Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Quaternary isothermal vapor-liquid equilibrium of the model biofuel 2-butanone + n-heptane + tetrahydrofuran + cyclohexane using Raman spectroscopic characterization

Liebergesell, Bastian, Brands, Thorsten, Kobeta, Hans-Juergen, Bardow, Andre
Fluid Phase Equilib. 2018, 472, 107-116
ABSTRACT
Vapor-liquid equilibrium data of fuel mixtures are of major importance for both fuel production as well as combustion. However, the measurement of vapor-liquid equilibrium data usually requires significant experimental effort. The experimental effort is particularly high if multicomponent mixtures are of interest, as experimental effort rises strongly with a rising number of components. In this work, we efficiently characterize the vapor-liquid equilibrium of a quaternary model biofuel and its binary subsystems. For this purpose, we employ the recently developed milliliter-scale Raman Spectroscopic Phase Equilibrium Characterization (RAMSPEQU)-setup. Vapor pressures are collected at T = 283-333 K, and isothermal pTx-data for mixtures at T = 303.2 K resulting in a pressure range of p = 2.8-81.9 kPa. The PCP-SAFT equation of state is used for thermodynamic modeling. Our binary data agrees well with experimental data from literature. The quaternary phase behavior is predicted with very good accuracy using PCP-SAFT with parameters adjusted to pure substance and binary mixture data only. The milliliter-scale setup allows us to characterize the phase equilibria with just 22 ml (binary) and less than 105 ml (quaternary) of the respective mixtures. The agreement of predicted and experimental quaternary phase equilibrium data indicate the reliability of the employed method for multicomponent vapor-liquid equilibrium measurements.
Compounds
# Formula Name
1 C4H8O butanone
2 C6H12 cyclohexane
3 C7H16 heptane
4 C4H8O tetrahydrofuran
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
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Closed cell (Static) method
  • 6
  • POMD
  • 2
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 2
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Closed cell (Static) method
  • 6
  • POMD
  • 3
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 3
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Closed cell (Static) method
  • 6
  • POMD
  • 4
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 4
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Closed cell (Static) method
  • 6
  • POMD
  • 1
  • 3
  • Vapor or sublimation pressure, kPa ; Gas
  • Mole fraction - 1; Liquid
  • Temperature, K; Gas
  • Gas
  • Liquid
  • Closed cell (Static) method
  • 21
  • POMD
  • 1
  • 4
  • Vapor or sublimation pressure, kPa ; Gas
  • Temperature, K; Gas
  • Mole fraction - 1; Liquid
  • Gas
  • Liquid
  • Closed cell (Static) method
  • 19
  • POMD
  • 1
  • 2
  • Vapor or sublimation pressure, kPa ; Gas
  • Temperature, K; Gas
  • Mole fraction - 1; Liquid
  • Gas
  • Liquid
  • Closed cell (Static) method
  • 24
  • POMD
  • 3
  • 4
  • Vapor or sublimation pressure, kPa ; Gas
  • Temperature, K; Gas
  • Mole fraction - 3; Liquid
  • Gas
  • Liquid
  • Closed cell (Static) method
  • 20
  • POMD
  • 3
  • 2
  • Vapor or sublimation pressure, kPa ; Gas
  • Mole fraction - 3; Liquid
  • Temperature, K; Gas
  • Gas
  • Liquid
  • Closed cell (Static) method
  • 20
  • POMD
  • 4
  • 2
  • Vapor or sublimation pressure, kPa ; Gas
  • Temperature, K; Gas
  • Mole fraction - 4; Liquid
  • Gas
  • Liquid
  • Closed cell (Static) method
  • 22