- InChI
- InChI=1S/C9H12N4O2/c1-4-13-5-10-7-6(13)8(14)12(3)9(15)11(7)2/h5H,4H2,1-3H3
- InChI Key
- RPOQNHMXOPWCEK-UHFFFAOYSA-N
- Formula
- C9H12N4O2
- SMILES
- CCn1cnc2c1c(=O)n(C)c(=O)n2C
- Molecular Weight1
- 208.22
- CAS
- 23043-88-1
- Other Names
-
- 7-Ethyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
- 7-Ethyl-1,3-dimethylxanthine
- 7-Ethyltheophylline
- Ethylteofyllin
- Ethyltheophylline
- NSC 515485
- Theophylline, 7-ethyl-
- 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.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6737 | Relay (1.0) Calculated Property | |
| ΔfG° | 179.36 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -223.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 89.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.12 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.76 | Rytting (2005) | |
| logPoct/wat | -0.546 | Crippen Calculated Property | |
| McVol | 150.410 | ml/mol | McGowan Calculated Property |
| Pc | 3080.82 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 608.83 | K | Relay (1.0) Calculated Property |
| Tc | 891.78 | K | Relay (1.0) Calculated Property |
| Tfus | 482.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.602 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1H-Purine-2,6-dione, 7-ethyl-3,7-dihydro-1,3-dimethyl-.
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
- 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. Take the time to validate and double check the source of the data.