ABSTRACT

The (liquid + liquid) and (solid + liquid) phase equilibria of nine binary mixtures containing fragrance raw materials (FRM) such as aliphatic ketones and compounds based on cyclohexane with water were investigated. The systems {2-heptanone, or 2-nonanone, or 2-undecanone, or 2-tridecanone, or cyclohexyl carboxylic acid (CCA), or cyclohexyl acetic acid (CAA), or 2-cyclohexyl ethanol (2CE) or cyclohexyl acetate (CA), or 2-cyclohexyl ethyl acetate (2CEA) + water (2)} have been measured by a dynamic method in wide range of temperatures from (290 to 360) K and ambient pressure. For all systems immiscibility in the liquid phase was detected. The experimental data was correlated by means of the NRTL equation, utilizing parameters derived from the (liquid + liquid) equilibrium. Additionally, the binary mixtures were predicted with the Mod. UNIFAC (Do) model, with known from literature parameters, with very good results.

Compounds

#	Formula	Name
1	C7H14O	2-heptanone
2	C9H18O	2-nonanone
3	C11H22O	2-undecanone
4	C13H26O	2-tridecanone
5	C7H12O2	cyclohexanecarboxylic acid
6	C8H14O2	cyclohexylethanoic acid
7	C8H16O	2-cyclohexylethanol
8	C8H14O2	cyclohexyl ethanoate
9	C10H18O2	cyclohexylethyl acetate
10	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 10	Liquid-liquid equilibrium temperature, K ; Liquid mixture 1	Mole fraction - 1; Liquid mixture 1	Pressure, kPa; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	VISOBS:UFactor:16	6
POMD	2 10	Liquid-liquid equilibrium temperature, K ; Liquid mixture 1	Mole fraction - 2; Liquid mixture 1	Pressure, kPa; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	VISOBS:UFactor:16	11
POMD	3 10	Liquid-liquid equilibrium temperature, K ; Liquid mixture 1	Mole fraction - 3; Liquid mixture 1	Pressure, kPa; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	VISOBS:UFactor:16	11
POMD	4 10	Liquid-liquid equilibrium temperature, K ; Liquid mixture 1	Mole fraction - 4; Liquid mixture 1	Pressure, kPa; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	VISOBS:UFactor:16	10
POMD	5 10	Liquid-liquid equilibrium temperature, K ; Liquid mixture 1	Mole fraction - 5; Liquid mixture 1	Pressure, kPa; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	VISOBS:UFactor:16	8
POMD	5 10	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 5; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 5	VISOBS	13
POMD	6 10	Liquid-liquid equilibrium temperature, K ; Liquid mixture 1	Mole fraction - 6; Liquid mixture 1	Pressure, kPa; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	VISOBS:UFactor:16	8
POMD	6 10	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 6; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 6	VISOBS	11
POMD	7 10	Liquid-liquid equilibrium temperature, K ; Liquid mixture 1	Mole fraction - 7; Liquid mixture 1	Pressure, kPa; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	VISOBS:UFactor:16	13
POMD	8 10	Liquid-liquid equilibrium temperature, K ; Liquid mixture 1	Mole fraction - 8; Liquid mixture 1	Pressure, kPa; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	VISOBS:UFactor:16	8
POMD	10 9	Liquid-liquid equilibrium temperature, K ; Liquid mixture 1	Mole fraction - 9; Liquid mixture 1	Pressure, kPa; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	VISOBS:UFactor:16	10

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Solubility of fragrance raw materials in water: Experimental study, correlations, and Mod. UNIFAC (Do) predictions

Domanska, U.[Urszula], Paduszynski, K.[Kamil], Niszczota, Z. K. K. ].[Zaneta K.]

ABSTRACT