- InChI
- InChI=1S/C7H7NO2/c1-6(9)7-3-2-4-8(10)5-7/h2-5H,1H3
- InChI Key
- AZFMFGIMDGBJRR-UHFFFAOYSA-N
- Formula
- C7H7NO2
- SMILES
- CC(=O)c1ccc[n+]([O-])c1
- Molecular Weight1
- 137.14
- CAS
- 14188-94-4
- Other Names
-
- Ethanone, 1-(1-oxido-3-pyridinyl)-
- 1-(1-oxidopyridin-3-yl)ethanone
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- 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 | 0.4429 | Relay (1.0) Calculated Property | |
| PAff | 913.10 | kJ/mol | NIST |
| BasG | 880.60 | kJ/mol | NIST |
| ΔfG° | 78.12 | kJ/mol | Relay (1.0-beta) Calculated Property ⚠️ |
| ΔfH°gas | -42.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 74.69 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.523 | Crippen Calculated Property | |
| McVol | 103.150 | ml/mol | McGowan Calculated Property |
| Pc | 4310.31 | kPa | Relay (1.0-beta) Calculated Property ⚠️ |
| Tboil | 516.50 | K | Relay (1.0) Calculated Property |
| Tc | 741.05 | K | Relay (1.0) Calculated Property |
| Tfus | 396.24 | K | Relay (1.0) Calculated Property |
| Vc | 0.353 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1-(3-pyridinyl-1-oxide)ethanone.
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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