Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Activity coefficient at infinite dilution, azeotropic data, excess enthalpies and solid liquid-equilibria for binary systems of alkanes and aromatics with esters

Collinet, E.[Eileen], Gmehling, J.
Fluid Phase Equilib. 2005, 230, 1-2, 131-142
ABSTRACT
Binary azeotropic data have been measured at different pressures for ethyl acetate + heptane, methyl acetate + heptane, isopropyl acetate + hexane and isopropyl acetate + heptane by means of a wire band column. Additionally activity coefficients at infinite dilution have been determined for ethyl acetate and isopropyl acetate in decane and dodecane in the temperature range between 303.15 and 333.15K with the help of the dilutor technique. Furthermore excess enthalpies for the binary systems methyl acetate + hexane, methyl acetate + decane, ethyl acetate + hexane and ethyl acetate + decane at 363.15 and 413.15K have been studied with the help of isothermal flow calorimetry. Finally solid liquid equilibria for the systems ethyl myristate + benzene and ethyl myristate + p-xylene have been investigated by a visual technique. All these data have been used for the revision and extension of the group interaction parameters of the group contribution method modified UNIFAC (Dortmund) and the group contribution equation of state VTPR. The experimental data was compared with the results predicted using the group contribution method modified UNIFAC (Dortmund) and the group contribution equation of state VTPR. (C) 2004 Elsevier B.V. All rights reserved.
Compounds
# Formula Name
1 C3H6O2 methyl ethanoate
2 C4H8O2 ethyl acetate
3 C5H10O2 1-methylethyl ethanoate
4 C16H32O2 ethyl tetradecanoate
5 C6H14 hexane
6 C7H16 heptane
7 C10H22 decane
8 C12H26 dodecane
9 C6H6 benzene
10 C8H10 1,4-dimethylbenzene
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
  • 4
  • Solid-liquid equilibrium temperature, K ; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Liquid
  • VISOBS
  • 2
  • POMD
  • 9
  • Solid-liquid equilibrium temperature, K ; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Liquid
  • VISOBS
  • 1
  • POMD
  • 10
  • Solid-liquid equilibrium temperature, K ; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Liquid
  • VISOBS
  • 1
  • POMD
  • 7
  • 2
  • Activity coefficient - 2 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 2; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 4
  • POMD
  • 7
  • 2
  • Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 2; Liquid
  • Liquid
  • Flow calorimetry
  • 38
  • POMD
  • 8
  • 2
  • Activity coefficient - 2 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 2; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 4
  • POMD
  • 3
  • 7
  • Activity coefficient - 3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 3; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 4
  • POMD
  • 3
  • 8
  • Activity coefficient - 3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 3; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 4
  • POMD
  • 1
  • 6
  • Azeotropic pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Spinning band column technique
  • 3
  • POMD
  • 1
  • 6
  • Azeotropic composition: mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Spinning band column technique
  • 3
  • POMD
  • 2
  • 6
  • Azeotropic pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Spinning band column technique
  • 3
  • POMD
  • 2
  • 6
  • Azeotropic composition: mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Spinning band column technique
  • 3
  • POMD
  • 3
  • 6
  • Azeotropic pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Spinning band column technique
  • 3
  • POMD
  • 3
  • 6
  • Azeotropic composition: mole fraction - 3 ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Spinning band column technique
  • 3
  • POMD
  • 3
  • 5
  • Azeotropic pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Spinning band column technique
  • 3
  • POMD
  • 3
  • 5
  • Azeotropic composition: mole fraction - 3 ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Spinning band column technique
  • 3
  • POMD
  • 5
  • 2
  • Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 5; Liquid
  • Liquid
  • Flow calorimetry
  • 38
  • POMD
  • 1
  • 5
  • Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 1; Liquid
  • Liquid
  • Flow calorimetry
  • 38
  • POMD
  • 1
  • 7
  • Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 1; Liquid
  • Liquid
  • Flow calorimetry
  • 38
  • POMD
  • 9
  • 4
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 9; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 4
  • VISOBS
  • 16
  • POMD
  • 9
  • 4
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 9; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 9
  • VISOBS
  • 5
  • POMD
  • 10
  • 4
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 4; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 10
  • VISOBS
  • 7
  • POMD
  • 10
  • 4
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 4; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 4
  • VISOBS:UFactor:2
  • 14