Jie Xue, Qi Zhao, Shichao Du, Hongcheng Li and Fumin Xue*,
{"title":"西格列汀在278.15 ~ 323.15 K 12种纯溶剂中溶解度的实验测定及相关性","authors":"Jie Xue, Qi Zhao, Shichao Du, Hongcheng Li and Fumin Xue*, ","doi":"10.1021/acs.jced.5c0010210.1021/acs.jced.5c00102","DOIUrl":null,"url":null,"abstract":"<p >The solubility of sitagliptin in the range of 278.15–323.15 K was studied by the gravimetric method. Twelve solvents including water, ethanol, n-propanol, i-propanol, n-butanol, i-butanol, s-butanol, i-pentanol, acetonitrile, tetrahydrofuran, methyl acetate, and ethyl acetate were involved. The experimental results demonstrated a positive temperature dependence of sitagliptin solubility across all investigated solvent systems. The solubility data in 12 pure solvents were systematically correlated using three thermodynamic models: the Yaws equation, the modified Apelblat equation, and the λ<i>h</i> equation. Comparative analysis of the average relative deviation and root-mean-square deviation values revealed that the modified Apelblat model provided the most accurate correlation with the experimental data. Furthermore, the solvent effects on sitagliptin solubility were quantitatively analyzed through the Kamlet–Taft linear solvation energy relationship model. These solubility results enable the systematic development and process optimization for sitagliptin crystallization.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 6","pages":"2549–2557 2549–2557"},"PeriodicalIF":2.1000,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Experimental Measurement and Correlation of Solubility of Sitagliptin in Twelve Pure Solvents from 278.15 to 323.15 K\",\"authors\":\"Jie Xue, Qi Zhao, Shichao Du, Hongcheng Li and Fumin Xue*, \",\"doi\":\"10.1021/acs.jced.5c0010210.1021/acs.jced.5c00102\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >The solubility of sitagliptin in the range of 278.15–323.15 K was studied by the gravimetric method. Twelve solvents including water, ethanol, n-propanol, i-propanol, n-butanol, i-butanol, s-butanol, i-pentanol, acetonitrile, tetrahydrofuran, methyl acetate, and ethyl acetate were involved. The experimental results demonstrated a positive temperature dependence of sitagliptin solubility across all investigated solvent systems. The solubility data in 12 pure solvents were systematically correlated using three thermodynamic models: the Yaws equation, the modified Apelblat equation, and the λ<i>h</i> equation. Comparative analysis of the average relative deviation and root-mean-square deviation values revealed that the modified Apelblat model provided the most accurate correlation with the experimental data. Furthermore, the solvent effects on sitagliptin solubility were quantitatively analyzed through the Kamlet–Taft linear solvation energy relationship model. These solubility results enable the systematic development and process optimization for sitagliptin crystallization.</p>\",\"PeriodicalId\":42,\"journal\":{\"name\":\"Journal of Chemical & Engineering Data\",\"volume\":\"70 6\",\"pages\":\"2549–2557 2549–2557\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2025-05-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical & Engineering Data\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jced.5c00102\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical & Engineering Data","FirstCategoryId":"1","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jced.5c00102","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Experimental Measurement and Correlation of Solubility of Sitagliptin in Twelve Pure Solvents from 278.15 to 323.15 K
The solubility of sitagliptin in the range of 278.15–323.15 K was studied by the gravimetric method. Twelve solvents including water, ethanol, n-propanol, i-propanol, n-butanol, i-butanol, s-butanol, i-pentanol, acetonitrile, tetrahydrofuran, methyl acetate, and ethyl acetate were involved. The experimental results demonstrated a positive temperature dependence of sitagliptin solubility across all investigated solvent systems. The solubility data in 12 pure solvents were systematically correlated using three thermodynamic models: the Yaws equation, the modified Apelblat equation, and the λh equation. Comparative analysis of the average relative deviation and root-mean-square deviation values revealed that the modified Apelblat model provided the most accurate correlation with the experimental data. Furthermore, the solvent effects on sitagliptin solubility were quantitatively analyzed through the Kamlet–Taft linear solvation energy relationship model. These solubility results enable the systematic development and process optimization for sitagliptin crystallization.
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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