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

Solid-Liquid Equilibrium Measurements for Posaconazole and Voriconazole in Several Solvents between T = 278.2 and 323.2 K Using Differential Thermal Analysis/Thermal Gravimetric Analysis

Moodley, K.[Kuveneshan], Chetty, T.[Thavashni], Ramjugernath, D.[Deresh]
J. Chem. Eng. Data 2019, 64, 8, 3367-3374
ABSTRACT
Solid-liquid equilibrium measurements for systems of posaconazole ((4-[4-[4-[4-[[(5~{R})-5(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl) oxolan-3-yl]methoxy]phenyl] piperazin-1yl]phenyl]-2-[(2~{S},3~{S})-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one)) and voriconazole ((2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan- 2-ol) in 10 pure solvents was determined by equilibration and subsequent analysis by differential thermal with thermal gravimetry analysis (DTA/TGA) within the temperature limits T = (278.2 to 323.2) K at a pressure of 0.101 MPa. The temperatures and heats of fusion of the solutes were also measured by DTA/TGA. The maximum solubility for posaconazole and voriconazole was in dimethyl sulfoxide at T = 323.2 K. The minimum solubilities were in water at T = 278.2 K. In all the measured systems, the solubility increases nonlinearly with temperature. The solubility data was successfully correlated using the Non-Random TwoLiquid model and the modified Apelblat equation.
Compounds
# Formula Name
1 C2H6O ethanol
2 C3H8O propan-1-ol
3 C3H8O propan-2-ol
4 C4H10O butan-1-ol
5 C4H10O 2-methyl-1-propanol
6 C4H8O butanone
7 C5H10O pentan-2-one
8 C2H6OS dimethyl sulfoxide
9 C3H7NO dimethylformamide
10 H2O water
11 C7H6O2 benzoic acid
12 C37H42F2N8O4 posaconazole
13 C16H14F3N5O voriconazole
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
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 2
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 3
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 4
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 5
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 6
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 7
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 8
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 9
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 10
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 11
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 11
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 12
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 12
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 13
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 13
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 12
  • 1
  • Mole fraction - 12 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 12
  • gravimetric
  • 10
  • POMD
  • 12
  • 2
  • Mole fraction - 12 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 12
  • gravimetric
  • 10
  • POMD
  • 12
  • 3
  • Mole fraction - 12 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 12
  • gravimetric
  • 10
  • POMD
  • 12
  • 4
  • Mole fraction - 12 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 12
  • gravimetric
  • 10
  • POMD
  • 12
  • 5
  • Mole fraction - 12 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 12
  • gravimetric
  • 10
  • POMD
  • 12
  • 6
  • Mole fraction - 12 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 12
  • gravimetric
  • 10
  • POMD
  • 12
  • 7
  • Mole fraction - 12 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 12
  • gravimetric
  • 10
  • POMD
  • 12
  • 10
  • Mole fraction - 12 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 12
  • gravimetric
  • 10
  • POMD
  • 12
  • 8
  • Mole fraction - 12 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 12
  • gravimetric
  • 10
  • POMD
  • 12
  • 9
  • Mole fraction - 12 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 12
  • gravimetric
  • 10
  • POMD
  • 13
  • 1
  • Mole fraction - 13 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 13
  • gravimetric
  • 10
  • POMD
  • 13
  • 2
  • Mole fraction - 13 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 13
  • gravimetric
  • 10
  • POMD
  • 13
  • 3
  • Mole fraction - 13 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 13
  • gravimetric
  • 10
  • POMD
  • 13
  • 4
  • Mole fraction - 13 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 13
  • gravimetric
  • 10
  • POMD
  • 13
  • 5
  • Mole fraction - 13 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 13
  • gravimetric
  • 10
  • POMD
  • 13
  • 6
  • Mole fraction - 13 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 13
  • gravimetric
  • 10
  • POMD
  • 13
  • 7
  • Mole fraction - 13 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 13
  • gravimetric
  • 10
  • POMD
  • 13
  • 10
  • Mole fraction - 13 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 13
  • gravimetric
  • 10
  • POMD
  • 13
  • 8
  • Mole fraction - 13 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 13
  • gravimetric
  • 10
  • POMD
  • 13
  • 9
  • Mole fraction - 13 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 13
  • gravimetric
  • 10