Measurement and correlation of solubility data for disulfiram in pure and binary solvents systems from 273.15 K to 318.15 K

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Liquids Pub Date : 2024-11-15 DOI:10.1016/j.molliq.2024.126513

Huijin Xu , Lingling Bai , Jiyuan Yang , Wenge Yang , Yonghong Hu

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Abstract

The solubility of Disulfiram (DSF) was investigated in ten pure solvents and three binary solvent systems over a temperature range of 273.15 to 318.15 K using a static equilibrium technique. DSC and XRD were used to detect the melting point and stability of DSF in this study. The experimental results revealed a clear trend: DSF shows increased solubility with higher temperatures. Of all the solvents tested, dichloromethane exhibited the greatest solubility for DSF. The solubility of DSF in pure solvents can be arranged in the following sequence: dichloromethane > tetrahydrofuran > acetonitrile > ethyl acetate > n-Butanol > n-propanol > isobutanol > ethanol > methanol > isopropanol. Moreover, at constant temperature, the solubility of DSF increases as the proportion of the positive solvent in the mixed solvent system rises. Specifically, in the mixed solvent system, acetonitrile + isopropanol, DSF has the highest solubility when the mole fraction of the positive solvent approaches 0.8. Further investigation reveals that solvent polarity has a substantial influence on the dissolution process of DSF. Additionally, connections between solute and solvent molecules, and among solvent molecules were examined using the KAT–LSER model. Six thermodynamic models (Modified Apelblat model, Yaws model, λh model, CNIBS/R–K model, Jouyban–Acree model, and SUN model) were employed to fit the experimental data of DSF. The relative average deviation (RAD) and root-mean-square deviation (RMSD) were computed to evaluate the correlation of the results. The Yaws model and the CNIBS/R-K model demonstrate the most optimal fitting effect. This study provides fundamental data for the extraction, separation, refinement, crystallization, and prescription design of DSF. It offers significant guidance for the further expansion of industrial production, process improvement, and practical application.

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双硫仑在开氏 273.15 度至开氏 318.15 度纯溶剂和二元溶剂体系中的溶解度数据测量和相关性分析

采用静态平衡技术研究了双硫仑（DSF）在十种纯溶剂和三种二元溶剂体系中的溶解度，温度范围为 273.15 至 318.15 K。在这项研究中，使用了 DSC 和 XRD 来检测 DSF 的熔点和稳定性。实验结果显示了一个明显的趋势：温度越高，DSF 的溶解度越大。在所有测试溶剂中，二氯甲烷对 DSF 的溶解度最大。DSF 在纯溶剂中的溶解度可按以下顺序排列：二氯甲烷；四氢呋喃；乙腈；乙酸乙酯；正丁醇；正丙醇；异丁醇；乙醇；甲醇；异丙醇。此外，在恒温条件下，DSF 的溶解度随着混合溶剂体系中正溶剂比例的增加而增加。具体来说，在乙腈+异丙醇混合溶剂体系中，当正极溶剂的摩尔分数接近 0.8 时，DSF 的溶解度最高。进一步研究发现，溶剂极性对 DSF 的溶解过程有很大影响。此外，还使用 KAT-LSER 模型研究了溶质分子和溶剂分子之间以及溶剂分子之间的联系。采用了六种热力学模型（修正的 Apelblat 模型、Yaws 模型、λh 模型、CNIBS/R-K 模型、Jouyban-Acree 模型和 SUN 模型）来拟合 DSF 的实验数据。计算了相对平均偏差（RAD）和均方根偏差（RMSD），以评估结果的相关性。结果表明，Yaws 模型和 CNIBS/R-K 模型的拟合效果最佳。这项研究为 DSF 的提取、分离、精制、结晶和处方设计提供了基础数据。它为进一步扩大工业生产、改进工艺和实际应用提供了重要指导。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.

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