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

Determination and Correlation of Solubility of Quetiapine Fumarate in Nine Pure Solvents and Two Aqueous Binary Solvents

Jin, Shasha, Du, Shichao, Liu, Yumin, Han, Dandan, Li, Zhenfang, Li, Kangli, Gong, Junbo
J. Chem. Eng. Data 2017, 62, 12, 4144-4153
ABSTRACT
A gravimetric method was used to determine the solubility of quetiapine fumarate (QF) in nine pure solvents and two aqueous binary solvents (water + methanol/ethanol) at different temperatures from 283.15 K to 323.15 K. The solubility of QF increases with the increase of temperature in nine pure solvents, and it is in the order DMF greater than methanol greater than ethanol greater than 1-butanol greater than isobutanol greater than isopropanol greater than acetone greater than ethyl acetate greater than water at a given temperature. Solubility of QF in the binary solvents also shows temperature dependence, while at a given temperature the solubility is mainly influenced by the solvent composition with the presence of maximum, reflecting cosolvency. Also the solubility of QF increases with the increase of temperature in binary solvents in a given composition. Hansen solubility parameters was used to explain the cosolvency and maxima shift, confirming that for large values (greater than25 MPa1/2) of solute, the solubility shows a peak in the range of 35 to 31 MPa1/2 of solubility parameters of alcohol mixtures. The experimental solubility of QF in pure and binary solvents is well correlated by modified Apelblat equation, the NRTL model and the CNIBS/R-K equation, respectively.
Compounds
# Formula Name
1 C46H54N6O8S2 quetiapine fumarate
2 CH4O methanol
3 C2H6O ethanol
4 C3H8O propan-2-ol
5 C4H10O butan-1-ol
6 C4H10O 2-methyl-1-propanol
7 C3H6O acetone
8 C4H8O2 ethyl acetate
9 C3H7NO dimethylformamide
10 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
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 1
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • 10
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 2
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 3
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 5
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 6
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 8
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 9
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 2
  • 10
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 99
  • POMD
  • 1
  • 3
  • 10
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 3; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 99