Min Ding, Long Zhao, Xin Xing, Junjie Li, Yusheng Xiao, Peng Wang* and Bingbing Li*,
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引用次数: 0
摘要
苯并咪唑具有多种生物活性，广泛应用于制药和化工行业。在P = 101.2 kPa, T = 273.15 ~ 323.15 K的条件下，用静态重量法测定了苯并咪唑在19种单溶剂中的溶解度。溶解度与温度呈正相关，不同溶剂的溶解度不同，以正戊醇的溶解度最高。采用修正Apelblat、NRTL、UNIQUAC和Margules四种模型对溶解度数据进行关联，其中修正Apelblat模型拟合效果最好。然后，利用NRTL模型对混合过程的热力学性质进行了估计。此外，利用分子静电势（MEPs）和Hirshfeld表面（HS）分析了苯并咪唑的内部相互作用，发现溶剂-苯并咪唑具有很强的氢键倾向。采用Hansen溶解度参数（HSPs）、相互作用区域指标（IRI）和相互作用能评价了苯并咪唑在19种单溶剂中的溶解度。结果表明，影响溶解度行为的主要因素是溶剂极性（ET(30)）和热敏感蛋白（HSPs）。这些实验结果可用于苯并咪唑及类似物质的提纯、结晶和工业应用。
Insight into the Dissolution Behavior of Benzimidazole in 19 Monosolvents: Solubility, Characterization, Determination, Analysis, and Model Correlation
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 (ET(30)) and HSPs. These experimental results can be used for the purification, crystallization, and industrial applications of benzimidazole as well as similar substances.
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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