- 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
- Molecular Weight1
- 180.16
- CAS
- 83-67-0
- Other Names
-
- 1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
- 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
- 3,7-dimethylxanthine
- NSC 5039
- SC 15090
- Teobromin
- Theosalvose
- Theostene
- Thesal
- Thesodate
- Xanthine, 3,7-dimethyl-
- diurobromine
- santheose
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| IE | 8.46 | eV | Relay (1.0) Calculated Property |
| log10WS | [-2.59; -2.52] |
|
|
| log10WS | -2.59 | Aq. Solubility Prediction | |
| log10WS | -2.52 | Estimated Solubility | |
| logPoct/wat | -1.522 | Crippen Calculated Property | |
| McVol | 122.230 | ml/mol | McGowan Calculated Property |
| Tfus | 627.90 | K | Aq. Solubility Prediction |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Similar Compounds
Find more compounds similar to Theobromine.
Mixtures
- Theobromine + Water
- Ethanol + Theobromine
- 1-Octanol + Theobromine
- sodium chloride + Theobromine + Water
- Theobromine + Methyl Alcohol
- 1-Propanol + Theobromine
- Ethyl Acetate + Theobromine
- Acetone + Theobromine
- Magnesium chloride + Theobromine + Water
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Equilibrium partitioning of drug molecules between aqueous and amino acid ester-based ionic liquids
- The physicochemical properties and solubility of pharmaceuticals - Methyl xanthines
- Volumetric, Viscometric and Spectroscopic Approach to Study the Solvation Behavior of Xanthine Drugs in Aqueous Solutions of NaCl at T = 288.15 318.15 K and at p = 101.325 kPa
- Measurement and Correlation of Solubility of Theobromine, Theophylline, and Caffeine in Water and Organic Solvents at Various Temperatures
- Volumetric, Viscometric, and 1H NMR Studies on Caffeine, Theophylline, and Theobromine in Aqueous Solutions of MgCl2 at Temperatures T = (288.15 to 318.15) K and at Pressure p = 101.3 kPa
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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