Mixture of Benzene, chloro- + Butanoic acid, 3-methyl- + Water

Name: Benzene, chloro-
InChI: InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
InChI Key: MVPPADPHJFYWMZ-UHFFFAOYSA-N
Formula: C6H5Cl
SMILES: Clc1ccccc1
Mol. Weight (g/mol): 112.56
CAS: 108-90-7

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
0.3346	0.3894
0.2271	0.2842
0.1550	0.2051
0.1015	0.1402
0.0610	0.0840
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- (2) - Liquid mixture 2	Mole fraction of Butanoic acid, 3-methyl- (2) - Liquid mixture 1	Mole fraction of Water (3) - Liquid mixture 1
0.0814	0.1045	0.0036	0.9960
0.1503	0.1894	0.0042	0.9955
0.2175	0.2567	0.0051	0.9946
0.2862	0.3287	0.0057	0.9940
0.3674	0.3976	0.0068	0.9929

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
0.3346	0.3894
0.2271	0.2842
0.1550	0.2051
0.1015	0.1402
0.0610	0.0840
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- (2) - Liquid mixture 2	Mole fraction of Butanoic acid, 3-methyl- (2) - Liquid mixture 1	Mole fraction of Water (3) - Liquid mixture 1
0.0814	0.1045	0.0036	0.9960
0.1503	0.1894	0.0042	0.9955
0.2175	0.2567	0.0051	0.9946
0.2862	0.3287	0.0057	0.9940
0.3674	0.3976	0.0068	0.9929

Sources

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