Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Solubility Modeling and Solvent Effect for Flubendazole in 12 Neat Solvents

Ma, Jiaojiao, Liang, Jinhua, Han, Jingchao, Zheng, Min, Zhao, Hongkun
J. Chem. Eng. Data 2019, 64, 3, 1237-1243
ABSTRACT
The method of shake-flask was used in studying the solubility of flubendazole in water, n-propanol, ethanol, isopropanol, methanol, isobutanol, n-butanol, N,N-dimethylformamide (DMF), 1,4-dioxane, 2-butanone, dimethylsulfoxide (DMSO) and N-methyl-2-pyrrolidone (NMP). The determination was made over the temperatures from 283.15 K to 333.15 K under ambient pressure p=101.2 kPa. The values of flubendazole solubility in mole fraction in these solvents increased with rising temperature. They were highest in DMSO and lowest in water. The gained solubility was mathematically described through the Apelblat equation. The maximum average relative deviation and root mean square deviation were 2.69 % and 3.6010-5, respectively. In addition, using the relationship analysis of linear solvation energy of solvent effect, the degree and type of solvent-solvent and solute-solvent interactions were identified.
Compounds
# Formula Name
1 C16H12FN3O3 flubendazole
2 CH4O methanol
3 C2H6O ethanol
4 C3H8O propan-2-ol
5 C4H10O 2-methyl-1-propanol
6 C3H8O propan-1-ol
7 C4H10O butan-1-ol
8 C3H7NO dimethylformamide
9 C4H8O butanone
10 C4H8O2 1,4-dioxane
11 C2H6OS dimethyl sulfoxide
12 C5H9NO N-methylpyrrolidone
13 H2O water
Datasets
The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type Compound-# Property Variable Constraint Phase Method #Points
  • POMD
  • 1
  • 2
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 11
  • POMD
  • 1
  • 3
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 11
  • POMD
  • 1
  • 6
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 11
  • POMD
  • 1
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 11
  • POMD
  • 1
  • 5
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 11
  • POMD
  • 1
  • 11
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 8
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 11
  • POMD
  • 1
  • 9
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 11
  • POMD
  • 1
  • 12
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 11
  • POMD
  • 1
  • 10
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 10
  • POMD
  • 1
  • 13
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 11
  • POMD
  • 1
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 11