Insight into the Dissolution Behavior of Benzimidazole in 19 Monosolvents: Solubility, Characterization, Determination, Analysis, and Model Correlation

IF 2 3区工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical & Engineering Data Pub Date : 2025-02-06 DOI:10.1021/acs.jced.4c0045010.1021/acs.jced.4c00450

Min Ding, Long Zhao, Xin Xing, Junjie Li, Yusheng Xiao, Peng Wang* and Bingbing Li*,

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引用次数: 0

Abstract

Benzimidazole has many biological activities and is widely used in the pharmaceutical and chemical industries. Under the conditions of P = 101.2 kPa and T = 273.15–323.15 K, the solubility of benzimidazole in 19 monosolvents was determined using the static gravimetric method. The solubility was positively correlated with temperature and varied among solvents, with n-pentanol having the highest value. Four models (modified Apelblat, NRTL, UNIQUAC, and Margules) were used to correlate the solubility data, with the modified Apelblat model having the best fitting effect. Then, the thermodynamic properties of the mixing process were estimated by the NRTL model. In addition, the internal interactions of benzimidazole were analyzed using molecular electrostatic potentials (MEPs) and Hirshfeld surface (HS), revealing a strong solvent-benzimidazole hydrogen-bonding tendency. Furthermore, Hansen solubility parameters (HSPs), interaction region indicator (IRI), and interaction energy were used to evaluate benzimidazole’s solubility in 19 monosolvents. Results show that the main factors influencing the solubility behavior include solvent polarity (E_T(30)) and HSPs. These experimental results can be used for the purification, crystallization, and industrial applications of benzimidazole as well as similar substances.

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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.