Xiaoxi Guo , Yinglu Liu , Yuxuan Zhang , Yingqian Wang , Peng Liu , Qiuliang Liu , Hongyang Wu
{"title":"2,3,4-三甲氧基苯甲酸在278.15 K - 318.15 K 12种溶剂中的溶解度测量和热力学建模","authors":"Xiaoxi Guo , Yinglu Liu , Yuxuan Zhang , Yingqian Wang , Peng Liu , Qiuliang Liu , Hongyang Wu","doi":"10.1016/j.jct.2025.107562","DOIUrl":null,"url":null,"abstract":"<div><div>The thermodynamic parameters on corresponding solid-liquid equilibrium of 2,3,4-Trimethoxybenzoic acid (TMBA) in different solvents are essential for a preliminary study of pharmaceutical engineering and industrial applications. A mass method was used to correct the solid-liquid equilibrium of TMBA in 12 pure solvents (Water, Ethylene glycol, Isopropanol, n-Propanol, n-propyl acetate, Isopropyl acetate, n-Butyl acetate, Ethanol, Ethyl acetate, 2-Butoxy ethanol, 2-Methoxyethanol, Ethylene glycol ethyl ether) in the temperatures (from 278.15 to 318.15 K) under 0.1 MPa. For the temperature range investigation, the solubility of TMBA in the solvents increased with increasing temperature. The solubility of TMBA in Ethylene glycol ethyl ether is superior to other selected pure solvents. The Van't Hoff model, modified Apelblat model, Buchowski-Ksiazaczak λh model and Polynomial empirical model were adopted to describe and predict the change tendency of solubility. Computational results showed that the Van't Hoff model stood out to be more suitable with the higher applicability. And, the solvent effects on TMBA solubility were studied by the KAT-LSER model, which confirms that hydrogen bond donation (<em>α</em>) and temperature (1/<em>T</em>) dominate TMBA's solubility, while hydrogen bond acceptance (<em>β</em>) exhibits inhibition. In addition, the calculated thermodynamic parameters include Δ<sub>sol</sub><em>G</em>° (3.0994–17.8991 kJ mol<sup>−1</sup>), Δ<sub>sol</sub><em>H</em>° (15.6814–28.5220 kJ mol<sup>−1</sup>), and Δ<sub>sol</sub><em>S</em>° (35.6965–101.0757 J mol<sup>−1</sup> K<sup>−1</sup>), which indicated that in each studied solvents the dissolution of TMBA is endothermic, entropy increasing and entropy-drive process.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107562"},"PeriodicalIF":2.2000,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Solubility measurement and thermodynamic modeling of 2,3,4-trimethoxybenzoic acid in 12 solvents across a temperature range of 278.15 K–318.15 K\",\"authors\":\"Xiaoxi Guo , Yinglu Liu , Yuxuan Zhang , Yingqian Wang , Peng Liu , Qiuliang Liu , Hongyang Wu\",\"doi\":\"10.1016/j.jct.2025.107562\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The thermodynamic parameters on corresponding solid-liquid equilibrium of 2,3,4-Trimethoxybenzoic acid (TMBA) in different solvents are essential for a preliminary study of pharmaceutical engineering and industrial applications. A mass method was used to correct the solid-liquid equilibrium of TMBA in 12 pure solvents (Water, Ethylene glycol, Isopropanol, n-Propanol, n-propyl acetate, Isopropyl acetate, n-Butyl acetate, Ethanol, Ethyl acetate, 2-Butoxy ethanol, 2-Methoxyethanol, Ethylene glycol ethyl ether) in the temperatures (from 278.15 to 318.15 K) under 0.1 MPa. For the temperature range investigation, the solubility of TMBA in the solvents increased with increasing temperature. The solubility of TMBA in Ethylene glycol ethyl ether is superior to other selected pure solvents. The Van't Hoff model, modified Apelblat model, Buchowski-Ksiazaczak λh model and Polynomial empirical model were adopted to describe and predict the change tendency of solubility. Computational results showed that the Van't Hoff model stood out to be more suitable with the higher applicability. And, the solvent effects on TMBA solubility were studied by the KAT-LSER model, which confirms that hydrogen bond donation (<em>α</em>) and temperature (1/<em>T</em>) dominate TMBA's solubility, while hydrogen bond acceptance (<em>β</em>) exhibits inhibition. In addition, the calculated thermodynamic parameters include Δ<sub>sol</sub><em>G</em>° (3.0994–17.8991 kJ mol<sup>−1</sup>), Δ<sub>sol</sub><em>H</em>° (15.6814–28.5220 kJ mol<sup>−1</sup>), and Δ<sub>sol</sub><em>S</em>° (35.6965–101.0757 J mol<sup>−1</sup> K<sup>−1</sup>), which indicated that in each studied solvents the dissolution of TMBA is endothermic, entropy increasing and entropy-drive process.</div></div>\",\"PeriodicalId\":54867,\"journal\":{\"name\":\"Journal of Chemical Thermodynamics\",\"volume\":\"212 \",\"pages\":\"Article 107562\"},\"PeriodicalIF\":2.2000,\"publicationDate\":\"2025-08-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Thermodynamics\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0021961425001168\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Thermodynamics","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0021961425001168","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Solubility measurement and thermodynamic modeling of 2,3,4-trimethoxybenzoic acid in 12 solvents across a temperature range of 278.15 K–318.15 K
The thermodynamic parameters on corresponding solid-liquid equilibrium of 2,3,4-Trimethoxybenzoic acid (TMBA) in different solvents are essential for a preliminary study of pharmaceutical engineering and industrial applications. A mass method was used to correct the solid-liquid equilibrium of TMBA in 12 pure solvents (Water, Ethylene glycol, Isopropanol, n-Propanol, n-propyl acetate, Isopropyl acetate, n-Butyl acetate, Ethanol, Ethyl acetate, 2-Butoxy ethanol, 2-Methoxyethanol, Ethylene glycol ethyl ether) in the temperatures (from 278.15 to 318.15 K) under 0.1 MPa. For the temperature range investigation, the solubility of TMBA in the solvents increased with increasing temperature. The solubility of TMBA in Ethylene glycol ethyl ether is superior to other selected pure solvents. The Van't Hoff model, modified Apelblat model, Buchowski-Ksiazaczak λh model and Polynomial empirical model were adopted to describe and predict the change tendency of solubility. Computational results showed that the Van't Hoff model stood out to be more suitable with the higher applicability. And, the solvent effects on TMBA solubility were studied by the KAT-LSER model, which confirms that hydrogen bond donation (α) and temperature (1/T) dominate TMBA's solubility, while hydrogen bond acceptance (β) exhibits inhibition. In addition, the calculated thermodynamic parameters include ΔsolG° (3.0994–17.8991 kJ mol−1), ΔsolH° (15.6814–28.5220 kJ mol−1), and ΔsolS° (35.6965–101.0757 J mol−1 K−1), which indicated that in each studied solvents the dissolution of TMBA is endothermic, entropy increasing and entropy-drive process.
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