Thermodynamics Research Center, ThermoML : Journal of Chemical and Engineering Data

Solubility measurement and thermodynamic model correlation of sancycline in twelve pure solvents

Yang, Z.[Zehui], Shao, D.[Danfeng], Zhou, G.[Guoquan]
J. Chem. Eng. Data 2019, 64, 12, 5665-5670
ABSTRACT
The solubility profiles of sancycline in methanol, ethanol, n-propanol, isopropanol, 1-butanol, isobutyl alcohol, n-octanol, cyclohexane, n-hexane, acetonitrile, ethyl acetate, and 1,4-dioxane were determined experimentally by using the isothermal dissolution equilibrium method at the temperature range from 278.15 to 318.15 K under a pressure of 101.2 kPa. As expected, the solubility data in mole fraction increased with the rising temperature. The maximum solubility value was obtained in 1,4-dioxane (3.364 * 10 3 at 318.15 K), and the lowest was in cyclohexane (8.979 * 10 5 at 318.15 K). At all researched temperature, solubility profiles are presented from high to low in the following order: 1,4-dioxane greater than ethyl acetate greater than methanol greater than ethanol greater than acetonitrile greater than n-propanol greater than 1-butanol greater than isopropanol greater than isobutyl alcohol greater than n-hexane greater than n-octanol greater than cyclohexane. Moreover, the effect of intermolecular force between solvent and solute on solubility was analyzed, especially in alcoholic solvents. In addition, these solubility values in different solvents were correlated by the modified Apelblat equation and h equation. For the modified Apelblat equation, the largest RAD value is 1.05%, and for the h equation, the largest RAD value is 3.10%. Because the results of the two equations are quite different from the experimental values, further residual analysis of the data shows that the correlation result of the modified Apelblat equation is slightly better than that of the h equation.
Compounds
# Formula Name
1 C21H22N2O7 sancycline
2 CH4O methanol
3 C2H6O ethanol
4 C3H8O propan-1-ol
5 C3H8O propan-2-ol
6 C4H10O butan-1-ol
7 C4H10O 2-methyl-1-propanol
8 C8H18O octan-1-ol
9 C6H12 cyclohexane
10 C6H14 hexane
11 C4H8O2 ethyl acetate
12 C2H3N acetonitrile
13 C4H8O2 1,4-dioxane
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
  • 9
  • POMD
  • 1
  • 3
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 5
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 6
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 7
  • 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
  • 9
  • POMD
  • 1
  • 9
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 10
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 13
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 7
  • POMD
  • 1
  • 12
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 11
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9