ABSTRACT

Valeric biofuels stand for a promising energy source, since they are generated from the refining process of crop residues, which converts lignocellulose into the valeric biofuel (or valeric ester). In order to achieve a high grade valeric ester, several washing steps are required and eventually results in the formation of two liquid phases (water-rich and ester-rich phases). In this context, the objective of this study is the experimental determination of liquid-liquid equilibrium (LLE) concerning chemical species present during the ethyl esterification of valeric acid (valeric acid, ethanol, ethyl valerate and water). Results were obtained for the LLE of ternary systems comprised of binodal curves and tie-lines at atmospheric pressure (91.1 kPa) and 293.15 K and 318.15 K. The experimental values obtained were modelled using NRTL, UNIQUAC and UNIFAC-LL Gibbs energy models. Both NRTL and UNIQUAC models were able to correlate satisfactorily the experimental results, while UNIFAC-LL predictions provided greater deviations.

Compounds

#	Formula	Name
1	C2H6O	ethanol
2	C7H14O2	ethyl pentanoate
3	C5H10O2	pentanoic acid
4	H2O	water

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 2 4	Mass density, kg/m3 ; Liquid	Mass fraction - 2; Liquid Mass fraction - 4; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Vibrating tube method	11
POMD	1 2 4	Refractive index (Na D-line) ; Liquid	Mass fraction - 2; Liquid Mass fraction - 4; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Standard Abbe refractometry	11
POMD	1 2 4	Mole fraction - 4 ; Liquid mixture 1	Temperature, K; Liquid mixture 1 Mole fraction - 2; Liquid mixture 1	Pressure, kPa; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	Titration method	50
POMD	1 2 4	Mole fraction - 2 ; Liquid mixture 2 Mole fraction - 4 ; Liquid mixture 1 Mole fraction - 2 ; Liquid mixture 1	Temperature, K; Liquid mixture 1 Mole fraction - 4; Liquid mixture 2	Pressure, kPa; Liquid mixture 2	Liquid mixture 2 Liquid mixture 1	Density calibration data Density calibration data Density calibration data	8
POMD	1 3 4	Mass density, kg/m3 ; Liquid	Mass fraction - 3; Liquid Mass fraction - 4; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Vibrating tube method	14
POMD	1 3 4	Refractive index (Na D-line) ; Liquid	Mass fraction - 3; Liquid Mass fraction - 4; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Standard Abbe refractometry	14
POMD	1 3 4	Mole fraction - 4 ; 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	35
POMD	1 3 4	Mole fraction - 3 ; Liquid mixture 2 Mole fraction - 3 ; Liquid mixture 1 Mole fraction - 4 ; Liquid mixture 1	Temperature, K; Liquid mixture 1 Mole fraction - 4; Liquid mixture 2	Pressure, kPa; Liquid mixture 2	Liquid mixture 2 Liquid mixture 1	Density calibration data Density calibration data Density calibration data	4
POMD	3 2 4	Mass density, kg/m3 ; Liquid	Mass fraction - 3; Liquid Mass fraction - 4; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Vibrating tube method	10
POMD	3 2 4	Refractive index (Na D-line) ; Liquid	Mass fraction - 3; Liquid Mass fraction - 4; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Standard Abbe refractometry	10
POMD	3 2 4	Mole fraction - 4 ; 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	34
POMD	3 2 4	Mole fraction - 4 ; Liquid mixture 2 Mole fraction - 4 ; Liquid mixture 1 Mole fraction - 3 ; Liquid mixture 1	Temperature, K; Liquid mixture 1 Mole fraction - 3; Liquid mixture 2	Pressure, kPa; Liquid mixture 2	Liquid mixture 2 Liquid mixture 1	Density calibration data Density calibration data Density calibration data	10
POMD	2 4	Mole fraction - 4 ; Liquid mixture 1	Temperature, K; Liquid mixture 1	Pressure, kPa; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	Titration method	4
POMD	3 4	Mole fraction - 4 ; Liquid mixture 1	Temperature, K; Liquid mixture 1	Pressure, kPa; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	Titration method	4

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Liquid-liquid equilibrium of ternary systems comprising ethyl valerate(1), water(2), ethanol(3) and valeric acid(4)

Paes, F. C.[Francisco Carlos], Kanda, L. R. S.[Luis R. S.], Voll, F. A. P.[Fernando A. P.], Corazza, M. L.[Marcos L.]

ABSTRACT