JOURNAL OF MOLECULAR LIQUIDS
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2019
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IF 4.561
Yameng Wan,Haixia He,Zibo Huang,Pengshuai Zhang,Jiao Sha,Tao Li,Baozeng Ren
In this work, solubility of 5-norbornene-2,3-dicarboximide (NODI) in three binary solvents (DMF + methanol, ethanol, ethyl acetate) was experimentally investigated by using laser monitoring technique at (278.15 to 323.15) K under 0.1 MPa. Solubility data of NODI increased as the temperature increased while reduced with the decreasing mass fraction of DMF. Hansen solubility parameter was employed to reveal the solubility behavior of NODI. Experimental solubility data was correlated by five thermodynamic models including NRTL, Wilson, uniquac, Margules and Jouyban-Acree-modified Apelblat (J-A-A) model. The Wilson, Margules, and uniquac model were more suitable to correlate NODI solubility than others. Besides, thermodynamic properties of mixing process (Δ mix G , Δ mix S , Δ mix H , H 1 E , ∞ , ln γ 1 and ln γ 1 ∞ ) were investigated based on solubility data and the Wilson equation. Mixing processes of NODI in three binary solvents were entropy-driven.
研究领域:
化学工程
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物理化学
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热力学
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DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2019
·
IF 4.561
Shanghong Zong,Bochen Pan,Leping Dang,Hongyuan Wei
In this work, pure form I and form II of furosemide-4,4′-bipyridine (FS-4BPY) 2:1 cocrystals were prepared. Both polymorphs were characterized by optical microscopy , powder X-ray diffraction, differential scanning calorimetry , thermogravimetric analysis , and Fourier transform infrared spectroscopy . The relative stability of the two forms was estimated from their solubility data in 2-propanol by the gravimetric method. Moreover, the thermodynamically stable form with lower solubility, form II, was further investigated in different pure and binary solvents from 293.15 K to 333.15 K under atmospheric pressure. In pure solvent system, the solubilities of forms II cocrystals increase with rising temperature and follow the order of acetone > ethanol > 1-propanol ≈ 1-butanol > 2-propanol > acetonitrile . In 2-propanol–water binary solvent system, the co-solvency phenomenon was observed and the maximum solubility of form II is higher than that in pure solvents. The experimental solubility data were correlated by the modified Apelblat model, the CNIBS/R–K model, the Jouyban–Acree model and the NRTL model, and all models give satisfactory correlations. Finally, the apparent dissolution thermodynamic properties, including the dissolution Gibbs energy , the dissolution enthalpy and the dissolution entropy, were calculated based on the NRTL model. The results indicate that the dissolution processes of form I and form II of FS-4BPY cocrystals in selected solvents are all spontaneous, endothermic, and entropy-driven.
研究领域:
药学
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物理化学
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热力学
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晶体学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2021
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IF 2.694
Xianzhao Shao,Yujia Zhang,Wei Wang,Junhai Liu,Zhizhou Li,Jianwei Ji,Xiaohui Ji
Solubility of 2,6-pyridinedicarboxylic acid (PDCA) in methanol, ethanol, n-propanol, isopropanol, tetrahydrofuran (THF), 1,4-dioxane, acetic acid, formic acid, acetonitrile, ethyl acetate, toluene, and in binary mixed solvents (methanol + THF) was determined by a static analytical method at 0.1 MPa and various temperatures. The PDCA solubility parameters were obtained using Scatchard–Hildebrand theory. The solubility of PDCA in mixtures containing different ratios of methanol and THF demonstrated a maximum-solubility effect. The Apelblat and the Buchowski–Ksiazaczak (λh) equations, as well as Wilson, nonrandom two-liquid (NRTL), and universal quasi-chemical models, were applied to process and fit the experimental data. All models reproduced the experimental data satisfactorily. The NRTL model provided the best correlation results for these systems, with the root-mean-square deviation below 1.39%. This work provides solubility data, solubility parameters, and thermodynamic modeling data of PDCA, which are important for industrial production and crystallization of PDCA.
