JOURNAL OF CHEMICAL THERMODYNAMICS
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2022
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IF 3.269
Di Fan,Zidan Cao,Yu Li,Tao Li,Baozeng Ren
The mole fraction solubility data of flavoxate hydrochloride in twelve experimentally selected solvents were measured at atmospheric pressure by the laser monitoring method. The experimental temperature range was 278.15 to 328.15 K. The solubility of flavoxate hydrochloride showed a nonlinear increase with temperature increase. At a fixed experimental temperature, the order of solubility is: ethylene glycol > methanol > 2-methoxyethanol ≈ dimethyl sulfoxide > N -Methyl-2-pyrrolidone > water > 2-propoxyethanol > 2-ethoxyethanol > ethanol > n -butanol > n -propanol > acetonitrile. Also, solubility data were correlated by two semi-empirical models and three activity coefficient models. From the average relative deviation and root mean square deviation data of the five models, it can be seen that the Modified Apelblat model has the best correlation. Furthermore, in this work, the effect of solvent on the solubility of flavoxate hydrochloride was analyzed using the KAT-LSER model. Furthermore, the thermodynamic parameters (Δ dis G 0 , Δ dis H 0 , Δ dis S 0 ) of the dissolution process of flavoxate hydrochloride were calculated by the Van’t Hoff model. The data indicate that the dissolution process of flavonoid hydrochloride in twelve experimentally selected solvents is endothermic and entropy-driven.
研究领域:
药物化学
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物理化学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2020
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IF 2.888
Jiao Sha,Zidan Cao,Zibo Huang,Yi Gong,Yameng Wan,Renren Sun,Haixia He,Gaoliang Jiang,Yu Li,Tao Li,Baozeng Ren
The equilibrium solubility and thermodynamic properties of busulfan in fifteen organic single solvents were reported. Solubility determinations were performed through the laser monitoring method at T = (278.15–323.15) K (except DMSO at 298.15–323.15 K) and p = 101.3 kPa. It can be found that the mole fraction solubility of busulfan increases apparently with the augmented experimental temperature. The solubility of busulfan in single solvents exhibits the following order from maximum to minimal at 303.15 K: NMP (4.870e−2) > DMSO (4.591e−2) > DMF (3.966e−2) > methyl acetate (4.502e−3) > 2-methoxyethanol (3.105e−3) > ethyl acetate (2.090e−3) > n-propyl acetate (1.367e−3) > 2-ethoxyethanol (1.280e−3) > n-butyl acetate (9.618e−4) > 2-propoxyethanol (6.930e−4) > 2-butoxyethanol (5.219 e−4) > methanol (3.787e−4) > ethanol (1.423e−4) > n-propanol (6.680e−5) > n-butanol (6.350e−5). The maximum value in busulfan solubility profile is related to DMSO at 323.15 K ( x 1 = 1.035 e−1) and the minimum one is obtained for n-butanol (6.800e−6, T = 278.15 K). The results of using KAT-LSER model to study the solvent effect of busulfan solubility in fifteen single solvents show that solute-solvent interactions are principally attributed to the dipolarity/polarizability interaction and the hydrogen bonding basicity. And then, the determined solubility values of busulfan have been fitted to five widely used thermodynamic models, namely, λh, modified Apleblat, NRTL, NRTL-SAC and UNIQUAC models. The calculated results via the five models were all consistent with the solubility values, indicating that all models could provide high fitting accuracy. Moreover, according to the results of apparent thermodynamic properties calculated by Van’t Hoff equation, it can be stated that the dissolution process of busulfan in all selected solvents is recorded as an endothermic, non-spontaneous process driven by entropy.
研究领域:
化学工程
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物理化学
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药学
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热力学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2021
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IF 2.694
Zhi Wang,Liang Yao,Ting Wang,Zilong Cui,Jingling Ye,Yonghong Hu
In this study, the data on solid–liquid equilibrium of 4-[2-(N-methylcarbamyl)-4-pyridyloxy]aniline were studied by the gravimetric method. The solubility of 4-[2-(N-methylcarbamyl)-4-pyridyloxy]aniline was measured in 10 pure solvents (ethyl acetate, tetrahydrofuran, acetonitrile, dichloromethane, acetone, methanol, acetylacetone, n-propanol, n-butanol, and water) and three binary solvent mixtures (water + tetrahydrofuran, acetone + n-butanol, and ethyl acetate + n-propanol) in the temperature range of 278.15 to 323.15 K under atmospheric pressure. The experimental results show that the solubility of 4-[2-(N-methylcarbamyl)-4-pyridyloxy]aniline in the abovementioned solvents increases with the increase of temperature. Among the 10 pure solvents, ethyl acetate has the highest solubility. The improved Apelblat model, Buchowski–Ksiazaczak λh model, Redlich–Kister (CNIBS/R-K) model, and Jouyban–Acree model are used for nonlinear fitting of experimental data, and the KAT-LSER model is also used to study the relationship between the solubility of 4-[2-(N-methylcarbamyl)-4-pyridyloxy]aniline in pure solvents and the interaction between solvent and solute molecules. The physical and chemical information of 4-[2-(N-methylcarbamyl)-4-pyridyloxy]aniline provided in this report may help its extraction/separation, recrystallization, purification, and formulation development.
研究领域:
物理化学
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热力学
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药学
✓ 已验证
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2020
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IF 5.065
Renren Sun,Yueru Wang,Haixia He,Yameng Wan,Liyuan Li,Jiao Sha,Gaoliang Jiang,Yu Li,Tao Li,Baozeng Ren
Solubility of melatonin in twelve mono-solvents including seven alcohols {methanol (MT), ethanol (ET), n -propanol ( n -PrA), n -butanol ( n -BT), i -butanol ( i -BT), n -pentanol ( n -PT) and n-hexanol ( n -HeA)} and five esters {methyl acetate (MeAC), ethyl acetate (EtAC), n -propyl acetate ( n -PrAC), n -butyl acetate ( n -BtAC) and n -pentyl acetate ( n -PtAC)} was determined by laser monitoring approach from 278.15 K to 323.15 K under 0.1 MPa. The experimental results indicate that the mole solubility of melatonin shows a positive relation with temperature variation. The solubility of melatonin in the twelve pure solvents at 298.15 K has order: MT (0.03570) > ET (0.02536) > n -PrA (0.01965) > n -BT (0.01524) > n -PT (0.01450) > i -BT (0.01267) > n -HeA (0.01136) > MeAC (0.008498) > EtAC (0.006587) > n -PrAC (0.004280) > n -BtAC (0.003410) > n -PtAC (0.02990). Moreover, the miscibility behavior of melatonin was further analyzed by the Hansen solubility parameter (HSP). The solvent effect of melatonin in tested pure solvents was investigated by using the KAT-LSER model. The four thermodynamic models including two-Suffix Margules, NRTL, NRTL-SAC and UNIQUAC models were applied to correlate the experimental solubility data of melatonin. Furthermore, the dissolution thermodynamic properties including the apparent standard dissolution enthalpy (Δ dis H o ), the apparent standard dissolution entropy (Δ dis S o ) and the apparent standard Gibbs energy change (Δ dis G o ) of melatonin in investigated solvents were calculated by van't Hoff equation.
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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材料科学
✓ 已验证
DOI
高影响因子
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