethanol (EtOH), and 2-propanol (2-PrOH) mixtures with water. Solvent polarity, cavity term, and hydrogen bond basicity significantly influenced solubility. Preferential solvation parameters (

{δ x}_{1, INH}

) varied with alcohol content, showing positive values in water-rich blends and negative values otherwise. However, |δx_1,INH| was less than 1 × 10⁻², limiting the application of preferential solvation theory. INH was preferentially solvated by water in mixtures with sufficient alcohol content. Thermodynamic analysis, including enthalpy, Gibbs free energy, and entropy, revealed enthalpy-driven mechanisms governing INH solubility. This study elucidates INH solubility behavior, crucial for pharmaceutical and personal care applications.

Abstract Image

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不同温度下异烟肼在酒精-水溶液中的溶剂效应、溶剂化和热力学性质

利用KAT-LSER模型和逆Kirkwood-Buff积分（IKBI）分析了异烟肼（INH）在甲醇（MeOH）、乙醇（EtOH）和2-丙醇（2-PrOH）水溶液中的溶解度。溶剂极性、空腔期和氢键碱度显著影响溶解度。优选溶剂化参数（δx1，INH）随醇含量的变化而变化，在富水混合物中为正值，反之为负值。而|δx1，INH|均小于1 × 10−2，限制了优先溶剂化理论的应用。在酒精含量足够的混合物中，INH优先被水溶解。热力学分析，包括焓、吉布斯自由能和熵，揭示了控制INH溶解度的焓驱动机制。这项研究阐明了INH的溶解度行为，对制药和个人护理应用至关重要。

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来源期刊

Journal of the Indian Chemical Society 化学-化学综合

CiteScore

3.50

自引率

7.70%

发文量

492

审稿时长

3-8 weeks

期刊介绍： The Journal of the Indian Chemical Society publishes original, fundamental, theorical, experimental research work of highest quality in all areas of chemistry, biochemistry, medicinal chemistry, electrochemistry, agrochemistry, chemical engineering and technology, food chemistry, environmental chemistry, etc.