- InChI
- InChI=1S/C4H5NO/c1-4(6)2-3-5/h2H2,1H3
- InChI Key
- OPXYNEYEDHAXOM-UHFFFAOYSA-N
- Formula
- C4H3NO
- SMILES
- CC(=O)CC#N
- Molecular Weight1
- 81.07
- CAS
- 57681-10-4
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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 | 0.4262 | Relay (... Calculated Property | |
| PAff | 798.00 | kJ/mol | NIST |
| BasG | 765.50 | kJ/mol | NIST |
| ΔfG° | -12.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -65.35 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 9.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.07 | kJ/mol | Relay (... Calculated Property |
| IE | 10.38 | eV | Relay (... Calculated Property |
| log10WS | 0.70 | Relay (... Calculated Property | |
| logPoct/wat | 0.489 | Crippen Calculated Property | |
| McVol | 70.170 | ml/mol | McGowan Calculated Property |
| Pc | 4088.15 | kPa | Joback Calculated Property |
| Tboil | 461.25 | K | Relay (... Calculated Property |
| Tc | 627.36 | K | Relay (... Calculated Property |
| Tfus | 294.31 | K | Relay (... Calculated Property |
| Vc | 0.260 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [126.58; 157.62] | J/mol×K | [446.87; 651.57] | 
|
| Cp,gas | 126.58 | J/mol×K | 446.87 | Joback Calculated Property |
| Cp,gas | 132.40 | J/mol×K | 480.99 | Joback Calculated Property |
| Cp,gas | 137.95 | J/mol×K | 515.10 | Joback Calculated Property |
| Cp,gas | 143.25 | J/mol×K | 549.22 | Joback Calculated Property |
| Cp,gas | 148.29 | J/mol×K | 583.34 | Joback Calculated Property |
| Cp,gas | 153.08 | J/mol×K | 617.45 | Joback Calculated Property |
| Cp,gas | 157.62 | J/mol×K | 651.57 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to NCC(CH3)CO.
Sources
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