- Name
- 1-Octanol
- InChI
- InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
- InChI Key
- KBPLFHHGFOOTCA-UHFFFAOYSA-N
- Formula
- C8H18O
- SMILES
- CCCCCCCCO
- Mol. Weight (g/mol)
- 130.23
- CAS
- 111-87-5
- 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 |
|---|---|
| 293.15 | 0.0002 |
| 298.15 | 0.0004 |
| 308.15 | 0.0006 |
| 318.15 | 0.0008 |
Mole fraction of Theobromine (2) [ref]
Operational condition: Pressure, kPa = 100 (Liquid)
| Temperature, K - Liquid | Mole fraction of Theobromine (2) - Liquid |
|---|---|
| 293.15 | 0.0002 |
| 298.15 | 0.0004 |
| 308.15 | 0.0006 |
| 318.15 | 0.0008 |