- InChI
- InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5)
- InChI Key
- XORHNJQEWQGXCN-UHFFFAOYSA-N
- Formula
- C3H3N3O
- SMILES
- O=[N+]([O-])c1cn[nH]c1
- Molecular Weight1
- 97.08
- CAS
- 2075-46-9
- Other Names
-
- 4-NO2-pyrazole
- 4-nitro-1H-pyrazole
- 4-nitropyrazole
- Pyrazole, 4-nitro-
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 822.20 | kJ/mol | NIST |
| BasG | 788.70 | kJ/mol | NIST |
| IE | 10.32 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.164 | Crippen Calculated Property | |
| McVol | 71.050 | ml/mol | McGowan Calculated Property |
| Tfus | 448.73 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, 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.
Similar Compounds
Find more compounds similar to 1H-Pyrazole, 4-nitro-.
Mixtures
- Methyl Alcohol + Water + 1H-Pyrazole, 4-nitro-
- Ethanol + Water + 1H-Pyrazole, 4-nitro-
- Acetonitrile + Water + 1H-Pyrazole, 4-nitro-
- Water + 1H-Pyrazole, 4-nitro-
- Methyl Alcohol + 1H-Pyrazole, 4-nitro-
- Ethanol + 1H-Pyrazole, 4-nitro-
- Acetonitrile + 1H-Pyrazole, 4-nitro-
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
- Determination and thermodynamic modelling for 4-nitropyrazole solubility in (methanol + water), (ethanol + water) and (acetonitrile + water) binary solvent mixtures from T = (278.15 to 318.15) K
- McGowan Method
- NIST Webbook
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