Solid-liquid equilibrium behavior and thermodynamic analysis of p-aminobenzoic acid using experimental measurement and molecular dynamic simulation

Li, Zongqiu; Jia, Shengzhe; Gao, Ye; Wang, Mengwei; Hong, Wei; Gao, Zhenguo; Gong, Junbo

doi:10.1016/j.molliq.2020.114964

Cited by 31 publications

(9 citation statements)

References 40 publications

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“…The solubility of 4-MBA in 14 distinct solvents was ascertained through the application of the gravimetric method within the temperature spectrum of 283.15–328.15 K. − Approximately, 30 mL of the organic solvent was placed in a 50 mL conical flask. Subsequently, an excess of 4-MBA was introduced to ensure the avoidance of complete solid solute dissolution.…”

Section: Methodsmentioning

confidence: 99%

Solubility Determination and Data Correlation of 4-Methoxybenzoic Acid in 14 Pure Solvents at Temperatures from 283.15 to 328.15 K

Han,

Li,

Tao

et al. 2024

J. Chem. Eng. Data

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The solubility of 4-methoxybenzoic acid in 14 pure solvents (1-butanol, isobutanol, 2-butanol, 1-pentanol, ethylene glycol, ethyl formate, 1-propyl acetate, isopropyl acetate, n-butyl acetate, acetone, 2-butanone, cyclohexanone, toluene, and tetrahydrofuran) was determined through a gravimetric method at temperatures from 283.15 to 328.15 K. The experimental solubility showed an increasing trend with increasing temperature. Four thermodynamic models, including Modified Apelblat model, NRTL model, Van't Hoff model, and λh model, were selected to correlate the experimental solubility of 4-methoxybenzoic acid and further fit data. The results revealed that the calculated solubility from four models was in good correlation with the experimental data, with the Modified Apelblat equation providing the best fitting accuracy. Furthermore, the mixing thermodynamic properties of 4-methoxybenzoic acid in 14 pure solvents derived from the NRTL equation indicated that the mixing processes of 4-methoxybenzoic acid are spontaneous and entropy driven. In addition, the solvent properties were investigated to elucidate the solid−liquid equilibrium behavior of 4-methoxybenzoic acid in pure solvents.

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Section: Methodsmentioning

confidence: 99%

Solubility Determination and Data Correlation of 4-Methoxybenzoic Acid in 14 Pure Solvents at Temperatures from 283.15 to 328.15 K

Han,

Li,

Tao

et al. 2024

J. Chem. Eng. Data

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“…Finally, solvent free energy calculations were performed on the optimized box. 20 2.4.2. Radial Distribution Function Analysis (RDF).…”

Section: Solubility Measurementsmentioning

confidence: 99%

Revealing Solid–Liquid Equilibrium Behavior of 4-Fluorobenzoic Acid in 12 Pure Solvents from 283.15 to 323.15 K by Experiments and Molecular Simulations

Li,

Han,

Xiao

et al. 2024

J. Chem. Eng. Data

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The solubility of 4-fluorobenzoic acid (4FBA) in 12 pure solvents (methanol, ethanol, 1-propanol, 2-propanol, 1butanol, isobutanol, 1-pentanol, ethyl formate, methyl acetate, ethyl acetate, acetonitrile, and acetone) from 283.15 to 323.15 K at atmospheric pressure was determined using the gravimetric method. Within the experimental temperature range, the solubility of 4FBA increased with increasing temperature in all solvents. Four thermodynamic models (modified Apelblat model, NRTL model, Van't Hoff model, and λh model) were selected to correlate the experimental solubility data of 4FBA and assess the goodness of fit. The results revealed that the modified Apelblat equation exhibited the highest fitting accuracy. Furthermore, the mixing thermodynamic properties (mixing Gibbs free energy, mixing enthalpy, and mixing entropy) derived from the NRTL equation indicated that the mixing process of 4FBA in the selected solvents is spontaneous and entropy-driven. To elucidate the solid−liquid equilibrium behavior of 4FBA in pure solvents, the structural properties of the solute−solvent molecules were investigated. The physicochemical properties of solvents, solvation free energies, and radial distribution functions were studied to explain the solid− liquid equilibrium behavior of 4FBA.

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“…So, the crystal product's properties are significant for the subsequent operations. 88,89 For example, a crystal product with a small particle size, uneven distribution, or fragmented crystal surface can entrap more of the mother liquor, resulting in a loss of the mother liquor and difficulties in crystal post-processing. Therefore, crystal products with a larger and more uniform particle-size distribution, as well as smooth crystal surface, are welcomed.…”

Section: Parameters Regulationmentioning

confidence: 99%

Recent advances in membrane crystallization

2023

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Solid-liquid equilibrium behavior and thermodynamic analysis of p-aminobenzoic acid using experimental measurement and molecular dynamic simulation

Cited by 31 publications

References 40 publications

Solubility Determination and Data Correlation of 4-Methoxybenzoic Acid in 14 Pure Solvents at Temperatures from 283.15 to 328.15 K

Solubility Determination and Data Correlation of 4-Methoxybenzoic Acid in 14 Pure Solvents at Temperatures from 283.15 to 328.15 K

Revealing Solid–Liquid Equilibrium Behavior of 4-Fluorobenzoic Acid in 12 Pure Solvents from 283.15 to 323.15 K by Experiments and Molecular Simulations

Recent advances in membrane crystallization

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