- InChI
- InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H
- InChI Key
- RXKNNAKAVAHBNK-UHFFFAOYSA-N
- Formula
- C5H4N2O3
- SMILES
- O=[N+]([O-])c1cc[n+]([O-])cc1
- Molecular Weight1
- 140.10
- Other Names
-
- 4-nitropyridine N-oxide
- 4-nitropyridine oxide
- 4-nitropyridine-N-oxide
- Avitrol 100
- Pyridine-1-oxide, 4-nitro-
- p-nitropyridine N-oxide
- pyridine, 4-nitro-, 1-oxide
- pyridine, 4-nitro-, N-oxide
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 868.00 | kJ/mol | NIST |
| BasG | 837.30 | kJ/mol | NIST |
| ΔcH°solid | [-2556.30; -2551.00] | kJ/mol |
|
| ΔcH°solid | -2556.30 ± 0.50 | kJ/mol | NIST |
| ΔcH°solid | -2551.00 ± 1.70 | kJ/mol | NIST |
| ΔfH°gas | 126.00 ± 0.90 | kJ/mol | NIST |
| ΔfH°solid | [11.70; 17.10] | kJ/mol |
|
| ΔfH°solid | 17.10 ± 0.80 | kJ/mol | NIST |
| ΔfH°solid | 11.70 ± 1.70 | kJ/mol | NIST |
| ΔsubH° | [89.10; 108.90] | kJ/mol |
|
| ΔsubH° | 108.90 ± 0.30 | kJ/mol | NIST |
| ΔsubH° | 108.90 ± 0.30 | kJ/mol | NIST |
| ΔsubH° | 89.10 ± 2.50 | kJ/mol | NIST |
| ΔvapH° | 79.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.13 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.69 | Aq. Solubility Prediction | |
| logPoct/wat | 0.228 | Crippen Calculated Property | |
| McVol | 90.820 | ml/mol | McGowan Calculated Property |
| Tboil | 523.70 | K | Relay (1.0) Calculated Property |
| Tfus | 433.95 | K | Thermal behaviour of nitrogen oxides relevant to oxidative denitrogenation |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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 |
|---|---|---|---|---|
| ΔsubH | 89.10 ± 2.50 | kJ/mol | 323.00 | NIST |
Similar Compounds
Find more compounds similar to 4-NITROPYRIDINE 1-OXIDE.
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
- Thermal behaviour of nitrogen oxides relevant to oxidative denitrogenation
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.