Thermodynamic data of dicloxacillin sodium in six pure solvents and three binary solvents
•Solid-liquid equilibrium solubility data for DIC in different solvent systems were determined.•The experimental solubility data were correlated by a combination of five thermodynamic models.•Interaction forces between pure solvents and DIC molecules were calculated by molecular simulation. Solubili...
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| Published in | Journal of molecular liquids Vol. 424; p. 127043 |
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| Main Authors | , , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
15.04.2025
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0167-7322 |
| DOI | 10.1016/j.molliq.2025.127043 |
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| Abstract | •Solid-liquid equilibrium solubility data for DIC in different solvent systems were determined.•The experimental solubility data were correlated by a combination of five thermodynamic models.•Interaction forces between pure solvents and DIC molecules were calculated by molecular simulation.
Solubility data of active pharmaceutical ingredients are critical in the development of the crystallization processes, and are also one of the important properties that could affect dissolution and absorption of drugs in vivo. Herein, the solubility of dicloxacillin sodium (DIC) in six pure solvents and three binary mixtures of solvents was measured by dynamic method in the temperature range of 288.15–318.15 K, and the experimental data were correlated using five different thermodynamic models. Moreover, the apparent thermodynamic properties were also explored, and the molecular simulation was applied to investigate the reasons for differences in solubility. It was found that the solubility of DIC can be influenced by both temperature and solvent composition, and it increases with increasing temperature, with the highest solubility observed in methanol, which is related to the solute–solvent interactions. The fitting results show strong consistency with the experimental data, reinforcing the robustness of these models. The apparent thermodynamic properties show that the dissolution process of DIC in the studied solvents is endothermic and entropic. |
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| AbstractList | •Solid-liquid equilibrium solubility data for DIC in different solvent systems were determined.•The experimental solubility data were correlated by a combination of five thermodynamic models.•Interaction forces between pure solvents and DIC molecules were calculated by molecular simulation.
Solubility data of active pharmaceutical ingredients are critical in the development of the crystallization processes, and are also one of the important properties that could affect dissolution and absorption of drugs in vivo. Herein, the solubility of dicloxacillin sodium (DIC) in six pure solvents and three binary mixtures of solvents was measured by dynamic method in the temperature range of 288.15–318.15 K, and the experimental data were correlated using five different thermodynamic models. Moreover, the apparent thermodynamic properties were also explored, and the molecular simulation was applied to investigate the reasons for differences in solubility. It was found that the solubility of DIC can be influenced by both temperature and solvent composition, and it increases with increasing temperature, with the highest solubility observed in methanol, which is related to the solute–solvent interactions. The fitting results show strong consistency with the experimental data, reinforcing the robustness of these models. The apparent thermodynamic properties show that the dissolution process of DIC in the studied solvents is endothermic and entropic. |
| ArticleNumber | 127043 |
| Author | Ma, Wenchan Zhang, Jiamin Wang, Ting Li, Xunhui Huang, Xuechuan Feng, Jin Wang, Na Li, Peizhou Hao, Hongxun |
| Author_xml | – sequence: 1 givenname: Xunhui surname: Li fullname: Li, Xunhui organization: National Engineering Research Center for Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China – sequence: 2 givenname: Xuechuan surname: Huang fullname: Huang, Xuechuan organization: Hebei Province Antibiotic Technology Innovation Center, Shijiazhuang 052160, China – sequence: 3 givenname: Peizhou surname: Li fullname: Li, Peizhou organization: College of Chemistry and Chemical Engineering, Hainan University, Haikou 570228, China – sequence: 4 givenname: Jin surname: Feng fullname: Feng, Jin organization: National Engineering Research Center for Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China – sequence: 5 givenname: Wenchan surname: Ma fullname: Ma, Wenchan organization: Hebei Province Antibiotic Technology Innovation Center, Shijiazhuang 052160, China – sequence: 6 givenname: Jiamin orcidid: 0009-0007-8702-5997 surname: Zhang fullname: Zhang, Jiamin organization: National Engineering Research Center for Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China – sequence: 7 givenname: Na orcidid: 0000-0002-6430-7082 surname: Wang fullname: Wang, Na email: wangna224@tju.edu.cn organization: National Engineering Research Center for Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China – sequence: 8 givenname: Ting orcidid: 0000-0001-8439-2774 surname: Wang fullname: Wang, Ting email: wang_ting@tju.edu.cn organization: National Engineering Research Center for Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China – sequence: 9 givenname: Hongxun surname: Hao fullname: Hao, Hongxun organization: National Engineering Research Center for Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China |
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| Keywords | Intermolecular interaction Dicloxacillin sodium Model correlation Dynamic method Solubility |
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| SubjectTerms | Dicloxacillin sodium Dynamic method Intermolecular interaction Model correlation Solubility |
| Title | Thermodynamic data of dicloxacillin sodium in six pure solvents and three binary solvents |
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