ABSTRACT

Aggregation of several chemicals from biomass: furfural derived compounds (furfural, 5-methylfurfural, furfuryl alcohol and tetrahydrofurfuryl alcohol), lactate derived compounds (methyl lactate, ethyl lactate and butyl lactate), acrylate derived compound (methyl acrylate) and levulinate compounds (methyl levulinate, ethyl levulinate and butyl levulinate) in aqueous solution has been characterised at T = 298.15 K through density, q, speed of sound, u, and isentropic compressibilities, jS, measurements. In addition the standard Gibbs free energies of aggregation have been also calculated. Furthermore, in order to deepen insight the behaviour of these chemicals in aqueous solution, the solubility of these compounds has been measured at T = 298.15 K.

Compounds

#	Formula	Name
1	H2O	water
2	C5H4O2	2-furaldehyde
3	C6H6O2	5-methylfurfural
4	C5H6O2	2-hydroxymethylfuran
5	C5H10O2	2-tetrahydrofurylmethanol
6	C4H8O3	methyl 2-hydroxypropanoate
7	C5H10O3	DL-ethyl lactate
8	C7H14O3	butyl 2-hydroxypropanoate
9	C4H6O2	methyl propenoate
10	C6H10O3	methyl levulinate
11	C7H12O3	ethyl levulinate
12	C9H16O3	butyl levulinate

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	Vibrating tube method	1
POMD	2	Speed of sound, m/s ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Sing-around technique in a fixed-path interferometer	1
POMD	3	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	3	Speed of sound, m/s ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Sing-around technique in a fixed-path interferometer	1
POMD	4	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	4	Speed of sound, m/s ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Sing-around technique in a fixed-path interferometer	1
POMD	5	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	5	Speed of sound, m/s ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Sing-around technique in a fixed-path interferometer	1
POMD	6	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	6	Speed of sound, m/s ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Sing-around technique in a fixed-path interferometer	1
POMD	7	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	7	Speed of sound, m/s ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Sing-around technique in a fixed-path interferometer	1
POMD	8	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	8	Speed of sound, m/s ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Sing-around technique in a fixed-path interferometer	1
POMD	9	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	9	Speed of sound, m/s ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Sing-around technique in a fixed-path interferometer	1
POMD	10	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	10	Speed of sound, m/s ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Sing-around technique in a fixed-path interferometer	1
POMD	11	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	11	Speed of sound, m/s ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Sing-around technique in a fixed-path interferometer	1
POMD	12	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	12	Speed of sound, m/s ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Sing-around technique in a fixed-path interferometer	1
POMD	2 1	Mass fraction - 2 ; Liquid mixture 1	Temperature, K; Liquid mixture 1 Pressure, kPa; Liquid mixture 1		Liquid mixture 1 Liquid mixture 2	Titration method	1
POMD	2 1	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 2; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	22
POMD	2 1	Speed of sound, m/s ; Liquid	Molality, mol/kg - 2; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Sing-around technique in a fixed-path interferometer	22
POMD	3 1	Mass fraction - 3 ; Liquid mixture 1	Temperature, K; Liquid mixture 1 Pressure, kPa; Liquid mixture 1		Liquid mixture 1 Liquid mixture 2	Titration method	1
POMD	3 1	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 3; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	25
POMD	3 1	Speed of sound, m/s ; Liquid	Molality, mol/kg - 3; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Sing-around technique in a fixed-path interferometer	25
POMD	8 1	Mass fraction - 8 ; Liquid mixture 1	Temperature, K; Liquid mixture 1 Pressure, kPa; Liquid mixture 1		Liquid mixture 1 Liquid mixture 2	Titration method	1
POMD	8 1	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 8; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	20
POMD	8 1	Speed of sound, m/s ; Liquid	Molality, mol/kg - 8; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Sing-around technique in a fixed-path interferometer	20
POMD	9 1	Mass fraction - 9 ; Liquid mixture 1	Temperature, K; Liquid mixture 1 Pressure, kPa; Liquid mixture 1		Liquid mixture 1 Liquid mixture 2	Titration method	1
POMD	9 1	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 9; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	14
POMD	9 1	Speed of sound, m/s ; Liquid	Molality, mol/kg - 9; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Sing-around technique in a fixed-path interferometer	14
POMD	11 1	Mass fraction - 11 ; Liquid mixture 1	Temperature, K; Liquid mixture 1 Pressure, kPa; Liquid mixture 1		Liquid mixture 1 Liquid mixture 2	Titration method	1
POMD	11 1	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 11; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	19
POMD	11 1	Speed of sound, m/s ; Liquid	Molality, mol/kg - 11; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Sing-around technique in a fixed-path interferometer	19
POMD	12 1	Mass fraction - 12 ; Liquid mixture 1	Temperature, K; Liquid mixture 1 Pressure, kPa; Liquid mixture 1		Liquid mixture 1 Liquid mixture 2	Titration method	1
POMD	12 1	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 12; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	21
POMD	12 1	Speed of sound, m/s ; Liquid	Molality, mol/kg - 12; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Sing-around technique in a fixed-path interferometer	21
POMD	4 1	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 4; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	24
POMD	4 1	Speed of sound, m/s ; Liquid	Molality, mol/kg - 4; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Sing-around technique in a fixed-path interferometer	24
POMD	5 1	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 5; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	30
POMD	5 1	Speed of sound, m/s ; Liquid	Molality, mol/kg - 5; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Sing-around technique in a fixed-path interferometer	30
POMD	6 1	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 6; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	23
POMD	6 1	Speed of sound, m/s ; Liquid	Molality, mol/kg - 6; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Sing-around technique in a fixed-path interferometer	23
POMD	7 1	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 7; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	25
POMD	7 1	Speed of sound, m/s ; Liquid	Molality, mol/kg - 7; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Sing-around technique in a fixed-path interferometer	25
POMD	10 1	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 10; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	20
POMD	10 1	Speed of sound, m/s ; Liquid	Molality, mol/kg - 10; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Sing-around technique in a fixed-path interferometer	20

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Self-aggregation of liquids from biomass in aqueous solution

Lomba, L.[Laura], Giner, B.[Beatriz], Zuriaga, E.[Estefania], Moya, J.[Juana], Lafuente, C.[Carlos]

ABSTRACT