- 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
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfH°solid : Solid phase enthalpy of formation 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).
- Inp : Non-polar retention indices.
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 920.10 | kJ/mol | NIST |
| BasG | 888.20 | kJ/mol | NIST |
| ΔcH°solid | -2708.60 ± 2.30 | kJ/mol | NIST |
| ΔfH°solid | 169.40 ± 2.70 | kJ/mol | NIST |
| IE | [9.52; 9.70] | eV |
|
| IE | 9.70 ± 0.10 | eV | NIST |
| IE | 9.52 ± 0.03 | eV | NIST |
| log10WS | -1.19 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.129 | Crippen Calculated Property | |
| McVol | 82.310 | ml/mol | McGowan Calculated Property |
| Inp | [1474.00; 1505.00] |
|
|
| Inp | 1474.00 | NIST | |
| Inp | 1505.00 | NIST | |
| Inp | 1474.00 | NIST |
Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 106.90 | J/mol×K | 298.15 | NIST |
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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