Solubility of Bis(salicylidene)-trans-1,2-cyclo-hexanediamine: Determination, Modeling, and Simulation Study

IF 2 3区工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Chemical & Engineering Data Pub Date : 2024-10-12 DOI:10.1021/acs.jced.4c0038410.1021/acs.jced.4c00384

Congjian Ni, Xiaoli Ma*, Ziyuan Pang and Zhi Yang*,

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Abstract

The solubility of bis(salicylidene)-trans-1,2-cyclohexanediamine (compound 1) in 12 pure solvents was determined by gravimetric analysis in the temperature range of 273.15 to 313.15 K. ¹H NMR, ¹³C NMR, and high-resolution mass spectrometry characterized the structure of compound 1. The melting point and fusion enthalpy of compound 1 were obtained by TG-DSC. The molecular electrostatic potential quantified the electrostatic potential energy of the surface. The intermolecular interaction of compound 1 was described by Hirshfeld surface analysis. The order of solubility was tetrahydrofuran > dichloromethane > 1,2-dichloroethane > toluene > acetone > ethyl acetate > methyl acetate > acetonitrile > 1-propanol > ethanol > n-hexane > methanol. The KAT-LSER model demonstrated the influence of various factors between solvents and the solute on the solubility. Moreover, seven thermodynamic models were used to correlate the solubility data. The NRTL model was determined to be the most appropriate by comparing the average relative deviation and the root mean squared deviation. The findings of this study substantially support the isolation and crystallization of such compounds.

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双（水杨醛）-反式-1,2-环己二胺的溶解度：测定、建模和模拟研究

在 273.15 至 313.15 K 的温度范围内，通过重量分析法测定了双(水杨醛基)-反式-1,2-环己二胺（化合物 1）在 12 种纯溶剂中的溶解度；通过 1H NMR、13C NMR 和高分辨率质谱鉴定了化合物 1 的结构；通过 TG-DSC 获得了化合物 1 的熔点和熔焓。分子静电位量化了表面的静电位能。通过 Hirshfeld 表面分析描述了化合物 1 的分子间相互作用。溶解顺序为四氢呋喃；二氯甲烷；1,2-二氯乙烷；甲苯；丙酮；乙酸乙酯；乙酸甲酯；乙腈；1-丙醇；乙醇；正己烷；甲醇。KAT-LSER 模型证明了溶剂和溶质之间的各种因素对溶解度的影响。此外，还使用了七个热力学模型来关联溶解度数据。通过比较平均相对偏差和均方根偏差，确定 NRTL 模型最为合适。这项研究的结果极大地支持了此类化合物的分离和结晶。

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来源期刊

Journal of Chemical & Engineering Data 工程技术-工程：化工

CiteScore

5.20

自引率

19.20%

发文量

324

审稿时长

2.2 months

期刊介绍： The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.

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