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

Solubility Modeling and Solvent Effects of Allopurinol in 15 Neat Solvents

Zheng, Min, Chen, Jiao, Chen, Gaoquan, Xu, Renjie, Zhao, Hongkun
J. Chem. Eng. Data 2018, 63, 9, 3551-3558
ABSTRACT
Experimental allopurinol solubility in water and 14 organic solvents namely N,N-dimethylformamide (DMF), isopropanol, ethanol, methanol, acetone, acetonitrile, n-propanol, n-heptanol, 1-hexanol, n-butanol, 2-butanone, N-methyl-2-pyrrolidone (NMP), 1.4-dioxane, cyclohexane has been studied by using a method of shake-flask. The experiments were carried out over the temperature range from 278.15 to 333.15 K under p=101.2 kPa. The solubility of allopurinol in selected solvents raised with the rise in temperature. The solubility values of allopurinol were recorded as maximum in NMP and minimum in cyclohexane. The obtained solubility data was mathematically described with the h equation, Apelblat equation and NRTL equation. The maximum percentage of average relative deviation was 1.73x10-2; and the maximum value of root mean square deviation, 2.416x10-4. Furthermore, solvent effect was analyzed through the method of SERL (Linear Solvation Energy Relationship). The extent and type of solvent-solute and solvent-solvent interactions was recognized.
Compounds
# Formula Name
1 C5H4N4O allopurinol
2 CH4O methanol
3 C2H6O ethanol
4 C3H8O propan-2-ol
5 C3H8O propan-1-ol
6 C4H10O butan-1-ol
7 C3H6O acetone
8 C2H3N acetonitrile
9 C3H7NO dimethylformamide
10 C4H8O butanone
11 C4H8O2 1,4-dioxane
12 C5H9NO N-methylpyrrolidone
13 C7H16O heptan-1-ol
14 C6H14O hexan-1-ol
15 C6H12 cyclohexane
16 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
  • 12
  • POMD
  • 1
  • 3
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 12
  • POMD
  • 1
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 12
  • POMD
  • 1
  • 5
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 12
  • POMD
  • 1
  • 6
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 12
  • POMD
  • 1
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 12
  • POMD
  • 1
  • 8
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 12
  • POMD
  • 1
  • 9
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 12
  • POMD
  • 1
  • 16
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 12
  • POMD
  • 1
  • 14
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 12
  • POMD
  • 1
  • 13
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 12
  • POMD
  • 1
  • 10
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 12
  • POMD
  • 1
  • 12
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 12
  • POMD
  • 1
  • 11
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 11
  • POMD
  • 1
  • 15
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 11