Mixture of Theophylline + 2-Propanol + Water

Theophylline

Name
Theophylline
InChI
InChI=1S/C7H8N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3,(H,8,9);1H2
InChI Key
INQSMEFCAIHTJG-UHFFFAOYSA-N
Formula
C7H10N4O3
SMILES
Cn1c(=O)c2[nH]cnc2n(C)c1=O
Mol. Weight (g/mol)
180.17

2-Propanol

Name
2-Propanol
InChI
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
InChI Key
KFZMGEQAYNKOFK-UHFFFAOYSA-N
Formula
C3H8O
SMILES
CC(C)O
Mol. Weight (g/mol)
60.10
CAS
67-63-0

Water

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

  1. Mole fraction

Mole fraction of 2-Propanol (2) [ref]

Operational condition: Pressure, kPa = 100 (Liquid)

Fixed Measured
Temperature, K - Liquid Mole fraction of Water (3) - Liquid Mole fraction of 2-Propanol (2) - Liquid
278.15 0.4180 0.0015
278.15 0.5220 0.0016
278.15 0.6170 0.0017
278.15 0.7110 0.0016
278.15 0.7980 0.0014
278.15 0.8770 0.0009
278.15 1.0000 0.0002
283.15 0.4180 0.0018
283.15 0.5210 0.0021
283.15 0.6160 0.0021
283.15 0.7110 0.0021
283.15 0.7980 0.0018
283.15 0.8760 0.0012
283.15 1.0000 0.0003
288.15 0.4180 0.0022
288.15 0.5210 0.0024
288.15 0.6160 0.0026
288.15 0.7110 0.0026
288.15 0.7970 0.0022
288.15 0.8760 0.0015
288.15 1.0000 0.0004
293.15 0.5210 0.0031
293.15 0.6160 0.0032
293.15 0.7100 0.0032
293.15 0.7970 0.0028
293.15 0.8760 0.0020
293.15 0.9990 0.0005
298.15 0.5210 0.0037
298.15 0.6150 0.0041
298.15 0.7100 0.0040
298.15 0.7960 0.0036
298.15 0.8750 0.0027
298.15 0.9990 0.0006
303.15 0.5200 0.0047
303.15 0.6150 0.0051
303.15 0.7090 0.0052
303.15 0.7950 0.0047
303.15 0.8740 0.0036
303.15 0.9990 0.0008

Sources