Solubility Measurement, Molecular Simulation, and Correlation of Glucono-δ-Lactone in Four Binary Solvents at 288.15–328.15 K

IF 2.4 3区工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical & Engineering Data Pub Date : 2026-10-08 Epub Date: 2026-09-22 DOI:10.1021/acs.jced.6c00367

Mei Ma, Yingchen Wang, Mingting Yuan, Yimin Jia, Yong Fu, Qiushuo Yu

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引用次数: 0

Abstract

The apparent mole fraction solubility of glucono-δ-lactone (GDL) was determined by a gravimetric method in four binary solvent systems: water + ethanol, water + i-propanol, water + n-propanol, and water + acetic acid. The experiments were carried out at atmospheric pressure over a temperature range from 288.15 K to 328.15 K. The results indicate that the solubility of GDL is positively correlated with temperature and with the mole fraction of water in the binary solvent systems. In addition, the structural characteristics of GDL molecules and intermolecular interactions were clarified by molecular electrostatic potential surface (MEPS) analysis and Hirshfeld surface (HS) analysis. For correlating the solubility data, the modified Apelblat equation, the van’t Hoff equation, and the λh equation were compared. Based on an evaluation using relative deviation (RD), average relative deviation (ARD), and root-mean-square deviation (RMSD), the modified Apelblat equation was identified as the most suitable correlation model. Finally, this study provides a mechanistic explanation for the creeping phenomenon observed during the experiments.

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葡萄糖-δ-内酯在4种二元溶剂中288.15-328.15 K溶解度测定、分子模拟及相关性研究

用重量法测定了葡萄糖-δ-内酯（GDL）在水+乙醇、水+ i-丙醇、水+正丙醇和水+乙酸四种二元溶剂体系中的表观摩尔分数溶解度。实验在大气压下进行，温度范围从288.15 K到328.15 K。结果表明，在二元溶剂体系中，GDL的溶解度与温度和水的摩尔分数呈正相关。此外，通过分子静电势表面（MEPS）分析和Hirshfeld表面（HS）分析，阐明了GDL分子的结构特征和分子间相互作用。比较了修正Apelblat方程、van 't Hoff方程和λh方程对溶解度的影响。通过相对偏差（RD）、平均相对偏差（ARD）和均方根偏差（RMSD）的评价，确定修正后的apelblat方程为最合适的相关模型。最后，本研究为实验中观察到的蠕变现象提供了机制解释。

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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.