Solubility measurement, correlation, thermodynamic properties, and solvent effect of metronidazole in seven pure solvents and two binary solvent systems

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics Pub Date : 2024-12-13 DOI:10.1016/j.jct.2024.107430

Guobang Yu , Cuihong Chen , Yuze Xie, Wenyu Yuan, Yang Zhang, Jiajun Chen

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引用次数: 0

Abstract

Solubility and thermodynamic properties of metronidazole (MET) in different solvents are important for the separation and optimization of particle shape in crystallization processes. In this study, the solubility of MET in 7 mono-solvents (methanol, ethanol, i-propanol, n-butanol, ethyl acetate, chloroform, water) and 2 binary solvent systems (methanol + water, and ethanol + water) was determined by using gravimetric method within the temperature range from 293.15 to 327.35 K under atmospheric pressure. The sequence of mole fraction solubility of MET in the studied mono-solvent is methanol > n-butanol > ethanol > i-propanol > ethyl acetate > chloroform > water, and the solubility increases monotonically with increasing temperature. For 2 binary solvent systems, the solubilities increased with increasing temperature for fixed solvent compositions, but for situation of fixed temperature, and the solubilities would reach a maximum value for mole fraction of methanol in methanol + water is 0.6999 and for mole fraction of ethanol is 0.5994. The model calibration of the solubility data in 7 mono-solvents were investigated using the modified Apelblat equation, λh equation, non-random two-liquid (NRTL) model and Wilson model, and the solubility data of MET in methanol + water and ethanol + water were also modeled using van’t Hoff-Jouyban Acree model, modified Apelblat-Jouyban-Acree equation except for these five thermodynamic models used for 7 mono-solvents. The relative average deviations for the experimental solubility data and corresponding prediction values were calculated to report the accuracy of each model. The thermodynamics of mixing for the dissolution of MET were studied using the Wilson model, and the dissolution process was endothermic and entropy driven in 7 mono-solvents and 2 binary solvent systems studied. The difference in solubility of MET between mono-solvents was investigated using the Hansen Solubility Parameters (HSPs) method, it was found that MET is insoluble in water and soluble in alcohols based on the calculated Δδ_t values of solutes and solvents. The cohesive energy of the solvent was analyzed as the greatest influence on the solubility of MET using the calibrated model parameters of KAT-LSER model.

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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.