Mixture of Isobutyl acetate + Heptane + Simvastatin

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Isobutyl acetate

Name
Isobutyl acetate
InChI
InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
InChI Key
GJRQTCIYDGXPES-UHFFFAOYSA-N
Formula
C6H12O2
SMILES
CC(=O)OCC(C)C
Mol. Weight (g/mol)
116.16
CAS
110-19-0

Heptane

Name
Heptane
InChI
InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
InChI Key
IMNFDUFMRHMDMM-UHFFFAOYSA-N
Formula
C7H16
SMILES
CCCCCCC
Mol. Weight (g/mol)
100.20
CAS
142-82-5

Simvastatin

Name
Simvastatin
InChI
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3
InChI Key
RYMZZMVNJRMUDD-UHFFFAOYSA-N
Formula
C25H38O5
SMILES
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
Mol. Weight (g/mol)
418.57
CAS
79902-63-9
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Datasets

  1. Mole fraction (2)

Mole fraction of Simvastatin (3) [ref]

Operational condition: Pressure, kPa = 100 (Liquid)

Fixed Measured
Temperature, K - Liquid Solvent: Mole fraction of Heptane (2) - Liquid Mole fraction of Simvastatin (3) - Liquid
278.15 0.0000 0.0164
283.15 0.0000 0.0197
288.15 0.0000 0.0239
293.15 0.0000 0.0282
298.15 0.0000 0.0328
303.15 0.0000 0.0393
308.15 0.0000 0.0501
278.15 0.0920 0.0137
283.15 0.0920 0.0161
288.15 0.0920 0.0183
293.15 0.0920 0.0211
298.15 0.0920 0.0247
303.15 0.0920 0.0291
308.15 0.0920 0.0355
278.15 0.1150 0.0130
283.15 0.1150 0.0149
288.15 0.1150 0.0171
293.15 0.1150 0.0196
298.15 0.1150 0.0227
303.15 0.1150 0.0271
308.15 0.1150 0.0330
278.15 0.1540 0.0115
283.15 0.1540 0.0140
288.15 0.1540 0.0156
293.15 0.1540 0.0176
298.15 0.1540 0.0209
303.15 0.1540 0.0249
308.15 0.1540 0.0292
278.15 0.2330 0.0091
283.15 0.2330 0.0110
288.15 0.2330 0.0129
293.15 0.2330 0.0158
298.15 0.2330 0.0175
303.15 0.2330 0.0205
308.15 0.2330 0.0250
278.15 0.3530 0.0069
283.15 0.3530 0.0078
288.15 0.3530 0.0095
293.15 0.3530 0.0120
298.15 0.3530 0.0135
303.15 0.3530 0.0160
308.15 0.3530 0.0195
278.15 0.4760 0.0046
283.15 0.4760 0.0053
288.15 0.4760 0.0064
293.15 0.4760 0.0081
298.15 0.4760 0.0093
303.15 0.4760 0.0109
308.15 0.4760 0.0134
278.15 0.6030 0.0028
283.15 0.6030 0.0031
288.15 0.6030 0.0037
293.15 0.6030 0.0045
298.15 0.6030 0.0054
303.15 0.6030 0.0062
308.15 0.6030 0.0073
278.15 0.7140 0.0011
283.15 0.7140 0.0013
288.15 0.7140 0.0015
293.15 0.7140 0.0018
298.15 0.7140 0.0021
303.15 0.7140 0.0024
308.15 0.7140 0.0026
278.15 0.8200 0.0004
283.15 0.8200 0.0005
288.15 0.8200 0.0006
293.15 0.8200 0.0008
298.15 0.8200 0.0009
303.15 0.8200 0.0010
308.15 0.8200 0.0011
278.15 0.8640 0.0003
283.15 0.8640 0.0003
288.15 0.8640 0.0004
293.15 0.8640 0.0004
298.15 0.8640 0.0005
303.15 0.8640 0.0006
308.15 0.8640 0.0007
278.15 0.8910 0.0002
283.15 0.8910 0.0002
288.15 0.8910 0.0003
293.15 0.8910 0.0003
298.15 0.8910 0.0004
303.15 0.8910 0.0004
308.15 0.8910 0.0005

Mole fraction of Simvastatin (3) [ref]

Operational condition: Pressure, kPa = 100 (Liquid)

Fixed Measured
Temperature, K - Liquid Solvent: Mole fraction of Heptane (2) - Liquid Mole fraction of Simvastatin (3) - Liquid
278.15 0.0000 0.0164
283.15 0.0000 0.0197
288.15 0.0000 0.0239
293.15 0.0000 0.0282
298.15 0.0000 0.0328
303.15 0.0000 0.0393
308.15 0.0000 0.0501
278.15 0.0920 0.0137
283.15 0.0920 0.0161
288.15 0.0920 0.0183
293.15 0.0920 0.0211
298.15 0.0920 0.0247
303.15 0.0920 0.0291
308.15 0.0920 0.0355
278.15 0.1150 0.0130
283.15 0.1150 0.0149
288.15 0.1150 0.0171
293.15 0.1150 0.0196
298.15 0.1150 0.0227
303.15 0.1150 0.0271
308.15 0.1150 0.0330
278.15 0.1540 0.0115
283.15 0.1540 0.0140
288.15 0.1540 0.0156
293.15 0.1540 0.0176
298.15 0.1540 0.0209
303.15 0.1540 0.0249
308.15 0.1540 0.0292
278.15 0.2330 0.0091
283.15 0.2330 0.0110
288.15 0.2330 0.0129
293.15 0.2330 0.0158
298.15 0.2330 0.0175
303.15 0.2330 0.0205
308.15 0.2330 0.0250
278.15 0.3530 0.0069
283.15 0.3530 0.0078
288.15 0.3530 0.0095
293.15 0.3530 0.0120
298.15 0.3530 0.0135
303.15 0.3530 0.0160
308.15 0.3530 0.0195
278.15 0.4760 0.0046
283.15 0.4760 0.0053
288.15 0.4760 0.0064
293.15 0.4760 0.0081
298.15 0.4760 0.0093
303.15 0.4760 0.0109
308.15 0.4760 0.0134
278.15 0.6030 0.0028
283.15 0.6030 0.0031
288.15 0.6030 0.0037
293.15 0.6030 0.0045
298.15 0.6030 0.0054
303.15 0.6030 0.0062
308.15 0.6030 0.0073
278.15 0.7140 0.0011
283.15 0.7140 0.0013
288.15 0.7140 0.0015
293.15 0.7140 0.0018
298.15 0.7140 0.0021
303.15 0.7140 0.0024
308.15 0.7140 0.0026
278.15 0.8200 0.0004
283.15 0.8200 0.0005
288.15 0.8200 0.0006
293.15 0.8200 0.0008
298.15 0.8200 0.0009
303.15 0.8200 0.0010
308.15 0.8200 0.0011
278.15 0.8640 0.0003
283.15 0.8640 0.0003
288.15 0.8640 0.0004
293.15 0.8640 0.0004
298.15 0.8640 0.0005
303.15 0.8640 0.0006
308.15 0.8640 0.0007
278.15 0.8910 0.0002
283.15 0.8910 0.0002
288.15 0.8910 0.0003
293.15 0.8910 0.0003
298.15 0.8910 0.0004
303.15 0.8910 0.0004
308.15 0.8910 0.0005

Sources