Mixture of Decanedioic acid, diethyl ester + Formic acid + Water

Name: Decanedioic acid, diethyl ester
InChI: InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3
InChI Key: ONKUXPIBXRRIDU-UHFFFAOYSA-N
Formula: C14H26O4
SMILES: CCOC(=O)CCCCCCCCC(=O)OCC
Mol. Weight (g/mol): 258.35
CAS: 110-40-7

Name: Formic acid
InChI: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
InChI Key: BDAGIHXWWSANSR-UHFFFAOYSA-N
Formula: CH2O2
SMILES: O=CO
Mol. Weight (g/mol): 46.03
CAS: 64-18-6

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 (2)

Mole fraction [ref]

Operational conditions:

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

Fixed	Measured
Mole fraction of Decanedioic acid, diethyl ester (1) - Liquid mixture 2	Mole fraction of Formic acid (2) - Liquid mixture 2	Mole fraction of Decanedioic acid, diethyl ester (1) - Liquid mixture 1	Mole fraction of Formic acid (2) - Liquid mixture 1
0.9734	0.0000	0.0001	0.0000
0.8196	0.1379	0.0001	0.0666
0.7743	0.1711	0.0001	0.0954
0.6559	0.2159	0.0001	0.1371
0.5338	0.2729	0.0001	0.1779
0.5090	0.2913	0.0001	0.2047
0.4389	0.3197	0.0004	0.2398
0.3748	0.3842	0.0006	0.2822
0.3240	0.4106	0.0008	0.3091
0.2557	0.4445	0.0015	0.3613
0.2161	0.4592	0.0027	0.3956

Mole fraction [ref]

Operational conditions:

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

Fixed	Measured
Mole fraction of Decanedioic acid, diethyl ester (1) - Liquid mixture 2	Mole fraction of Formic acid (2) - Liquid mixture 2	Mole fraction of Decanedioic acid, diethyl ester (1) - Liquid mixture 1	Mole fraction of Formic acid (2) - Liquid mixture 1
0.9734	0.0000	0.0001	0.0000
0.8196	0.1379	0.0001	0.0666
0.7743	0.1711	0.0001	0.0954
0.6559	0.2159	0.0001	0.1371
0.5338	0.2729	0.0001	0.1779
0.5090	0.2913	0.0001	0.2047
0.4389	0.3197	0.0004	0.2398
0.3748	0.3842	0.0006	0.2822
0.3240	0.4106	0.0008	0.3091
0.2557	0.4445	0.0015	0.3613
0.2161	0.4592	0.0027	0.3956

Sources

Modeling phase equilibria of ternary systems (water + formic acid + ester or alcohol) through UNIFAC-original, SERLAS, NRTL, NRTL-modified, and three-suffix Margules: Parameter estimation using genetic algorithm