- InChI
- InChI=1S/C9H12N4O2/c1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h5H,4H2,1-3H3
- InChI Key
- KRVVZPXPQUPXJE-UHFFFAOYSA-N
- Formula
- C9H12N4O2
- SMILES
- CCn1c(=O)c2c(ncn2C)n(C)c1=O
- Molecular Weight1
- 208.22
- 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 | 0.6773 | Relay (... Calculated Property | |
| ΔfG° | 185.32 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -201.02 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 90.01 | kJ/mol | Relay (... Calculated Property |
| IE | 8.21 | eV | Relay (... Calculated Property |
| log10WS | -0.72 | Rytting... | |
| logPoct/wat | -0.546 | Crippen Calculated Property | |
| McVol | 150.410 | ml/mol | McGowan Calculated Property |
| Pc | 3059.48 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 614.48 | K | Relay (... Calculated Property |
| Tc | 893.39 | K | Relay (... Calculated Property |
| Tfus | 504.49 | K | Relay (... Calculated Property |
| Vc | 0.604 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 1-Ethyltheobromine.
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
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
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