دورية أكاديمية
Experimental Determination and Computational Prediction of Dehydroabietic Acid Solubility in (−)-α-Pinene + (−)-β-Caryophyllene + P-Cymene System
| العنوان: | Experimental Determination and Computational Prediction of Dehydroabietic Acid Solubility in (−)-α-Pinene + (−)-β-Caryophyllene + P-Cymene System |
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| المؤلفون: | Yanmin Qin, Xiaopeng Chen, Linlin Wang, Xiaojie Wei, Weijian Nong, Xuejuan Wei, Jiezhen Liang |
| المصدر: | Molecules, Vol 27, Iss 4, p 1220 (2022) |
| بيانات النشر: | MDPI AG, 2022. |
| سنة النشر: | 2022 |
| المجموعة: | LCC:Organic chemistry |
| مصطلحات موضوعية: | COSMO-RS, solubility, dehydroabietic acid, Organic chemistry, QD241-441 |
| الوصف: | The solubility of dehydroabietic acid in (−)-α-pinene, p-cymene, (−)-β-caryophyllene, (−)-α-pinene + p-cymene, (−)-β-caryophyllene + p-cymene and (−)-α-pinene + (−)-β-caryophyllene were determined using the laser monitoring method at atmospheric pressure. The solubility of dehydroabietic acid was positively correlated with temperature from 295.15 to 339.46 K. (−)-α-pinene, p-cymene, and (−)-β-caryophyllene were found to be suitable for the solubilization of dehydroabietic acid. In addition, the non-random two liquid (NRTL), universal quasi-chemical (UNIQUAC), modified Apelblat, modified Wilson, modified Wilson–van’t Hoff, and λh models were applied to correlate the determined solubility data. The modified Apelblat model gave the minor deviation for dehydroabietic acid in monosolvents, while the λh equation showed the best result in the binary solvents. A comparative analysis of compatibility between solutes and solvents was carried out using Hansen solubility parameters. The thermodynamic functions of ΔsolH0, ΔsolS0, ΔsolG0 were calculated according to the van’t Hoff equation, indicating that the dissolution was an entropy-driven heat absorption process. The Conductor-like Screening Model for Real Solvents (COSMO-RS) combined with an experimental value was applied to predict the reasonable solubility data of dehydroabietic acid in the selected solvents systems. The interaction energy of the dehydroabietic acid with the solvent was analyzed by COSMO-RS. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 27041220 1420-3049 |
| Relation: | https://www.mdpi.com/1420-3049/27/4/1220; https://doaj.org/toc/1420-3049 |
| DOI: | 10.3390/molecules27041220 |
| URL الوصول: | https://doaj.org/article/8da1aff05fda4daaab509181b49603a3 |
| رقم الأكسشن: | edsdoj.8da1aff05fda4daaab509181b49603a3 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 27041220 14203049 |
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| DOI: | 10.3390/molecules27041220 |