Mixture of Benzenemethanol, «alpha»-methyl- + Butanoic acid, 3-methyl- + Water

Name: Benzenemethanol, «alpha»-methyl-
InChI: InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
InChI Key: WAPNOHKVXSQRPX-UHFFFAOYSA-N
Formula: C8H10O
SMILES: CC(O)c1ccccc1
Mol. Weight (g/mol): 122.16
CAS: 98-85-1

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: 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- (2) [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- (2) - Liquid mixture 1
0.4985	0.5015
0.4302	0.4179
0.3670	0.3214
0.3371	0.2440
0.2906	0.1521
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 Butanoic acid, 3-methyl- (2) - Liquid mixture 1	Mole fraction of Water (3) - Liquid mixture 1	Mole fraction of Water (3) - Liquid mixture 2	Mole fraction of Butanoic acid, 3-methyl- (2) - Liquid mixture 2
0.0051	0.9915	0.2885	0.1078
0.0073	0.9899	0.3198	0.2004
0.0084	0.9893	0.3525	0.2814
0.0093	0.9888	0.3935	0.3586
0.0098	0.9885	0.4183	0.4062

Mole fraction of Butanoic acid, 3-methyl- (2) [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- (2) - Liquid mixture 1
0.4985	0.5015
0.4302	0.4179
0.3670	0.3214
0.3371	0.2440
0.2906	0.1521
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 Butanoic acid, 3-methyl- (2) - Liquid mixture 1	Mole fraction of Water (3) - Liquid mixture 1	Mole fraction of Water (3) - Liquid mixture 2	Mole fraction of Butanoic acid, 3-methyl- (2) - Liquid mixture 2
0.0051	0.9915	0.2885	0.1078
0.0073	0.9899	0.3198	0.2004
0.0084	0.9893	0.3525	0.2814
0.0093	0.9888	0.3935	0.3586
0.0098	0.9885	0.4183	0.4062

Sources

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