Solid-liquid equilibrium solubility, thermodynamic properties and molecular simulation of cis-5-norbornene-exo-2,3-dicarboxylic anhydride in thirteen pure solvents at various temperatures

Wan, Yameng; Zhang, Pengshuai; He, Hui; Sha, Jiao; Zhao, Rui; Li, Tao; Ren, Baozeng

doi:10.1016/j.jct.2019.105967

Cited by 8 publications

(2 citation statements)

References 31 publications

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“…Wilson , obtained the expression for local composition under certain assumptions and thus brought it into the G E expression of the Flory–Huggins solution theory, − which was used to derive the Wilson model . For the Wilson model, the computation of G E could be written as eq , …”

Section: Methodsmentioning

confidence: 99%

Exploring the Dissolution Behavior of m-Hydroxybenzoic Acid in 14 Pure Solvents Using Thermodynamic, Molecular Simulation and Hansen Solubility Parameters

Liu,

Yang,

Shi

et al. 2023

J. Chem. Eng. Data

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In this study, the solubility of m-hydroxybenzoic acid in 14 organic pure solvents (acetone, iso-propanol, ethanol, n-propanol, methanol, ethylene glycol, n-pentanol, n-butanol, methyl acetate, n-propyl acetate, ethyl acetate, butyl acetate, iso-propyl acetate, acetonitrile) at the pressure of 0.1 MPa (at T = 278.15–323.15 K) was studied by the static weight method. The order of solubility (molar fraction) of m-hydroxybenzoic acid in the 14 pure solvents at 278.15 K was acetone > iso-propanol > ethanol > n-propanol > methanol > ethylene glycol > n-pentanol > n-butanol > methyl acetate > n-propyl acetate > ethyl acetate > butyl acetate > iso-propyl acetate > acetonitrile. As the temperature improved, the solubility correspondingly increased. The m-hydroxybenzoic acid solubility data in pure solvents were connected using the modified Apelblat model, the λh model, the NRTL model, and the Wilson model, and the best-fit performance was obtained using a modified Apelblat model. Performance was obtained using a modified Apelblat model. Two molecular dynamics analysis methods, Hirshfeld surface analysis and molecular electrostatic potential surface (MEP) analysis, were used to determine the dissolution process of m-hydroxybenzoic acid crystals and the interaction sites with solvent molecules in solution. The Hansen solubility parameters (HSPs) were utilized to assess the solvent’s capability and to elucidate its ability to dissolve m-hydroxybenzoic acid.

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Section: Methodsmentioning

confidence: 99%

Exploring the Dissolution Behavior of m-Hydroxybenzoic Acid in 14 Pure Solvents Using Thermodynamic, Molecular Simulation and Hansen Solubility Parameters

Liu,

Yang,

Shi

et al. 2023

J. Chem. Eng. Data

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show abstract

“…The interaction force between the molecular pairs is different in the binary mixture, resulting in different types of molecules around the molecules, and thus the local composition is different. On the basis of this theory, for the Wilson model, the computation of G E could be written as in eq . − G E R T = − x 1 ⁡ ln false( x 1 + normalΛ 12 x 2 false) − x 2 ⁡ ln false( x 2 + normalΛ 21 x 1 false) …”

Section: Calculation Sectionmentioning

confidence: 99%

Solubility Behavior, Hansen Solubility Parameters, and Thermodynamic Modeling of 9-Phenylcarbazole in 12 Monosolvents from 283.15 to 323.15 K

Li,

Zhao,

Xing

et al. 2024

J. Chem. Eng. Data

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The mole fraction solubility of 9-phenylcarbazole in 12 pure solvents (isobutanol, sec-butanol, n-pentanol, isopentanol, ethyl lactate, dimethyl carbonate, methyl acetate, ethyl acetate, propyl acetate, isopropyl acetate, butyl acetate, and isobutyl acetate) was determined by the static gravimetric method at a temperature range of 283.15 to 323.15 K under a pressure of 101.2 kPa. The equilibrium solid phase of 9-phenylcarbazole in the solvent systems was characterized by powder X-ray diffraction analysis. The solubility in the 12 monosolvents was found to increase with absolute temperature. The maximum and minimum values were in isobutyl acetate and sec-butanol, respectively. The empirical solvent polarity parameters (E T (30)), cohesive energy density, and hydrogen bond donor/acceptor (HBD/HBA) tendencies were used to analyze the solubility behavior and solvent effects. The solubility data were fitted using the modified Apelblat model, Margules model, NRTL model, Wilson model, and UNIQUAC model, and at the same time, the model parameters and data deviation values were calculated. The results showed that the modified Apelblat model had better correlation results. Furthermore, mixing thermodynamic characteristics of 9-phenylcarbazole in selected solvents were calculated by the NRTL model, which revealed that the mixing process was spontaneous and entropy-driven. The solubility data could be used in the preparation and optimization of 9-phenylcarbazole crystallization processes.

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Solid-liquid equilibrium solubility, thermodynamic properties, and solvent effect of flavoxate hydrochloride in twelve pure solvents ranged from 278.15 K to 323.15 K

Fan

Cao

Liu

et al. 2023

The Journal of Chemical Thermodynamics

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Solid-liquid equilibrium solubility, thermodynamic properties and molecular simulation of cis-5-norbornene-exo-2,3-dicarboxylic anhydride in thirteen pure solvents at various temperatures

Cited by 8 publications

References 31 publications

Exploring the Dissolution Behavior of m-Hydroxybenzoic Acid in 14 Pure Solvents Using Thermodynamic, Molecular Simulation and Hansen Solubility Parameters

Exploring the Dissolution Behavior of m-Hydroxybenzoic Acid in 14 Pure Solvents Using Thermodynamic, Molecular Simulation and Hansen Solubility Parameters

Solubility Behavior, Hansen Solubility Parameters, and Thermodynamic Modeling of 9-Phenylcarbazole in 12 Monosolvents from 283.15 to 323.15 K

Solid-liquid equilibrium solubility, thermodynamic properties, and solvent effect of flavoxate hydrochloride in twelve pure solvents ranged from 278.15 K to 323.15 K

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