Solubility Determination and Model Evaluation of Triethylamine Hydrochloride in Three Binary Mixed Solvents

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-04-05 DOI:10.1007/s10953-024-01379-3

Zhe Zhang, Fang Zong, Junfeng Teng, Lili Wang, Xin Jin, Shuguang Xiang

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Abstract

In this study, the saturated solubility of triethylamine hydrochloride (TEA·HCl) was determined using the static method in binary mixed solvents ((1-Butanol, dimethyl sulfoxide (DMSO), 1-Octanol) + dimethyl carbonate (DMC)) at temperatures ranging from 298.15 to 333.15 K and ambient pressure (p = 0.1 MPa). Quantum chemistry calculations were performed to analyze the dissolution process among different solvents. Results showed that the obtained solubility data correlated well with five equations. Evaluation of solubility data was carried out by mean Average Relative Deviation (ARD) and Root-Mean-Square Deviation (RMSD). The findings indicated that the modified Apelblat model demonstrated the strongest correlation among the five models. The ARD and 10⁴RMSD were 1.39% and 2.61, respectively. Subsequently, the Gibbs energy, enthalpy, and entropy of TEA·HCl dissolved in each mixed solvent can be determined by applying van’t Hoff equations, revealing an endothermic and entropy-driven dissolution process. The experimental results indicated that the solubility of TEA·HCl in the selected binary solvents increased with the increasing temperature and decreased with the increasing molar fraction of DMC. The solubility sequence in various systems was explained in terms of the solvation free energy. The solubility values, model parameters, and thermodynamic properties of TEA·HCl in different mixed solvents can be obtained through experimentation, providing foundational support for its preparation, crystallization process, and further theoretical research.

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盐酸三乙胺在三种二元混合溶剂中的溶解度测定和模型评估

本研究采用静态法测定了盐酸三乙胺（TEA-HCl）在二元混合溶剂（（1-丁醇、二甲基亚砜（DMSO）、1-辛醇）+碳酸二甲酯（DMC））中的饱和溶解度，溶剂温度为 298.15 至 333.15 K，环境压力为（p = 0.1 MPa）。量子化学计算分析了不同溶剂之间的溶解过程。结果表明，所获得的溶解度数据与五个方程式有很好的相关性。通过平均相对偏差（ARD）和均方根偏差（RMSD）对溶解度数据进行了评估。研究结果表明，在五个模型中，改进的 Apelblat 模型的相关性最强。ARD 和 104 RMSD 分别为 1.39% 和 2.61。随后，应用范特霍夫方程可以确定三乙醇胺-氢氯酸溶解在每种混合溶剂中的吉布斯能、焓和熵，揭示了一个内热和熵驱动的溶解过程。实验结果表明，TEA-HCl 在所选的二元溶剂中的溶解度随着温度的升高而增加，随着 DMC 摩尔分数的增加而降低。不同体系中的溶解度顺序可以用溶解自由能来解释。通过实验可以获得三乙醇胺-HCl 在不同混合溶剂中的溶解度值、模型参数和热力学性质，为其制备、结晶过程和进一步的理论研究提供基础支持。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.