Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Ternary phase diagrams of ethyl paraben and propyl paraben in ethanol aqueous solvents

Yang, H.[Huaiyu], Rasmuson, A. C.[Ake C.]
Fluid Phase Equilib. 2014, 376, 69-75
ABSTRACT
Three ternary diagrams of ethyl paraben, ethanol, water and propyl paraben, ethanol, water have been determined. The liquid-liquid phase separation has been reported in these three ternary diagrams. In pure water the ethyl paraben and propyl paraben solubility are both below 1 mg/g, while in pure ethanol the solubility is more than three orders of magnitude higher. While the solution saturated with propyl is homogeneous at 30 C, and the solution saturated is homogenous at 40 C, however, the higher temperatures induces a liquid-liquid phase separation of the ethanol-water mixture, and the ternary phase diagrams contain five different regions. The size of the liquid-liquid phase separation region increases with increasing temperature. The systematic changes of thermodynamic properties between butyl paraben, propyl paraben and ethyl paraben has been investigated.
Compounds
# Formula Name
1 C10H12O3 propyl 4-hydroxybenzoate
2 C9H10O3 ethyl 4-hydroxybenzoate
3 H2O water
4 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
  • 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
  • 2
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 2
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 4
  • 2
  • 3
  • Mass ratio of solute to solvent - 2 ; Liquid
  • Solvent: Mass fraction - 4; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • gravimetric method
  • 6
  • POMD
  • 4
  • 1
  • 3
  • Mass ratio of solute to solvent - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mass fraction - 4; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 10
  • POMD
  • 2
  • 3
  • Mass ratio of solute to solvent - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • gravimetric method
  • 1
  • POMD
  • 4
  • 2
  • Mass ratio of solute to solvent - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • gravimetric method
  • 1
  • POMD
  • 1
  • 3
  • Mass ratio of solute to solvent - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 2
  • POMD
  • 4
  • 1
  • Mass ratio of solute to solvent - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 2