- 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
- Name
- Methyl Alcohol
- InChI
- InChI=1S/CH4O/c1-2/h2H,1H3
- InChI Key
- OKKJLVBELUTLKV-UHFFFAOYSA-N
- Formula
- CH4O
- SMILES
- CO
- Mol. Weight (g/mol)
- 32.04
- CAS
- 67-56-1
- 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 of Methyl Alcohol (2) [ref]
Operational condition: Pressure, kPa = 100 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Temperature, K - Liquid | Mole fraction of Water (3) - Liquid | Mole fraction of Methyl Alcohol (2) - Liquid |
| 278.15 | 0.3990 | 0.0012 |
| 278.15 | 0.4990 | 0.0011 |
| 278.15 | 0.5990 | 0.0008 |
| 278.15 | 0.7000 | 0.0006 |
| 278.15 | 0.8020 | 0.0004 |
| 278.15 | 0.9000 | 0.0003 |
| 278.15 | 1.0000 | 0.0002 |
| 283.15 | 0.5000 | 0.0014 |
| 283.15 | 0.6000 | 0.0012 |
| 283.15 | 0.6980 | 0.0009 |
| 283.15 | 0.7980 | 0.0006 |
| 283.15 | 0.8990 | 0.0004 |
| 283.15 | 1.0000 | 0.0003 |
| 288.15 | 0.4990 | 0.0018 |
| 288.15 | 0.5980 | 0.0015 |
| 288.15 | 0.6990 | 0.0012 |
| 288.15 | 0.8010 | 0.0008 |
| 288.15 | 0.8990 | 0.0006 |
| 288.15 | 1.0000 | 0.0004 |
| 293.15 | 0.6000 | 0.0020 |
| 293.15 | 0.7000 | 0.0016 |
| 293.15 | 0.7960 | 0.0011 |
| 293.15 | 0.8960 | 0.0008 |
| 293.15 | 0.9990 | 0.0005 |
| 298.15 | 0.6000 | 0.0026 |
| 298.15 | 0.6980 | 0.0021 |
| 298.15 | 0.7990 | 0.0014 |
| 298.15 | 0.8990 | 0.0010 |
| 298.15 | 0.9990 | 0.0006 |
| 303.15 | 0.5970 | 0.0034 |
| 303.15 | 0.6980 | 0.0028 |
| 303.15 | 0.8010 | 0.0019 |
| 303.15 | 0.8990 | 0.0013 |
| 303.15 | 0.9990 | 0.0008 |