Mixture of Butanoic acid, 3-methyl- + Benzene, 1,1'-[oxybis(methylene)]bis- + Water

Name: Butanoic acid, 3-methyl-
InChI: InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChI Key: GWYFCOCPABKNJV-UHFFFAOYSA-N
Formula: C5H10O2
SMILES: CC(C)CC(=O)O
Mol. Weight (g/mol): 102.13
CAS: 503-74-2

Name: Benzene, 1,1'-[oxybis(methylene)]bis-
InChI: InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChI Key: MHDVGSVTJDSBDK-UHFFFAOYSA-N
Formula: C14H14O
SMILES: c1ccc(COCc2ccccc2)cc1
Mol. Weight (g/mol): 198.26
CAS: 103-50-4

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

Mole fraction (4)

Mole fraction of Butanoic acid, 3-methyl- (1) [ref]

Operational conditions:

Pressure, kPa = 101.3 (Liquid mixture 1)
Temperature, K = 298.2 (Liquid mixture 1)

Mole fraction of Water (3) - Liquid mixture 1	Mole fraction of Butanoic acid, 3-methyl- (1) - Liquid mixture 1
0.4985	0.5015
0.4150	0.4402
0.3410	0.3760
0.2961	0.3304
0.2332	0.2618
0.1539	0.1602
0.0632	0.0000
0.9996	0.0000
0.9893	0.0107

Mole fraction [ref]

Operational conditions:

Temperature, K = 298.2 (Liquid mixture 2)
Pressure, kPa = 101.3 (Liquid mixture 2)

Fixed	Measured
Mole fraction of Water (3) - Liquid mixture 2	Mole fraction of Butanoic acid, 3-methyl- (1) - Liquid mixture 2	Mole fraction of Butanoic acid, 3-methyl- (1) - Liquid mixture 1	Mole fraction of Water (3) - Liquid mixture 1
0.1282	0.0965	0.0040	0.9956
0.1805	0.1784	0.0053	0.9943
0.2461	0.2713	0.0060	0.9936
0.3261	0.3456	0.0067	0.9930
0.3814	0.3981	0.0072	0.9925

Mole fraction of Butanoic acid, 3-methyl- (1) [ref]

Operational conditions:

Pressure, kPa = 101.3 (Liquid mixture 1)
Temperature, K = 298.2 (Liquid mixture 1)

Mole fraction of Water (3) - Liquid mixture 1	Mole fraction of Butanoic acid, 3-methyl- (1) - Liquid mixture 1
0.4985	0.5015
0.4150	0.4402
0.3410	0.3760
0.2961	0.3304
0.2332	0.2618
0.1539	0.1602
0.0632	0.0000
0.9996	0.0000
0.9893	0.0107

Mole fraction [ref]

Operational conditions:

Temperature, K = 298.2 (Liquid mixture 2)
Pressure, kPa = 101.3 (Liquid mixture 2)

Fixed	Measured
Mole fraction of Water (3) - Liquid mixture 2	Mole fraction of Butanoic acid, 3-methyl- (1) - Liquid mixture 2	Mole fraction of Butanoic acid, 3-methyl- (1) - Liquid mixture 1	Mole fraction of Water (3) - Liquid mixture 1
0.1282	0.0965	0.0040	0.9956
0.1805	0.1784	0.0053	0.9943
0.2461	0.2713	0.0060	0.9936
0.3261	0.3456	0.0067	0.9930
0.3814	0.3981	0.0072	0.9925

Sources

Optimization and modeling of extraction equilibria of the type 2 ternary systems containing (water + isovaleric acid + solvent)