- InChI
- InChI=1S/C13H12N4O/c1-18-13-11-12(14-8-15-13)16-9-17(11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
- InChI Key
- AQEQMZIQUIYEOE-UHFFFAOYSA-N
- Formula
- C13H12N4O
- SMILES
- COc1ncnc2ncn(Cc3ccccc3)c12
- Molecular Weight1
- 240.26
- CAS
- 21802-76-6
- 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 | 0.6144 | Relay (1.0) Calculated Property | |
| ΔfG° | 404.13 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 235.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 93.45 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.64 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.47 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.883 | Crippen Calculated Property | |
| McVol | 177.140 | ml/mol | McGowan Calculated Property |
| Pc | 3581.07 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 657.67 | K | Relay (1.0) Calculated Property |
| Tc | 957.71 | K | Relay (1.0) Calculated Property |
| Tfus | 381.85 | K | Relay (1.0) Calculated Property |
| Vc | 0.675 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Purine, 7-benzyl-6-methoxy-.
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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