- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 822.20 | kJ/mol | NIST |
| BasG | 788.70 | kJ/mol | NIST |
| log10WS | -1.11 | Crippen Calculated Property | |
| logPoct/wat | -0.164 | Crippen Calculated Property | |
| McVol | 71.050 | ml/mol | McGowan Calculated Property |
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
- 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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