- Name
- caffeine
- InChI
- InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
- InChI Key
- RYYVLZVUVIJVGH-UHFFFAOYSA-N
- Formula
- C8H10N4O2
- SMILES
- Cn1c(=O)c2c(ncn2C)n(C)c1=O
- Mol. Weight (g/mol)
- 194.19
- CAS
- 58-08-2
- Name
- Propanoic acid, 2-hydroxy-, ethyl ester
- InChI
- InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3
- InChI Key
- LZCLXQDLBQLTDK-UHFFFAOYSA-N
- Formula
- C5H10O3
- SMILES
- CCOC(=O)C(C)O
- Mol. Weight (g/mol)
- 118.13
- CAS
- 97-64-3
- 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 caffeine (1) [ref]
Operational condition: Pressure, kPa = 101.3 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Solvent: Mass fraction of Water (3) - Liquid | Temperature, K - Liquid | Mole fraction of caffeine (1) - Liquid |
| 0.0003 | 296.20 | 0.0144 |
| 0.0003 | 303.10 | 0.0198 |
| 0.0003 | 312.70 | 0.0253 |
| 0.0003 | 323.00 | 0.0319 |
| 0.0003 | 333.30 | 0.0414 |
| 0.0140 | 298.20 | 0.0192 |
| 0.0140 | 313.20 | 0.0305 |
| 0.0140 | 328.20 | 0.0418 |
| 0.0140 | 343.20 | 0.0508 |
Mole fraction of caffeine (1) [ref]
Operational condition: Pressure, kPa = 101.3 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Solvent: Mass fraction of Water (3) - Liquid | Temperature, K - Liquid | Mole fraction of caffeine (1) - Liquid |
| 0.0003 | 296.20 | 0.0144 |
| 0.0003 | 303.10 | 0.0198 |
| 0.0003 | 312.70 | 0.0253 |
| 0.0003 | 323.00 | 0.0319 |
| 0.0003 | 333.30 | 0.0414 |
| 0.0140 | 298.20 | 0.0192 |
| 0.0140 | 313.20 | 0.0305 |
| 0.0140 | 328.20 | 0.0418 |
| 0.0140 | 343.20 | 0.0508 |