Mixture of Methyl Isobutyl Ketone + 5-Hydroxymethylfurfural + Water

Name: Methyl Isobutyl Ketone
InChI: InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
InChI Key: NTIZESTWPVYFNL-UHFFFAOYSA-N
Formula: C6H12O
SMILES: CC(=O)CC(C)C
Mol. Weight (g/mol): 100.16
CAS: 108-10-1

Name: 5-Hydroxymethylfurfural
InChI: InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
InChI Key: NOEGNKMFWQHSLB-UHFFFAOYSA-N
Formula: C6H6O3
SMILES: O=Cc1ccc(CO)o1
Mol. Weight (g/mol): 126.11
CAS: 67-47-0

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

Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Datasets

Mass fraction (6)

Mass fraction [ref]

Operational conditions:

Temperature, K = 313.15 (Liquid mixture 2)
Pressure, kPa = 101 (Liquid mixture 2)

Fixed	Measured
Mass fraction of 5-Hydroxymethylfurfural (2) - Liquid mixture 2	Mass fraction of Methyl Isobutyl Ketone (1) - Liquid mixture 2	Mass fraction of 5-Hydroxymethylfurfural (2) - Liquid mixture 1	Mass fraction of Methyl Isobutyl Ketone (1) - Liquid mixture 1
0.0230	0.0135	0.0339	0.9403
0.0426	0.0142	0.0587	0.9115
0.0722	0.0157	0.0931	0.8670
0.0911	0.0166	0.1128	0.8491
0.1102	0.0194	0.1272	0.8351
0.1596	0.0233	0.1752	0.7809
0.2037	0.0312	0.2138	0.7297
0.2688	0.0313	0.2601	0.6633

Mass fraction [ref]

Operational conditions:

Temperature, K = 298.15 (Liquid mixture 2)
Pressure, kPa = 101 (Liquid mixture 2)

Fixed	Measured
Mass fraction of 5-Hydroxymethylfurfural (2) - Liquid mixture 2	Mass fraction of Methyl Isobutyl Ketone (1) - Liquid mixture 2	Mass fraction of Methyl Isobutyl Ketone (1) - Liquid mixture 1	Mass fraction of 5-Hydroxymethylfurfural (2) - Liquid mixture 1
0.0142	0.9570	0.0202	0.0118
0.0287	0.9407	0.0208	0.0236
0.0429	0.9246	0.0221	0.0353
0.0575	0.9080	0.0227	0.0468
0.0721	0.8910	0.0235	0.0576
0.0872	0.8739	0.0246	0.0689
0.1027	0.8564	0.0258	0.0793

Temperature, K x Mass fraction [ref]

Operational condition: Pressure, kPa = 100 (Liquid mixture 2)

Fixed		Measured
Temperature, K - Liquid mixture 1	Mass fraction of 5-Hydroxymethylfurfural (2) - Liquid mixture 2	Mass fraction of Methyl Isobutyl Ketone (1) - Liquid mixture 2	Mass fraction of Methyl Isobutyl Ketone (1) - Liquid mixture 1	Mass fraction of 5-Hydroxymethylfurfural (2) - Liquid mixture 1
313.15	0.1490	0.8390	0.0320	0.1310
323.15	0.0370	0.9250	0.0160	0.0290
333.15	0.1450	0.8290	0.0220	0.1310
333.15	0.1240	0.8450	0.0190	0.1030
333.15	0.0920	0.8710	0.0180	0.0740
333.15	0.0600	0.8980	0.0170	0.0510
333.15	0.0340	0.9100	0.0150	0.0280
313.15	0.1160	0.8620	0.0200	0.1000
313.15	0.0900	0.8870	0.0190	0.0730
313.15	0.0590	0.9130	0.0180	0.0490
313.15	0.0360	0.9350	0.0160	0.0270
323.15	0.1490	0.8300	0.0260	0.1290
323.15	0.1160	0.8560	0.0200	0.0920
323.15	0.0950	0.8730	0.0160	0.0760
323.15	0.0600	0.9030	0.0170	0.0510

Mass fraction [ref]

Operational conditions:

Temperature, K = 313.15 (Liquid mixture 2)
Pressure, kPa = 101 (Liquid mixture 2)

Fixed	Measured
Mass fraction of 5-Hydroxymethylfurfural (2) - Liquid mixture 2	Mass fraction of Methyl Isobutyl Ketone (1) - Liquid mixture 2	Mass fraction of 5-Hydroxymethylfurfural (2) - Liquid mixture 1	Mass fraction of Methyl Isobutyl Ketone (1) - Liquid mixture 1
0.0230	0.0135	0.0339	0.9403
0.0426	0.0142	0.0587	0.9115
0.0722	0.0157	0.0931	0.8670
0.0911	0.0166	0.1128	0.8491
0.1102	0.0194	0.1272	0.8351
0.1596	0.0233	0.1752	0.7809
0.2037	0.0312	0.2138	0.7297
0.2688	0.0313	0.2601	0.6633

Mass fraction [ref]

Operational conditions:

Temperature, K = 298.15 (Liquid mixture 2)
Pressure, kPa = 101 (Liquid mixture 2)

Fixed	Measured
Mass fraction of 5-Hydroxymethylfurfural (2) - Liquid mixture 2	Mass fraction of Methyl Isobutyl Ketone (1) - Liquid mixture 2	Mass fraction of Methyl Isobutyl Ketone (1) - Liquid mixture 1	Mass fraction of 5-Hydroxymethylfurfural (2) - Liquid mixture 1
0.0142	0.9570	0.0202	0.0118
0.0287	0.9407	0.0208	0.0236
0.0429	0.9246	0.0221	0.0353
0.0575	0.9080	0.0227	0.0468
0.0721	0.8910	0.0235	0.0576
0.0872	0.8739	0.0246	0.0689
0.1027	0.8564	0.0258	0.0793

Temperature, K x Mass fraction [ref]

Operational condition: Pressure, kPa = 100 (Liquid mixture 2)

Fixed		Measured
Temperature, K - Liquid mixture 1	Mass fraction of 5-Hydroxymethylfurfural (2) - Liquid mixture 2	Mass fraction of Methyl Isobutyl Ketone (1) - Liquid mixture 2	Mass fraction of Methyl Isobutyl Ketone (1) - Liquid mixture 1	Mass fraction of 5-Hydroxymethylfurfural (2) - Liquid mixture 1
313.15	0.1490	0.8390	0.0320	0.1310
323.15	0.0370	0.9250	0.0160	0.0290
333.15	0.1450	0.8290	0.0220	0.1310
333.15	0.1240	0.8450	0.0190	0.1030
333.15	0.0920	0.8710	0.0180	0.0740
333.15	0.0600	0.8980	0.0170	0.0510
333.15	0.0340	0.9100	0.0150	0.0280
313.15	0.1160	0.8620	0.0200	0.1000
313.15	0.0900	0.8870	0.0190	0.0730
313.15	0.0590	0.9130	0.0180	0.0490
313.15	0.0360	0.9350	0.0160	0.0270
323.15	0.1490	0.8300	0.0260	0.1290
323.15	0.1160	0.8560	0.0200	0.0920
323.15	0.0950	0.8730	0.0160	0.0760
323.15	0.0600	0.9030	0.0170	0.0510

Sources