ABSTRACT

Liquid-liquid equilibrium data for solubility curves and tie-line end compositions are presented for mixtures of (water + valeric acid or levulinic acid + propylene carbonate or dimethyl phthalate) ternary systems at T = 298.2 K and barometric pressure. The investigated systems display two types of LLE behaviour. The systems consisting levulinic acid show type-1 LLE behaviour, while type-2 behaviour is exhibited by valeric acid aqueous mixtures. Separation of phases was impossible in high valeric acid concentration when propylene carbonate was used as solvent. The evaluation of the solvents aptitude was conducted using the calculation of distribution coefficients and separation factors. The measured end points were satisfactorily correlated with the NRTL thermodynamic model. For correlation of distribution coefficients and separation factors in the studied mixtures, Kamlet-Taft LSER model was utilized. All the mixtures were fitted with the LSER model, except the distribution coefficients of (water + valeric acid + dimethyl phthalate) system. Average separation factors and distribution coefficients showed that the number of esteric group has direct effect on extraction ability of studied solvents. LSER calculations verified this subject.

Compounds

#	Formula	Name
1	C5H10O2	pentanoic acid
2	C5H8O3	4-oxopentanoic acid
3	C4H6O3	4-methyl-1,3-dioxolan-2-one
4	C10H10O4	dimethyl 1,2-benzenedicarboxylate
5	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	5 1 3	Mass fraction - 1 ; Liquid mixture 1	Mass fraction - 5; Liquid mixture 1	Pressure, kPa; Liquid mixture 1 Temperature, K; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	Titration method	16
POMD	5 1 3	Mass density, kg/m3 ; Liquid	Mass fraction - 5; Liquid Mass fraction - 1; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Vibrating tube method	6
POMD	5 1 3	Mass density, kg/m3 ; Liquid	Mass fraction - 5; Liquid Mass fraction - 1; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Vibrating tube method	6
POMD	5 1 3	Mass fraction - 5 ; Liquid mixture 2 Mass fraction - 1 ; Liquid mixture 1 Mass fraction - 5 ; Liquid mixture 1	Mass fraction - 1; Liquid mixture 2	Temperature, K; Liquid mixture 2 Pressure, kPa; Liquid mixture 2	Liquid mixture 2 Liquid mixture 1	Titration method Titration method Titration method	6
POMD	5 2 3	Mass fraction - 2 ; Liquid mixture 1	Mass fraction - 5; Liquid mixture 1	Pressure, kPa; Liquid mixture 1 Temperature, K; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	Titration method	13
POMD	5 2 3	Mass density, kg/m3 ; Liquid	Mass fraction - 5; Liquid Mass fraction - 2; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Vibrating tube method	6
POMD	5 2 3	Mass density, kg/m3 ; Liquid	Mass fraction - 5; Liquid Mass fraction - 2; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Vibrating tube method	6
POMD	5 2 3	Mass fraction - 5 ; Liquid mixture 2 Mass fraction - 5 ; Liquid mixture 1 Mass fraction - 2 ; Liquid mixture 1	Mass fraction - 2; Liquid mixture 2	Temperature, K; Liquid mixture 2 Pressure, kPa; Liquid mixture 2	Liquid mixture 2 Liquid mixture 1	Titration method Titration method Titration method	6
POMD	5 1 4	Mass fraction - 1 ; Liquid mixture 1	Mass fraction - 5; Liquid mixture 1	Pressure, kPa; Liquid mixture 1 Temperature, K; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	Titration method	16
POMD	5 1 4	Mass density, kg/m3 ; Liquid	Mass fraction - 5; Liquid Mass fraction - 1; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Vibrating tube method	6
POMD	5 1 4	Mass density, kg/m3 ; Liquid	Mass fraction - 5; Liquid Mass fraction - 1; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Vibrating tube method	6
POMD	5 1 4	Mass fraction - 5 ; Liquid mixture 2 Mass fraction - 5 ; Liquid mixture 1 Mass fraction - 1 ; Liquid mixture 1	Mass fraction - 1; Liquid mixture 2	Temperature, K; Liquid mixture 2 Pressure, kPa; Liquid mixture 2	Liquid mixture 2 Liquid mixture 1	Titration method Titration method Titration method	6
POMD	5 2 4	Mass fraction - 2 ; Liquid mixture 1	Mass fraction - 5; Liquid mixture 1	Pressure, kPa; Liquid mixture 1 Temperature, K; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	Titration method	13
POMD	5 2 4	Mass density, kg/m3 ; Liquid	Mass fraction - 5; Liquid Mass fraction - 2; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Vibrating tube method	6
POMD	5 2 4	Mass density, kg/m3 ; Liquid	Mass fraction - 5; Liquid Mass fraction - 2; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Vibrating tube method	6
POMD	5 2 4	Mass fraction - 2 ; Liquid mixture 2 Mass fraction - 2 ; Liquid mixture 1 Mass fraction - 5 ; Liquid mixture 1	Mass fraction - 5; Liquid mixture 2	Temperature, K; Liquid mixture 2 Pressure, kPa; Liquid mixture 2	Liquid mixture 2 Liquid mixture 1	Chromatography Chromatography Chromatography	6
POMD	5 3	Mass fraction - 5 ; Liquid mixture 1		Pressure, kPa; Liquid mixture 1 Temperature, K; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	Titration method	2
POMD	5 1	Mass fraction - 1 ; Liquid mixture 1		Pressure, kPa; Liquid mixture 1 Temperature, K; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	Titration method	2
POMD	5 4	Mass fraction - 5 ; Liquid mixture 1		Pressure, kPa; Liquid mixture 1 Temperature, K; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	Titration method	2

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Liquid-liquid equilibria for the aqueous mixture of C5 carboxylic acids and heavier than water solvents at T = 298.2 K

Shekarsaraee, Sina, mohamadi_zad, Forough

ABSTRACT