- InChI
- InChI=1S/C4H3NO/c1-5-3-2-4-6/h1H3
- InChI Key
- TYRNLNDZPWBIKE-UHFFFAOYSA-N
- Formula
- C4H3NO
- SMILES
- CN=C=C=C=O
- Molecular Weight1
- 81.07
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.1709 | Relay (1.0) Calculated Property | |
| PAff | 920.00 | kJ/mol | NIST |
| BasG | 887.50 | kJ/mol | NIST |
| ΔfH°gas | 177.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.01 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | -0.171 | Crippen Calculated Property | |
| McVol | 65.870 | ml/mol | McGowan Calculated Property |
| Pc | 5536.07 | kPa | Joback Calculated Property |
| Tboil | 342.00 | K | Relay (1.0) Calculated Property |
| Tc | 524.43 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l 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 CH3NCCCO.
Sources
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.
These property values are available through the Cheméo API. A free account gives you an access key.