{"title":"1,3-二氨基胍单盐酸盐在273.15 ~ 323.15 K 12种单溶剂中的溶解度测定、Hansen溶解度参数、分子模拟和热力学性质","authors":"Xiangyu Sun, Hanbing Liang, Dongmei Zhang, Yimin Zhu, Bin Wang, Lingfeng Gao, Huaiqing Zhao, Gengxiu Zheng, Xia Jiang* and Guan Wang*, ","doi":"10.1021/acs.jced.5c0001810.1021/acs.jced.5c00018","DOIUrl":null,"url":null,"abstract":"<p >The solubility of 1,3-diaminoguanidine monohydrochloride (DAMG) was determined in 12 monosolvent systems, including water, methanol, ethanol, <i>n</i>-propanol, <i>n</i>-butanol, isopropanol, isobutanol, tetrahydrofuran (THF), ethyl acetate, acetonitrile, hexane, and heptane using a gravimetric method within the temperature range of 273.15–323.15 K under 101.3 kPa. DAMG exhibited the highest solubility in water followed by methanol and ethanol, which were significantly higher than other selected solvents, and the solubility of DAMG increases with temperature rises in all selected solvent systems. The obtained solubility data were correlated with modified Apelblat model, Van’t Hoff model, λ<i>h</i> equation, and Wilson model, and the Van’t Hoff model and the λ<i>h</i> equation show the excellent fitting performance. The Hansen solubility parameter (HSP) analysis revealed that van der Waals forces mainly affected the dissolution behavior of DAMG, while polarity had a significant effect on it. In addition, the intermolecular energies calculated by the molecular dynamics simulation (MD) and the radial distribution functions (RDF) derived from the MD trajectories support this conclusion. Moreover, the thermodynamic properties were evaluated using Van’t Hoff model, which indicated that the mixing process was mainly driven by enthalpy.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 4","pages":"1769–1781 1769–1781"},"PeriodicalIF":2.0000,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Solubility Determination, Hansen Solubility Parameter, Molecular Simulation, and Thermodynamic Properties of 1,3-Diaminoguanidine Monohydrochloride in 12 Monosolvents from 273.15 to 323.15 K\",\"authors\":\"Xiangyu Sun, Hanbing Liang, Dongmei Zhang, Yimin Zhu, Bin Wang, Lingfeng Gao, Huaiqing Zhao, Gengxiu Zheng, Xia Jiang* and Guan Wang*, \",\"doi\":\"10.1021/acs.jced.5c0001810.1021/acs.jced.5c00018\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >The solubility of 1,3-diaminoguanidine monohydrochloride (DAMG) was determined in 12 monosolvent systems, including water, methanol, ethanol, <i>n</i>-propanol, <i>n</i>-butanol, isopropanol, isobutanol, tetrahydrofuran (THF), ethyl acetate, acetonitrile, hexane, and heptane using a gravimetric method within the temperature range of 273.15–323.15 K under 101.3 kPa. DAMG exhibited the highest solubility in water followed by methanol and ethanol, which were significantly higher than other selected solvents, and the solubility of DAMG increases with temperature rises in all selected solvent systems. The obtained solubility data were correlated with modified Apelblat model, Van’t Hoff model, λ<i>h</i> equation, and Wilson model, and the Van’t Hoff model and the λ<i>h</i> equation show the excellent fitting performance. The Hansen solubility parameter (HSP) analysis revealed that van der Waals forces mainly affected the dissolution behavior of DAMG, while polarity had a significant effect on it. In addition, the intermolecular energies calculated by the molecular dynamics simulation (MD) and the radial distribution functions (RDF) derived from the MD trajectories support this conclusion. Moreover, the thermodynamic properties were evaluated using Van’t Hoff model, which indicated that the mixing process was mainly driven by enthalpy.</p>\",\"PeriodicalId\":42,\"journal\":{\"name\":\"Journal of Chemical & Engineering Data\",\"volume\":\"70 4\",\"pages\":\"1769–1781 1769–1781\"},\"PeriodicalIF\":2.0000,\"publicationDate\":\"2025-03-25\",\"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.5c00018\",\"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.5c00018","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}
Solubility Determination, Hansen Solubility Parameter, Molecular Simulation, and Thermodynamic Properties of 1,3-Diaminoguanidine Monohydrochloride in 12 Monosolvents from 273.15 to 323.15 K
The solubility of 1,3-diaminoguanidine monohydrochloride (DAMG) was determined in 12 monosolvent systems, including water, methanol, ethanol, n-propanol, n-butanol, isopropanol, isobutanol, tetrahydrofuran (THF), ethyl acetate, acetonitrile, hexane, and heptane using a gravimetric method within the temperature range of 273.15–323.15 K under 101.3 kPa. DAMG exhibited the highest solubility in water followed by methanol and ethanol, which were significantly higher than other selected solvents, and the solubility of DAMG increases with temperature rises in all selected solvent systems. The obtained solubility data were correlated with modified Apelblat model, Van’t Hoff model, λh equation, and Wilson model, and the Van’t Hoff model and the λh equation show the excellent fitting performance. The Hansen solubility parameter (HSP) analysis revealed that van der Waals forces mainly affected the dissolution behavior of DAMG, while polarity had a significant effect on it. In addition, the intermolecular energies calculated by the molecular dynamics simulation (MD) and the radial distribution functions (RDF) derived from the MD trajectories support this conclusion. Moreover, the thermodynamic properties were evaluated using Van’t Hoff model, which indicated that the mixing process was mainly driven by enthalpy.
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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