研究领域:
化学工程
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物理化学
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材料科学
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DOI
高影响因子
JOURNAL OF SOLUTION CHEMISTRY
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2021
·Vol. 50
·期 4
·544-557
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IF 1.677
Dong Shihua,Jia Bing,Chen Xiubin,Jiang Xiaobo
For separation of the azeotropes of water + 2-methyl-3-buten-2-ol by liquid–liquid extraction, methyl tert-butyl ether or butyl acetate or 4-methyl-2-pentanone or 2-ethyl-1-hexanol was selected as the extraction solvent. The liquid–liquid equilibrium (LLE) data for water + 2-methyl-3-buten-2-ol + (methyl tert-butyl ether/butyl acetate/4-methyl-2-pentanone/2-ethyl-1-hexanol) ternary systems at 308.2 K under 101.3 kPa were determined. The distribution coefficient and the separation factor were calculated to evaluate the extraction ability of different solvents. The Othmer–Tobias, Bachman, and Hand equations were applied to verify the reliability of the experimental LLE data. Meanwhile, the experimental LLE data were successfully correlated by the NRTL and UNIQUAC models with the root-mean-square deviations (RMSD) were less than 0.42%.
研究领域:
化学工程
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热力学
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物理化学
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产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2021
·
IF 6.165
Xiaofang Niu,Han Liu,Su Xue,Jinli Zhang,Wei Li
The solubility data of flonicamid (FA) in twelve mono-solvents (methanol (MA), ethanol (EA), n-propanol (NPA), isopropanol (IPA), n-butanol (NBA), isobutanol (IBA), ethyl acetate (EAC), butyl acetate (BAC), acetone (AT), acetonitrile (AN), tetrahydrofuran (THF), 1,4-dioxane (DX)) and a binary solvent of EA + EAC were experimentally measured by using a gravimetric method under atmospheric pressure. The tested temperature range for the studied solvents was from 283.15 K to 323.15 K except of 288.15–323.15 K for DX. Powder X-ray diffraction (PXRD) was applied to evaluate the crystal form of FA, and no solvate or new form formation were observed during the whole experiment. The experimental results show that the rising temperature leads to the increase of the FA solubility in all the studied mono and mixed solvents at the tested ranges. For mono-solvents, the solubility of FA at 293.15 K increases in the order: IBA (0.002641) < IPA (0.004243) < NPA (0.004361) < NBA (0.004750) < BAC (0.006844) < EA (0.006864) < EAC (0.01342) < MA (0.01394) < DX (0.01747) < AN (0.02455) < THF (0.03433) < AT (0.04645). For EA + EAC mixed solvents, the solubility of FA increases and then decreases with the rising mole fraction of EAC. That means addition of EAC to EA can alter the FA solubility. Density functional theory (DFT) calculations were performed to analyze the interactive energy between FA and the solvent molecules. Furthermore, the Apelblat equation, van’t Hoff equation, λh equation are applied to correlate the experimental solubility data of FA in mono and mixed solvent systems, while NRTL model and Wilson model are selected for mono-solvents, CNIBS/R-K model and Jouyban-Acree model for mixed solvents. Correlated results demonstrate that the Apelblat model provides the best regression. In addition, the dissolution thermodynamic properties of FA in chosen solvents are analyzed by the van’t Hoff equation. It suggests that the dissolution processes of FA are non-spontaneous, endothermic and entropy increase in these studied systems.
研究领域:
化学
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物理化学
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热力学
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材料科学
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产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2019
·
IF 4.561
Yameng Wan,Haixia He,Pengshuai Zhang,Rui Zhao,Jiao Sha,Tao Li,Baozeng Ren
In this work, solubility of cis-5-norbornene-exo-2,3-dicarboxylic anhydride (himic anhydride) in binary solvents of (1,4-dioxane, DMF, NMP + ethanol) was experimentally determined by the gravimetric method ranged from 278.15 K to 323.15 K under 0.1 MPa. It was found that solubility of himic anhydride increased with elevating temperature while decreased as the mass fraction of ethanol increased. Solubility order of himic anhydride in three binary solvents was interpreted by comparing the interaction energy ( E inter ) between solute and binary solvents based on density function theory (DFT). Experimental solubility in binary solvents was correlated by the Two-Suffix Margules, NRTL, Wilson, uniquac and Jouyban-Acree-modified Apelblat (J-A-A) model. The Wilson, NRTL, uniquac and Two-Suffix Margules model are suitable to correlate the experimental solubility. Moreover, thermodynamic properties of dissolution process (Δ dis G , Δ dis S , Δ dis H , Δ mix G , Δ mix S , Δ mix H , H 1 E , ∞ , ln γ 1 and ln γ 1 ∞ ) were calculated by the Wilson equation. The dissolution process and mixing process of himic anhydride in selected binary solvents are entropy-positive.
研究领域:
化学工程
·
物理化学
·
热力学
✓ 已验证
产品关联
DOI
高影响因子
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