Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Isobaric VLE of the mixture {1,8-cineole + ethanol}. EOS analysis and COSMO-RS modeling

Torcal, M.[Marcos], Langa, E.[Elisa], Pardo, J. I.[Juan I.], Mainar, A. M.[Ana M.], Urieta, J. S.[Jose S.]
J. Chem. Thermodyn. 2016, 97, 88-92
ABSTRACT
The isobaric (vapor + liquid) equilibrium (VLE) at pressures of (33.33, 66.66 and 101.33) kPa is reported for the mixture {1,8-cineole (1,3,3-trimethyl-2-oxabicycle[2,2,2]octane) + ethanol} in the entire composition range. VLE data were correlated by means of three activity coefficient models (Wilson, NRTL and UNIQUAC) and they were found to be thermodynamically consistent. The mixture exhibits positive deviations from Raoult s law. Peng-Robinson and SAFT equations of state (EOS) were used first to predict (interaction parameter, kij, equal to zero), then to correlate (by adjusting the interaction parameter) the VLE. COSMO-RS model has been also used to predict VLE of the mixture. Both EOS and COSMO-RS model show deviations in the prediction of bubble points but reproduce quite well the dew points. COSMO-RS provides the best predictions.
Compounds
# Formula Name
1 C10H18O 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
2 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
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 1
  • Normal boiling temperature, K ; Liquid
  • Liquid
  • Gas
  • Ebulliometric method (Recirculating still)
  • 1
  • POMD
  • 2
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 2
  • Normal boiling temperature, K ; Liquid
  • Liquid
  • Gas
  • Ebulliometric method (Recirculating still)
  • 1
  • POMD
  • 2
  • 1
  • Boiling temperature at pressure P, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Gas
  • Ebulliometric method (Recirculating still)
  • 53
  • POMD
  • 2
  • 1
  • Mole fraction - 1 ; Gas
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Gas
  • Liquid
  • Density calibration data
  • 53