Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Correlation and prediction of mixing thermodynamic properties of ester-containing systems: Ester + alkane and ester + ester binary systems and the ternary dodecane + ethyl pentanoate + ethyl ethanoate

Perez, N.[Noelia], Fernandez, L.[Luis], Ortega, J.[Juan], Toledo, F. J.[Francisco J.], Wisniak, J.[Jaime]
J. Chem. Thermodyn. 2012, 54, 41-48
ABSTRACT
Excess thermodynamic properties excess molar volume and excess molar enthalpy have been measured for the ternary mixture dodecane + ethyl pentanoate + ethyl ethanoate and for the corresponding binaries dodecane + ethyl pentanoate, dodecane + ethyl ethanoate, ethyl pentanoate + ethyl ethanoate at 298.15 K. All mixtures show endothermic and expansive effects. Experimental results are correlated with a suitable equation whose final form for the excess ternary quantity contains the particular contributions of the three binaries (i - j) and a last term corresponding to the ternary, all of them obtained considering fourth-order interactions. The fit goodness for all mixtures is good and comparable to others equations taken from the literature. In this work the dissolution model for the binaries and ternary is analyzed with a special attention to ester ester binaries whose behaviour is discussed. The application of the UNIFAC group contribution model to estimate the excess molar enthalpy yields acceptable results for the binaries (with the exception of ester ester) and for the ternary mixture.
Compounds
# Formula Name
1 C12H26 dodecane
2 C4H8O2 ethyl acetate
3 C7H14O2 ethyl pentanoate
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
  • 1
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 2
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 2
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 3
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 3
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 1
  • 3
  • Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Calvet calorimetry
  • 17
  • POMD
  • 1
  • 3
  • Mass density, kg/m3 ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 16
  • POMD
  • 1
  • 2
  • Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Calvet calorimetry
  • 18
  • POMD
  • 1
  • 2
  • Mass density, kg/m3 ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 14
  • POMD
  • 2
  • 3
  • Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Calvet calorimetry
  • 15
  • POMD
  • 2
  • 3
  • Mass density, kg/m3 ; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 16
  • POMD
  • 1
  • 2
  • 3
  • Mass density, kg/m3 ; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 42