Experimental and Theoretical Investigation of Triethylamine Hydrochloride Solubility in Acetonitrile–Dimethyl Carbonate Mixtures

IF 1.3 4区化学 Q4 CHEMISTRY, PHYSICAL

Journal of Solution Chemistry Pub Date : 2025-05-22 DOI:10.1007/s10953-025-01444-5

Junfeng Teng, Fang Zong, Lili Wang, Xiaoyan Sun, Shuguang Xiang

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引用次数: 0

Abstract

This study investigates the solubility of triethylamine hydrochloride (TEA·HCl) in acetonitrile (ACN) and dimethyl carbonate (DMC) mixtures, crucial for optimizing TEA·HCl separation during vinylene carbonate (VC) synthesis. Solubility was measured experimentally at 0.1 MPa from 308.15 K to 343.15 K across ACN mass fractions (\({w}_{1}\)) from 0.1 to 1.0. Results reveal a positive correlation between TEA·HCl solubility, temperature, and \({w}_{1}\). The Jouyban–Acree, Van’t Hoff–Jouyban–Acree, and Apelblat–Jouyban–Acree models were employed to correlate the solubility data. While generally accurate (average ARD ≈ 8.3%), these models exhibited substantial errors at \({w}_{1}\) = 0.1 (ARD > 40%). Thermodynamic analysis revealed an endothermic, enthalpy-driven dissolution process. Density Functional Theory (DFT) calculations identified a sharp change in solvation free energy at \({w}_{1}\) = 0.1, correlating with the observed solubility deviations and model inaccuracies. This study provides essential solubility data and thermodynamic insights for enhancing TEA·HCl crystallization and separation during VC production, emphasizing the critical role of solvent composition.

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盐酸三乙胺在乙腈-碳酸二甲酯混合物中溶解度的实验与理论研究

本研究考察了盐酸三乙胺（TEA·HCl）在乙腈（ACN）和碳酸二甲酯（DMC）混合物中的溶解度，这对于优化碳酸乙烯（VC）合成过程中TEA·HCl的分离至关重要。在0.1 MPa下，从308.15 K到343.15 K，在0.1到1.0的ACN质量分数（\({w}_{1}\)）上测量溶解度。结果表明，TEA·HCl溶解度、温度与\({w}_{1}\)呈正相关。采用Jouyban-Acree、Van 't Hoff-Jouyban-Acree和Apelblat-Jouyban-Acree模型来关联溶解度数据。而一般准确（平均ARD≈8.3）%), these models exhibited substantial errors at \({w}_{1}\) = 0.1 (ARD > 40%). Thermodynamic analysis revealed an endothermic, enthalpy-driven dissolution process. Density Functional Theory (DFT) calculations identified a sharp change in solvation free energy at \({w}_{1}\) = 0.1, correlating with the observed solubility deviations and model inaccuracies. This study provides essential solubility data and thermodynamic insights for enhancing TEA·HCl crystallization and separation during VC production, emphasizing the critical role of solvent composition.

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来源期刊

Journal of Solution Chemistry 化学-物理化学

CiteScore

2.30

自引率

0.00%

发文量

审稿时长

3-8 weeks

期刊介绍： Journal of Solution Chemistry offers a forum for research on the physical chemistry of liquid solutions in such fields as physical chemistry, chemical physics, molecular biology, statistical mechanics, biochemistry, and biophysics. The emphasis is on papers in which the solvent plays a dominant rather than incidental role. Featured topics include experimental investigations of the dielectric, spectroscopic, thermodynamic, transport, or relaxation properties of both electrolytes and nonelectrolytes in liquid solutions.