ABSTRACT

The study covers the liquideliquid equilibrium (LLE) of the type 2 ternary systems (water + valeric acid + aromatic solvent) measured at T = (298.2 +- 0.1) K and P = (101.3 +- 0.7) kPa. The extraction efficiency of valeric acid by the aromatic solvents is better for xylene and chlorobenzene as compared to benzyl ether and 1-phenyl ethanol. An optimization algorithm utilizing the derivative variation method has been applied to the prediction of the optimization range of a type 2 LLE system. The capability of the proposed six optimization factors and two six-parameter models to represent conformably the optimum extraction field has been rigorously tested regarding the variation profile of the derivatives of the optimized quantity. A solvation energy relation SERLAS involving six physical descriptors has been implemented on the relevant systems, and checked for consistency in reproducing the observed performance. The deviation statistics obtained for SERLAS testify its ability to simulate accurately the observed performance with a mean error of 5.1%. The predictive capability of the UNIFAC-original model has been also studied.

Compounds

#	Formula	Name
1	C6H5Cl	chlorobenzene
2	C14H14O	dibenzyl ether
3	C8H10O	1-phenylethanol
4	C5H10O2	pentanoic acid
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	1	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	1	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	2	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	2	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	3	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	3	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	4	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	4	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	1 4 5	Mole fraction - 4 ; Liquid mixture 1 Mole fraction - 4 ; Liquid mixture 2 Mole fraction - 5 ; Liquid mixture 2	Mole fraction - 5; Liquid mixture 1	Temperature, K; Liquid mixture 2 Pressure, kPa; Liquid mixture 2	Liquid mixture 1 Liquid mixture 2	Titration method Titration method Titration method	7
POMD	2 4 5	Mole fraction - 4 ; Liquid mixture 2 Mole fraction - 4 ; Liquid mixture 1 Mole fraction - 5 ; Liquid mixture 1	Mole fraction - 5; Liquid mixture 2	Temperature, K; Liquid mixture 1 Pressure, kPa; Liquid mixture 1	Liquid mixture 2 Liquid mixture 1	Titration method Titration method Titration method	7
POMD	3 4 5	Mole fraction - 5 ; Liquid mixture 2 Mole fraction - 5 ; Liquid mixture 1 Mole fraction - 4 ; Liquid mixture 1	Mole fraction - 4; Liquid mixture 2	Temperature, K; Liquid mixture 1 Pressure, kPa; Liquid mixture 1	Liquid mixture 2 Liquid mixture 1	Titration method Titration method Titration method	7

Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Optimization of liquid-liquid equilibria of the type 2 ternary systems (water + valeric acid + aromatic solvent): Modeling through SERLAS

Senol, A.[Aynur]

ABSTRACT