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

Solubility of Etoricoxib in Aqueous Solutions of 1,4-Butanediol, 1,4-Dioxane, N,N-Dimethylacetamide, N,N-Dimethylformamide, Dimethyl Sulfoxide, and Ethanol at 298.2 K

Rathi, P.[Pavan], Jouyban, A.[Abolghasem], Khoubnasabjafari, M.[Maryam], Kale, M.[Mayura]
J. Chem. Eng. Data 2015, 60, 7, 2128-2134
ABSTRACT
Models for predicting the solubility of drugs in monosolvents and their mixtures have a practical importance in design and development of new products in pharmaceutical industries. Thus, present investigation pertains to the utility of a correlative model for solubility prediction of etoricoxib (ETR). The molar solubilities of ETR in a number of monosolvents and various mass fractions of their binary aqueous solvent mixtures were determined using the shake-flask method at 298.2 K. Densities of ETR saturated solutions in the monosolvents and their binary solvent mixtures were measured and then correlated using a well-established method proposed by Jouyban and Acree. Overall mean percentage deviations (OMPDs) between experimental and predicted values were 3.4 % for the molar solubilities and 0.1 % for the densities of the saturated solutions.
Compounds
# Formula Name
1 C4H10O2 1,4-butanediol
2 H2O water
3 C18H15ClN2O2S etoricoxib
4 C4H8O2 1,4-dioxane
5 C4H9NO N,N-dimethylethanamide
6 C3H7NO dimethylformamide
7 C2H6OS dimethyl sulfoxide
8 C2H6O ethanol
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
  • 3
  • Mole fraction - 3 ; Liquid
  • Solvent: Mass fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Chromatography
  • 11
  • POMD
  • 1
  • 2
  • 3
  • Mass density, kg/m3 ; Liquid
  • Solvent: Mass fraction - 1; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 11
  • POMD
  • 4
  • 2
  • 3
  • Mole fraction - 3 ; Liquid
  • Solvent: Mass fraction - 4; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Chromatography
  • 11
  • POMD
  • 4
  • 2
  • 3
  • Mass density, kg/m3 ; Liquid
  • Solvent: Mass fraction - 4; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 11
  • POMD
  • 5
  • 2
  • 3
  • Mole fraction - 3 ; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Chromatography
  • 11
  • POMD
  • 5
  • 2
  • 3
  • Mass density, kg/m3 ; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 11
  • POMD
  • 6
  • 2
  • 3
  • Mole fraction - 3 ; Liquid
  • Solvent: Mass fraction - 6; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Chromatography
  • 11
  • POMD
  • 6
  • 2
  • 3
  • Mass density, kg/m3 ; Liquid
  • Solvent: Mass fraction - 6; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 11
  • POMD
  • 7
  • 2
  • 3
  • Mole fraction - 3 ; Liquid
  • Solvent: Mass fraction - 7; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Chromatography
  • 11
  • POMD
  • 7
  • 2
  • 3
  • Mass density, kg/m3 ; Liquid
  • Solvent: Mass fraction - 7; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 11
  • POMD
  • 8
  • 2
  • 3
  • Mole fraction - 3 ; Liquid
  • Solvent: Mass fraction - 8; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Chromatography
  • 11
  • POMD
  • 8
  • 2
  • 3
  • Mass density, kg/m3 ; Liquid
  • Solvent: Mass fraction - 8; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 11
  • POMD
  • 2
  • 3
  • Mole fraction - 3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Chromatography
  • 1
  • POMD
  • 2
  • 3
  • Mass density, kg/m3 ; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 1
  • 3
  • Mole fraction - 3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Chromatography
  • 1
  • POMD
  • 1
  • 3
  • Mass density, kg/m3 ; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 4
  • 3
  • Mole fraction - 3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Chromatography
  • 1
  • POMD
  • 4
  • 3
  • Mass density, kg/m3 ; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 5
  • 3
  • Mole fraction - 3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Chromatography
  • 1
  • POMD
  • 5
  • 3
  • Mass density, kg/m3 ; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 6
  • 3
  • Mole fraction - 3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Chromatography
  • 1
  • POMD
  • 6
  • 3
  • Mass density, kg/m3 ; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 7
  • 3
  • Mole fraction - 3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Chromatography
  • 1
  • POMD
  • 7
  • 3
  • Mass density, kg/m3 ; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 8
  • 3
  • Mole fraction - 3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Chromatography
  • 1
  • POMD
  • 8
  • 3
  • Mass density, kg/m3 ; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1