Solubility of Genistin in Ethanol/Acetone + Water and Daidzein in Ethanol + Water Co-solvent Mixtures Revisited: IBKI Preferential Solvation Method

Shi, Weizhong; Li, Wanxin; Zhao, Hongkun

doi:10.1007/s10953-018-0716-1

Cited by 7 publications

(33 citation statements)

References 33 publications

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“…herein V 3 refers to the molar volume of a hypothetical supercooled liquid solute; δ 1+2 (MPa 0.5 ) and δ 3 (MPa 0.5 ) signify, respectively, the Hildebrand solubility parameters of equilibrium solute-free solutions and solute (3). φ 1+2 is the volume fraction of equilibrium aqueous solutions (dimensionless) that is calculated by means of 11) herein V 1+2 refers to the molar volume of solutions free of solute. For a blended solvent system, V 1+2 is obtained by…”

Section: ■ Theorymentioning

confidence: 99%

“…Preferential solvation may give rise to the difference between the bulk solvent composition and shell solvent composition nearby the solute, rather than a particular atom of the solute. The inverse Kirkwood−Buff integrals (abbreviated as IKBIs, eq 21) defines the local compositions of a specific solvent nearby the solute compared with the overall solution compositions: [6][7][8][9][10][11][12]27,41,42…”

Section: ■ Theorymentioning

confidence: 99%

“…where r refers to the distance between the centers of solute The preferential solvation parameter, δx 1,3 , of 1-(2bromophenyl)-pyrrole-2,5-dione (3) by isopropanol, ethanol, NMP, or methanol (1) in aqueous solutions can be described as [6][7][8][9][10][11][12]27,41,42 x x x x…”

Section: ■ Theorymentioning

confidence: 99%

“…δx 1,3 can be accessible from the method of IKBIs for the cosolvent compositions. [6][7][8][9][10][11][12]27,41,42…”

Section: ■ Theorymentioning

confidence: 99%

“…In addition, no partial molar volume of 1-(2-bromophenyl)pyrrole-2,5-dione (3) in the co-solvent systems may be accessible, and here this value is considered as similar with that of neat 1-(2-bromophenyl)-pyrrole-2,5-dione. [8][9][10][11][12]27,41,42 Accordingly, the molecule radius (r 3 ) of 1-(2-bromophenyl)pyrrole-2,5-dione is estimated to be 0.387 nm with eq 29. The iterated magnitudes of V cor and δx 1,3 are presented in Tables S5−S8 for these solutions.…”

Section: ■ Theorymentioning

confidence: 99%

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Solubility Determination, Modeling, and Preferential Solvation of 1-(2-Bromophenyl)-pyrrole-2,5-dione in Aqueous Binary Mixtures of Isopropanol, Ethanol, N-Methyl-2-pyrrolidinone and Methanol

Gao

et al. 2021

J. Chem. Eng. Data

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Experimental determination of equilibrium solubility of 1-(2-bromophenyl)-pyrrole-2,5-dione in binary aqueous solutions containing a co-solvent of isopropanol, ethanol, N-methyl-2-pyrrolidinone (NMP) or methanol over temperatures from 278.15 to 323.15 K was made by the shake-flask technique under local pressure of 101.2 kPa. At the identical experimental conditions (temperature and mass fraction compositions of co-solvents), the maximum equilibrium solubility magnitude in a mole fraction of 1-(2-bromophenyl)-pyrrole-2,5-dione was recorded in the NMP (1) + water (2) system; and the minimum one, in the isopropanol (1) + water (2) system. The solvent effect was quantitatively analyzed by employing the KAT-LSER model, representing the solubility parameter and dipolarity–polarizability had main contributions to the solubility variation at 298.15 K. Four relationships, such as the Jouyban–Acree model, modified Wilson model, Jouyban–Acree–van’t Hoff model, and mixture response surface (MRS) model, were employed to correlate the determined solubility magnitudes, attaining the root-mean-square deviations of no higher than 493.0 × 10–5 and relative average deviations of no higher than 5.59%. The molecule interactions of solute–solvent and solvent–solvent were investigated through the extended Hildebrand solubility approach. In water-rich composition regions, there was some association between 1-(2-bromophenyl)-pyrrole-2,5-dione and solution. Furthermore, the local mole fractions of isopropanol (ethanol, NMP, or methanol) and water nearby 1-(2-bromophenyl)-pyrrole-2,5-dione were quantitatively evaluated by the inverse Kirkwood–Buff integrals. 1-(2-Bromophenyl)-pyrrole-2,5-dione was preferentially solvated by water in water-rich proportions; while in co-solvent-rich proportions for the solutions studied, it was preferentially solvated by isopropanol (ethanol, NMP, or methanol). In water-rich ranges, 1-(2-bromophenyl)-pyrrole-2,5-dione could be predominantly serving as a Lewis base in front of water molecules.

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Section: ■ Theorymentioning

confidence: 99%