- 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-Dimethylxanthine
- 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
- Diurobromine
- NSC 5039
- SC 15090
- Santheose
- Teobromin
- Theosalvose
- Theostene
- Thesal
- Thesodate
- Xanthine, 3,7-dimethyl-
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6393 | Relay (1.0) Calculated Property | |
| ΔfG° | 140.13 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -168.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 100.32 | kJ/mol | Relay (1.0) Calculated Property |
| 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 |
| Pc | 4783.78 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 618.87 | K | Relay (1.0) Calculated Property |
| Tc | 921.56 | K | Relay (1.0) Calculated Property |
| Tfus | 627.90 | K | Aq. Solubility Prediction |
| Vc | 0.484 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Theobromine.
Mixtures
- Theobromine + Water
- Ethanol + Theobromine
- 1-Octanol + Theobromine
- Theobromine + Methyl Alcohol
- 1-Propanol + Theobromine
- Ethyl Acetate + Theobromine
- Acetone + Theobromine
- Magnesium chloride + Theobromine + Water
- sodium 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
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