JOURNAL OF MOLECULAR LIQUIDS
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2020
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IF 5.065
Haixia He,Yameng Wan,Jiao Sha,Renren Sun,Gaoliang Jiang,Yu Li,Tao Li,Baozeng Ren
This research was focusing on determining the solid-liquid equilibrium solubility of exo-3,6-epoxy-1,2,3,6-tetrahydrophthalic acid anhydride (exo-5,6-dehydronorcantharidin) in thirteen mono-solvents by using laser monitoring approach at diverse temperature and pressure “ p = 0.1 MPa”. The results showed that the solubility data of exo-5,6-dehydronorcantharidin in all solvents was positively correlated with experimental temperature. Besides, the mole-fraction solubility values of exo-5,6-dehydronorcantharidin in all considered solvents at “ T = 298.15 K” were found maximum in N -methyl-2-pyrrolidinone (0.184) followed by N , N -Dimethylformamide (0.150), acetone (0.0629), acetonitrile (0.0508), methyl acetate (0.0420), 1,4-dioxane (0.0342), ethyl acetate (0.0275), n -propyl acetate (0.0210), isopropyl acetate (0.0191), butyl acetate (0.0172), isobutyl acetate (0.0165), amyl acetate (0.0137) and isoamyl acetate (0.0129). The polarity and Hansen solubility parameter of studied solvents were employed to reveal the affinity and solubility order of exo-5,6-dehydronorcantharidin, and the results indicated that the miscibility between solute and solvent relied on comprehensive effects of multiple factors. Moreover, the obtained solubility data was correlated with Wilson, NRTL, UNIQUAC and NRTL-SAC model. The correlation results showed that the UNIQUAC model can provide the best fitting effect with lower values of average relative deviation (ARD) and root-mean square deviation (RMSD). Finally, thermodynamic mixing and dissolution properties of exo-5,6-dehydronorcantharidin in thirteen neat solvents were calculated based on UNIQUAC model as well as experimental values.
研究领域:
化学工程
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物理化学
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热力学
✓ 已验证
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2022
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IF 6.633
Yameng Wan,Haixia He,Pengshuai Zhang,Fanfan Li,Xiaoqiang Gao,Yanxun Li
Solubility behavior as a significant molecular property should be known in the field of crystal form screening, dosage form along with separation and purification in the pharmaceutical industry. In this research work, solubility data of 2-chloronicotinamide (2-CNA) in ten pure solvents including methanol (MeOH), ethanol (EtOH), ethylene glycol (EG), 2-methoxyethanol (EGME), 2-ethoxyethanol (EGEE), methyl acetate (MeAc), water, 1,4-dioxane (Diox), N,N-dimethylformamide (DMF) and N,N-dimethylacetamide (DMAC) within the range of 278.15/288.15 K to 323.15 K was experimentally determined by laser monitoring method at 0.1 MPa. Solubility of 2-CNA presented a positive correlation with temperature, and increased with incremental temperature. The result was indicative of a common tendency: DMAC > DMF > EGME > EGEE > EG > MeOH > Diox > EtOH > MeAc > water. The solvation free energy, molecular electrostatic potential surface (MEPS) and Hirshfeld surface were used to study the intermolecular interactions. Moreover, six mathematical models namely “Margules, UNIQUAC, NRTL, Wilson, NRTL-SAC and Jouyban model” were utilized to correlate solubility data of 2-CNA in mono-solvents. UNIQUAC model could provide maximum regression accuracy in correlation with solubility data among six models in terms of average relative deviation (ARD) and root mean square deviation (RMSD). Finally, thermodynamic parameters obtained from UNIQUAC equation indicated that all dissolution and mixing process were always entropy-increasing, endothermic and spontaneous.
研究领域:
药学化学
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物理化学
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分子模拟
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热力学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2021
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IF 6.165
Lei Yuan,Zidan Cao,Renren Sun,Haixia He,Yiming Ren,Huimin Niu,Tao Li,Baozeng Ren
A novel antiepileptic drug of topiramate (TPM) has remarkably boosted the human health to against epilepsy. Herein, the solubility of TPM was measured in fourteen mono-solvents through a method of laser monitoring at temperatures from 278.15 to 323.15 K in this work. Moreover, the electrostatic potential surfaces and quantum chemistry calculation at molecular level were applied to explain the solubility differences. The multiple factors such as the polarity of solvent, active sites interaction, the molecular size and free volume all affect the solubility of TPM. Not only the solubility data of TPM were obtained, but also the thermodynamic properties of TPM in various solvents were studied. The solid–liquid phase equilibrium solubility of TPM was regressed and corrected by five thermodynamic models including λ-h, NRTL, NRTL-SAC, UNIQUAC models and modified Apelblat equation, and the classical van't Hoff equation was employed to analyze the thermodynamic properties during the process of TPM dissolution. This research will provide basic data for the production of TPM in the pharmaceutical industry.
研究领域:
药物化学
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物理化学
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热力学
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分子模拟
✓ 已验证
产品关联
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
FLUID PHASE EQUILIBRIA
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2019
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IF 2.514
Yameng Wan,Haixia He,Pengshuai Zhang,Rui Zhao,Jiao Sha,Tao Li,Baozeng Ren
Mole-fraction solubility of 5-norbornene-2,3-dicarboximide (NODI) in eleven solvents including methanol (MtOH), ethanol (EtOH), 2-ethoxyethanol, methyl acetate (MAC), ethyl acetate (EAC), n-propyl acetate (NPAC), isopropyl acetate (IPAC), n-butyl acetate (NBAC), acetone (DMK), N,N-dimethylformamide (DMF) at (278.15–323.15) K and 1,4-dioxane at (288.15–323.15) K was experimentally measured by laser monitoring technique under 0.1 MPa. Solubility of NODI increased with the increasing temperature. Hansen Solubility Parameter was employed to explain the solubility behavior. The Kamlet-Taft parameters were calculated to investigate the solvent effect based on linear solvation energy relationships concept. Thermodynamic modeling including the Two-Suffix Margules model, Wilson model, NRTL model, NRTL-SAC model and UNIQUAC model were employed to correlate the experimental solubility. Wilson model and NRTL-SAC model were more suitable in correlation with solubility data. Furthermore, thermodynamic properties of mixing process (Δ mix G , Δ mix H , Δ mix S , ln γ 1 ∞ , H 1 E,∞ , ζ TS and ζ H ) were discussed based on Wilson equation.
研究领域:
化学工程
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物理化学
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热力学
✓ 已验证
DOI
高影响因子
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