Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Liquid-liquid equilibrium data for ternary systems of water + acetic acid + acetate esters at 293.2 K and 303.2 K and ~ 95 kPa

Roque, Laerti Reis, Pinto, Rafaela Rocha, Oliveira, Leonardo Hadlich de, Rabelo, Sarita Candida
Fluid Phase Equilib. 2018, 463, 34-47
ABSTRACT
Liquid-liquid equilibrium data for water + acetic acid + {ethyl or butyl or isobutyl of isoamyl or heptyl acetate} systems at T = {293.2 and 313.2} K and atmospheric pressure (P = ~95 kPa) were determined by density and refractive index measurements. Binodal curves were constructed utilizing cloud point method and tie lines were determined using equations obtained through cloud point data fit. Partition coefficients, ester selectivities and percent of extraction were calculated in order to compare the solvents employed. It was verified that immiscibility region increases in the order: ethyl less than butyl about the same as isobutyl less than isoamyl less than heptyl. Partition coefficients were higher for systems with ethyl acetate. Selectivity values achieved were all above 1, and heptyl acetate presented greater values among all solvents studied. Percent of extraction for acetic acid feed molar between 0.05 and 0.12 is greater for ethyl acetate; from 0.12 to 0.20, it is greater for butyl acetate; and, from 0.24 to 0.30, only data for heptyl could be determined. Different temperatures utilized did not presented significant variation in the results obtained. Experimental data were correlated with NRTL model, presenting root mean square deviation equal to 1.074 for 55 tie lines. NRTL was also used to estimate plait points for all systems.
Compounds
# Formula Name
1 H2O water
2 C2H4O2 acetic acid
3 C4H8O2 ethyl acetate
4 C6H12O2 butyl ethanoate
5 C6H12O2 2-methylpropyl ethanoate
6 C7H14O2 3-methylbutyl ethanoate
7 C9H18O2 heptyl ethanoate
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
  • 2
  • POMD
  • 1
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 3
  • POMD
  • 2
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 2
  • POMD
  • 2
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 2
  • POMD
  • 3
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 2
  • POMD
  • 3
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 2
  • POMD
  • 4
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 2
  • POMD
  • 4
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 2
  • POMD
  • 5
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 2
  • POMD
  • 5
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 2
  • POMD
  • 6
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 2
  • POMD
  • 6
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 2
  • POMD
  • 7
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 2
  • POMD
  • 7
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 2
  • POMD
  • 1
  • 2
  • 3
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 3; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 29
  • POMD
  • 1
  • 2
  • 3
  • Mole fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 3; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 29
  • POMD
  • 1
  • 2
  • 3
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 3; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 29
  • POMD
  • 1
  • 2
  • 3
  • Mole fraction - 2 ; Liquid mixture 2
  • Mole fraction - 2 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 12
  • POMD
  • 1
  • 2
  • 3
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 24
  • POMD
  • 1
  • 2
  • 3
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 24
  • POMD
  • 1
  • 2
  • 4
  • Mole fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 4; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 30
  • POMD
  • 1
  • 2
  • 4
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 4; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 30
  • POMD
  • 1
  • 2
  • 4
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 4; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 30
  • POMD
  • 1
  • 2
  • 4
  • Mole fraction - 2 ; Liquid mixture 2
  • Mole fraction - 2 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 11
  • POMD
  • 1
  • 2
  • 4
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 22
  • POMD
  • 1
  • 2
  • 4
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 22
  • POMD
  • 1
  • 2
  • 5
  • Mole fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 5; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 32
  • POMD
  • 1
  • 2
  • 5
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 5; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 32
  • POMD
  • 1
  • 2
  • 5
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 5; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 32
  • POMD
  • 1
  • 2
  • 5
  • Mole fraction - 2 ; Liquid mixture 2
  • Mole fraction - 2 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 10
  • POMD
  • 1
  • 2
  • 5
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 20
  • POMD
  • 1
  • 2
  • 5
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 20
  • POMD
  • 1
  • 2
  • 6
  • Mole fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 6; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 31
  • POMD
  • 1
  • 2
  • 6
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 31
  • POMD
  • 1
  • 2
  • 6
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 31
  • POMD
  • 1
  • 2
  • 6
  • Mole fraction - 2 ; Liquid mixture 2
  • Mole fraction - 2 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 10
  • POMD
  • 1
  • 2
  • 6
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 20
  • POMD
  • 1
  • 2
  • 6
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 20
  • POMD
  • 1
  • 2
  • 7
  • Mole fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 7; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 41
  • POMD
  • 1
  • 2
  • 7
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 7; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 41
  • POMD
  • 1
  • 2
  • 7
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 7; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 41
  • POMD
  • 1
  • 2
  • 7
  • Mole fraction - 2 ; Liquid mixture 2
  • Mole fraction - 2 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 12
  • POMD
  • 1
  • 2
  • 7
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 24
  • POMD
  • 1
  • 2
  • 7
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 24
  • POMD
  • 1
  • 3
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 4
  • POMD
  • 1
  • 3
  • Mole fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 4
  • POMD
  • 1
  • 3
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 4
  • POMD
  • 1
  • 4
  • Mole fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 4
  • POMD
  • 1
  • 4
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 4
  • POMD
  • 1
  • 4
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 4
  • POMD
  • 1
  • 5
  • Mole fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 4
  • POMD
  • 1
  • 5
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 4
  • POMD
  • 1
  • 5
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 4
  • POMD
  • 1
  • 6
  • Mole fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 4
  • POMD
  • 1
  • 6
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 4
  • POMD
  • 1
  • 6
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 4
  • POMD
  • 1
  • 7
  • Mole fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 3
  • POMD
  • 1
  • 7
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 3
  • POMD
  • 1
  • 7
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 3