- InChI
- InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
- InChI Key
- KDCGOANMDULRCW-UHFFFAOYSA-N
- Formula
- C5H4N4
- SMILES
- c1ncc2nc[nH]c2n1
- Molecular Weight1
- 120.11
- CAS
- 120-73-0
- Other Names
-
- 7H-Purine
- 1H-Purine
- Purine
- «beta»-Purine
- Isopurine
- 3,5,7-Triazaindole
- 6H-Imidazo[4,5-d]pyrimidine
- Imidazo(4,5-d)pyrimidine
- NSC 753
- X 128
- 7H-Imidazo(4,5-d)pyrimidine
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.4164 | Relay (1.0) Calculated Property | |
| ΔfG° | 320.91 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 283.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 76.81 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.10 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.19 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.129 | Crippen Calculated Property | |
| McVol | 82.310 | ml/mol | McGowan Calculated Property |
| Pc | 6853.60 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 1474.00 | NIST | |
| Tboil | 566.16 | K | Relay (1.0) Calculated Property |
| Tc | 857.02 | K | Relay (1.0) Calculated Property |
| Tfus | 521.75 | K | Relay (1.0) Calculated Property |
| Vc | 0.321 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 9H-Purine.
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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