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Thermodynamic Modeling and Solubility Parameter of 2,6-Pyridinedicarboxylic Acid in Selected Solvents at Different Temperatures
Journal of Chemical & Engineering Data ( IF 2.6 ) Pub Date : 2021-07-27 , DOI: 10.1021/acs.jced.1c00200
Xianzhao Shao 1 , Yujia Zhang 1 , Wei Wang 1 , Junhai Liu 1 , Zhizhou Li 1 , Jianwei Ji 1 , Xiaohui Ji 1
Affiliation  

Solubility of 2,6-pyridinedicarboxylic acid (PDCA) in methanol, ethanol, n-propanol, isopropanol, tetrahydrofuran (THF), 1,4-dioxane, acetic acid, formic acid, acetonitrile, ethyl acetate, toluene, and in binary mixed solvents (methanol + THF) was determined by a static analytical method at 0.1 MPa and various temperatures. The PDCA solubility parameters were obtained using Scatchard–Hildebrand theory. The solubility of PDCA in mixtures containing different ratios of methanol and THF demonstrated a maximum-solubility effect. The Apelblat and the Buchowski–Ksiazaczak (λh) equations, as well as Wilson, nonrandom two-liquid (NRTL), and universal quasi-chemical models, were applied to process and fit the experimental data. All models reproduced the experimental data satisfactorily. The NRTL model provided the best correlation results for these systems, with the root-mean-square deviation below 1.39%. This work provides solubility data, solubility parameters, and thermodynamic modeling data of PDCA, which are important for industrial production and crystallization of PDCA.

中文翻译:

2,6-吡啶二甲酸在不同温度下在选定溶剂中的热力学建模和溶解度参数

2,6-吡啶二甲酸 (PDCA) 在甲醇、乙醇、正丙醇、异丙醇、四氢呋喃 (THF)、1,4-二恶烷、乙酸、甲酸、乙腈、乙酸乙酯、甲苯和二元混合物中的溶解度溶剂(甲醇 + THF)通过静态分析方法在 0.1 MPa 和各种温度下测定。使用 Scatchard-Hildebrand 理论获得 PDCA 溶解度参数。PDCA 在含有不同比例甲醇和 THF 的混合物中的溶解度表现出最大溶解度效应。Apelblat 和 Buchowski-Ksiazaczak (λ h) 方程,以及威尔逊、非随机两液体 (NRTL) 和通用准化学模型,被应用于处理和拟合实验数据。所有模型都令人满意地再现了实验数据。NRTL 模型为这些系统提供了最好的相关结果,均方根偏差低于 1.39%。这项工作提供了 PDCA 的溶解度数据、溶解度参数和热力学建模数据,这些数据对 PDCA 的工业生产和结晶具有重要意义。
更新日期:2021-08-12
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