ABSTRACT

Liquid-liquid equilibrium (LLE) data was very important for the process design and optimization of 5-hydroxymethylfurfural (5-HMF) production. To provide this fundamental data, experimental liquid-liquid equilibrium data for ternary systems, {water+5-HMF+1-butanol}, {water+5-HMF+isobutanol} and {water+5-HMF+methyl isobutyl ketone}, were measured at 313.15 K, 323.15 K and 333.15 K. Partition coefficients were used to assess the extraction capacity of organic solvents in the biphasic systems. 1-butanol and isobutanol were desirable extractants with good extraction performance and environmental benign properties. The NRTL model was used to correlate the experimental data and the binary interaction parameters were obtained. The average relative deviation (ARD) was lower than 10%.

Compounds

#	Formula	Name
1	C6H6O3	5-(hydroxymethyl)furan-2-carbaldehyde
2	H2O	water
3	C4H10O	butan-1-ol
4	C4H10O	2-methyl-1-propanol
5	C6H12O	4-methylpentan-2-one
6	C2H3N	acetonitrile
7	C9H12	isopropylbenzene
8	CH4O	methanol
9	C3H7NO	dimethylformamide

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	2	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Buoyancy - hydrostatic balance	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	Buoyancy - hydrostatic balance	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	Buoyancy - hydrostatic balance	1
POMD	4	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	5	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Buoyancy - hydrostatic balance	1
POMD	5	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	6	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Buoyancy - hydrostatic balance	1
POMD	6	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	7	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Buoyancy - hydrostatic balance	1
POMD	7	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	8	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Buoyancy - hydrostatic balance	1
POMD	8	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	9	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Buoyancy - hydrostatic balance	1
POMD	9	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	2 1 3	Mass fraction - 1 ; Liquid mixture 2 Mass fraction - 3 ; Liquid mixture 1 Mass fraction - 1 ; Liquid mixture 1	Temperature, K; Liquid mixture 1 Mass fraction - 3; Liquid mixture 2	Pressure, kPa; Liquid mixture 2	Liquid mixture 2 Liquid mixture 1	Chromatography Chromatography Chromatography	15
POMD	2 1 5	Mass fraction - 5 ; Liquid mixture 2 Mass fraction - 5 ; Liquid mixture 1 Mass fraction - 1 ; Liquid mixture 1	Temperature, K; Liquid mixture 1 Mass fraction - 1; Liquid mixture 2	Pressure, kPa; Liquid mixture 2	Liquid mixture 2 Liquid mixture 1	Chromatography Chromatography Chromatography	15
POMD	2 1 4	Mass fraction - 1 ; Liquid mixture 1 Mass fraction - 4 ; Liquid mixture 2 Mass fraction - 1 ; Liquid mixture 2	Temperature, K; Liquid mixture 2 Mass fraction - 4; Liquid mixture 1	Pressure, kPa; Liquid mixture 2	Liquid mixture 1 Liquid mixture 2	Chromatography Chromatography Chromatography	15

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

Liquid-Liquid Equilibrium for Ternary Systems, Water + 5-Hydroxymethylfurfural + (1-Butanol, Isobutanol, Methyl Isobutyl Ketone), at 313.15, 323.15, and 333.15 K

Zhang, Yongzhao, Guo, Xia, Xu, Jian, Wu, Yuxiang, Lu, Meizhen

ABSTRACT