- InChI
- InChI=1S/C7H8N4O/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)
- InChI Key
- BMLKPGJBYUTIHT-UHFFFAOYSA-N
- Formula
- C7H8N4O
- SMILES
- CCOc1ncnc2nc[nH]c12
- Molecular Weight1
- 164.16
- CAS
- 17861-06-2
- Other Names
-
- 6-ethoxy-1H-purine
- 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 | 0.5332 | Relay (1.0) Calculated Property | |
| ΔfG° | 235.82 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 48.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 77.91 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.31 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.270 | Crippen Calculated Property | |
| McVol | 116.360 | ml/mol | McGowan Calculated Property |
| Pc | 4776.04 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 583.21 | K | Relay (1.0) Calculated Property |
| Tc | 856.50 | K | Relay (1.0) Calculated Property |
| Tfus | 452.22 | K | Relay (1.0) Calculated Property |
| Vc | 0.455 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Purine, 6-ethoxy-.
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
- Crippen Method
- McGowan Method
- NIST Webbook
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