- InChI
- InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
- InChI Key
- FLAQQSHRLBFIEZ-UHFFFAOYSA-N
- Formula
- C10H13N3O2
- SMILES
- CN(CCCC(=O)c1cccnc1)N=O
- Molecular Weight1
- 207.23
- CAS
- 64091-91-4
- Other Names
-
- NNK
- 4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone
- 1-Butanone, 4-(N-methyl-N-nitrosamino)-1-(3-pyridyl)
- Ketone, 3-pyridyl 3-(N-methyl-N-nitrosamino)propyl
- 4-(Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone
- N-Methyl-N-nitroso-4-oxo-4-(3-pyridyl)butyl amine
- ω : Acentric Factor.
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.7152 | Relay (1.0) Calculated Property | |
| ΔfG° | 200.28 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 14.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 83.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.658 | Crippen Calculated Property | |
| McVol | 161.080 | ml/mol | McGowan Calculated Property |
| Pc | 2823.48 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1935.00; 1935.00] |
|
|
| Inp | 1935.00 | NIST | |
| Inp | 1935.00 | NIST | |
| Tboil | 595.32 | K | Relay (1.0) Calculated Property |
| Tc | 827.25 | K | Relay (1.0) Calculated Property |
| Tfus | 335.97 | K | Relay (1.0) Calculated Property |
| Vc | 0.606 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 4-(N-Nitroso-N-methylamino)-1-(3-pyridyl)-1-butanone.
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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