- Name
- Acetone
- InChI
- InChI=1S/C3H6O/c1-3(2)4/h1-2H3
- InChI Key
- CSCPPACGZOOCGX-UHFFFAOYSA-N
- Formula
- C3H6O
- SMILES
- CC(C)=O
- Mol. Weight (g/mol)
- 58.08
- CAS
- 67-64-1
- Name
- Theobromine
- InChI
- InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
- InChI Key
- YAPQBXQYLJRXSA-UHFFFAOYSA-N
- Formula
- C7H8N4O2
- SMILES
- Cn1cnc2c1c(=O)[nH]c(=O)n2C
- Mol. Weight (g/mol)
- 180.16
- CAS
- 83-67-0
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Datasets
Mole fraction of Theobromine (2) [ref]
Operational condition: Pressure, kPa = 100 (Liquid)
| Temperature, K - Liquid | Mole fraction of Theobromine (2) - Liquid |
|---|---|
| 288.13 | 0.0000 |
| 297.99 | 0.0000 |
| 308.08 | 0.0000 |
| 318.07 | 0.0000 |
| 328.17 | 0.0001 |
Mole fraction of Theobromine (2) [ref]
Operational condition: Pressure, kPa = 100 (Liquid)
| Temperature, K - Liquid | Mole fraction of Theobromine (2) - Liquid |
|---|---|
| 288.13 | 0.0000 |
| 297.99 | 0.0000 |
| 308.08 | 0.0000 |
| 318.07 | 0.0000 |
| 328.17 | 0.0001 |