Solubility of L-Isoleucine in 12 Organic Solvents: Solvent Effects, Molecular Simulations, and Model Correlations

IF 2 3区工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical & Engineering Data Pub Date : 2025-01-01 DOI:10.1021/acs.jced.4c0045510.1021/acs.jced.4c00455

Jiaxin Wang, Yongjie Wang, Shujing Zhang, Peng Wang* and Xu Hou*,

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Abstract

The solubility of L-isoleucine (I form) in 12 neat solvents, including alcohols, was measured using the static gravimetric method from 283.15 to 323.15 K. The solubility order of L-isoleucine was ranked as ethyl acetate > methyl acetate > isopropanol > isobutanol > 1,4-dioxane > methanol > 2-butanone > ethanol > n-propanol > acetonitrile > n-butanol > acetone. The maximum solubility was found in methyl acetate at 323.15 K (5.451 × 10^–3), and the minimum was found in acetone at 283.15 K (0.121 × 10^–4). Hirshfeld surface (HS) analysis and molecular electrostatic potential surfaces (MEPs) were used to investigate the solubility of L-isoleucine in 12 monosolvents. IRI and interaction energy indicated that the solubility of L-isoleucine has a negative trend with the increase in the carbon chain length of the solvents. This research will provide basic data for the production of L-isoleucine in the pharmaceutical industry.

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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.