Mixture of Pentanoic acid, 4-oxo- + Hexanedioic acid, dimethyl ester + Water

Name: Pentanoic acid, 4-oxo-
InChI: InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
InChI Key: JOOXCMJARBKPKM-UHFFFAOYSA-N
Formula: C5H8O3
SMILES: CC(=O)CCC(=O)O
Mol. Weight (g/mol): 116.12
CAS: 123-76-2

Name: Hexanedioic acid, dimethyl ester
InChI: InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3
InChI Key: UDSFAEKRVUSQDD-UHFFFAOYSA-N
Formula: C8H14O4
SMILES: COC(=O)CCCCC(=O)OC
Mol. Weight (g/mol): 174.19
CAS: 627-93-0

Name: Water
InChI: InChI=1S/H2O/h1H2
InChI Key: XLYOFNOQVPJJNP-UHFFFAOYSA-N
Formula: H2O
SMILES: O
Mol. Weight (g/mol): 18.02
CAS: 7732-18-5

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Datasets

Mass fraction (4)

Mass fraction of Pentanoic acid, 4-oxo- (1) [ref]

Operational conditions:

Pressure, kPa = 101.3 (Liquid mixture 1)
Temperature, K = 298.15 (Liquid mixture 1)

Mass fraction of Water (3) - Liquid mixture 1	Mass fraction of Pentanoic acid, 4-oxo- (1) - Liquid mixture 1
0.0277	0.0593
0.0383	0.0000
0.0649	0.1058
0.0852	0.1613
0.1004	0.1973
0.1467	0.2533
0.1776	0.2901
0.2457	0.3203
0.3761	0.3355
0.5382	0.2995
0.6230	0.2667
0.7118	0.2075
0.7588	0.1739
0.8436	0.1091
0.9085	0.0515
0.9700	0.0000

Mass fraction [ref]

Operational conditions:

Temperature, K = 298.15 (Liquid mixture 2)
Pressure, kPa = 101.3 (Liquid mixture 2)

Fixed	Measured
Mass fraction of Pentanoic acid, 4-oxo- (1) - Liquid mixture 1	Mass fraction of Water (3) - Liquid mixture 1	Mass fraction of Water (3) - Liquid mixture 2	Mass fraction of Pentanoic acid, 4-oxo- (1) - Liquid mixture 2
0.0590	0.9050	0.0240	0.0410
0.1020	0.8600	0.0250	0.0650
0.1420	0.8090	0.0440	0.1070
0.1900	0.7300	0.0790	0.1510
0.2240	0.7000	0.0940	0.1860

Mass fraction of Pentanoic acid, 4-oxo- (1) [ref]

Operational conditions:

Pressure, kPa = 101.3 (Liquid mixture 1)
Temperature, K = 298.15 (Liquid mixture 1)

Mass fraction of Water (3) - Liquid mixture 1	Mass fraction of Pentanoic acid, 4-oxo- (1) - Liquid mixture 1
0.0277	0.0593
0.0383	0.0000
0.0649	0.1058
0.0852	0.1613
0.1004	0.1973
0.1467	0.2533
0.1776	0.2901
0.2457	0.3203
0.3761	0.3355
0.5382	0.2995
0.6230	0.2667
0.7118	0.2075
0.7588	0.1739
0.8436	0.1091
0.9085	0.0515
0.9700	0.0000

Mass fraction [ref]

Operational conditions:

Temperature, K = 298.15 (Liquid mixture 2)
Pressure, kPa = 101.3 (Liquid mixture 2)

Fixed	Measured
Mass fraction of Pentanoic acid, 4-oxo- (1) - Liquid mixture 1	Mass fraction of Water (3) - Liquid mixture 1	Mass fraction of Water (3) - Liquid mixture 2	Mass fraction of Pentanoic acid, 4-oxo- (1) - Liquid mixture 2
0.0590	0.9050	0.0240	0.0410
0.1020	0.8600	0.0250	0.0650
0.1420	0.8090	0.0440	0.1070
0.1900	0.7300	0.0790	0.1510
0.2240	0.7000	0.0940	0.1860

Sources

Phase equilibria of (water + levulinic acid + dibasic esters) ternary systems