ABSTRACT

The (solid-liquid) phase equilibria (SLE) of binary mixtures containing fragrance raw materials {heptan-2-one, or nonan-2-one, or undecan-2-one, or dodecan-2-one, or tridecan-2-one + octan-1-ol, or decan-1-ol, or dodecan-1-ol} were investigated. These systems have been measured by a dynamic method over a wide temperature range from (230 to 300) K and ambient pressure. All binary systems revealed simple eutectic mixtures with complete miscibility in the liquid phase. The experimental data were correlated by the UNIQUAC, NRTL, and Wilson equations, utilizing parameters derived from the SLE. The standard deviations of the solubility temperatures were (0.52, 0.52, and 0.46) K for the UNIQUAC, NRTL, and Wilson equations, respectively. The Mod. UNIFAC (Do) representation of the SLE with known, literature parameters has given very good results.

Compounds

#	Formula	Name
1	C7H14O	2-heptanone
2	C9H18O	2-nonanone
3	C11H22O	2-undecanone
4	C12H24O	2-dodecanone
5	C13H26O	2-tridecanone
6	C8H18O	octan-1-ol
7	C10H22O	decan-1-ol
8	C12H26O	dodecan-1-ol

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	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	1	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	1	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	VISOBS::UFactor:4	1
POMD	2	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	2	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	2	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	VISOBS::UFactor:4	1
POMD	3	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	3	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	3	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	VISOBS::UFactor:4	1
POMD	4	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	4	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	4	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	VISOBS::UFactor:4	1
POMD	5	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	5	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	5	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	VISOBS::UFactor:4	1
POMD	6	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	6	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	VISOBS::UFactor:4	1
POMD	7	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	7	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	VISOBS::UFactor:4	1
POMD	8	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	8	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	VISOBS::UFactor:4	1
POMD	1 6	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 1; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 1	VISOBS:UFactor:4	3
POMD	1 6	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 1; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 6	VISOBS:UFactor:4	17
POMD	1 7	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 1; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 7	VISOBS:UFactor:4	21
POMD	1 7	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 1; Liquid Pressure, kPa; Liquid		Liquid Crystal - 1	VISOBS:UFactor:4	1
POMD	1 8	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 1; Liquid Pressure, kPa; Liquid		Liquid Crystal - 1	VISOBS:UFactor:4	1
POMD	1 8	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 1; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 8	VISOBS:UFactor:4	18
POMD	6 2	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 2; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	VISOBS:UFactor:4	15
POMD	6 2	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 2; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 6	VISOBS:UFactor:4	9
POMD	7 2	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 2; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 7	VISOBS:UFactor:4	13
POMD	7 2	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 2; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	VISOBS:UFactor:4	3
POMD	8 2	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 2; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	VISOBS:UFactor:4	4
POMD	8 2	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 2; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 8	VISOBS:UFactor:4	11
POMD	6 3	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 3; Liquid Pressure, kPa; Liquid		Liquid Crystal - 6	VISOBS:UFactor:4	1
POMD	6 3	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 3; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 3	VISOBS:UFactor:4	20
POMD	3 7	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 3; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 7	VISOBS:UFactor:4	10
POMD	3 7	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 3; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 3	VISOBS:UFactor:4	17
POMD	3 8	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 3; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 8	VISOBS:UFactor:4	16
POMD	3 8	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 3; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 3	VISOBS:UFactor:4	6
POMD	6 4	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 4; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 6	VISOBS:UFactor:4	2
POMD	6 4	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 4; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 4	VISOBS:UFactor:4	19
POMD	7 4	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 4; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 7	VISOBS:UFactor:4	5
POMD	7 4	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 4; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 4	VISOBS:UFactor:4	15
POMD	8 4	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 4; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 8	VISOBS:UFactor:4	13
POMD	8 4	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 4; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 4	VISOBS:UFactor:4	11
POMD	6 5	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 5; Liquid Pressure, kPa; Liquid		Liquid Crystal - 6	VISOBS:UFactor:4	1
POMD	6 5	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 5; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 5	VISOBS:UFactor:4	21
POMD	7 5	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 5; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 7	VISOBS:UFactor:4	5
POMD	7 5	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 5; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 5	VISOBS:UFactor:4	21
POMD	8 5	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 5; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 8	VISOBS:UFactor:4	14
POMD	8 5	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 5; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 5	VISOBS:UFactor:4	14

Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Measurements, Correlations, and Mod. UNIFAC (Do) Prediction of (Solid-Liquid) Phase Equilibria Diagrams in Binary Systems (Aliphatic Ketone + an Alcohol)

Domanska, U.[Urszula], Paduszynski, K.[Kamil], Dabska, J.[Joanna]

ABSTRACT