- InChI
- InChI=1S/C8H8N4O3/c1-15-8-6-7(9-3-10-8)12(4-11-6)2-5(13)14/h3-4H,2H2,1H3,(H,13,14)
- InChI Key
- KXRNTXGADSNVIH-UHFFFAOYSA-N
- Formula
- C8H8N4O3
- SMILES
- COc1ncnc2c1ncn2CC(=O)O
- Molecular Weight1
- 208.17
- CAS
- 6298-52-8
- 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 | 0.8306 | Relay (1.0) Calculated Property | |
| ΔfG° | 13.98 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -236.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 105.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.87 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.081 | Crippen Calculated Property | |
| McVol | 137.890 | ml/mol | McGowan Calculated Property |
| Pc | 4464.94 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 603.89 | K | Relay (1.0) Calculated Property |
| Tc | 939.24 | K | Relay (1.0) Calculated Property |
| Tfus | 489.28 | K | Relay (1.0) Calculated Property |
| Vc | 0.530 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
![Urea, 1-[2-(6-hydroxy-9h-purin-9-yl)ethyl]-3-methyl-.](data:image/png;base64,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)
Find more compounds similar to 9H-purine-9-acetic acid, 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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