- InChI
- InChI=1S/C4H5NO/c1-4(2-5)3-6/h3-4H,1H3
- InChI Key
- IATHTLTVQXMDPC-UHFFFAOYSA-N
- Formula
- C4H5NO
- SMILES
- CC(C#N)C=O
- Molecular Weight1
- 83.09
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase 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).
- 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 | 0.3938 | Relay (1.0) Calculated Property | |
| ΔfG° | 14.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -30.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 6.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.57 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.345 | Crippen Calculated Property | |
| McVol | 70.170 | ml/mol | McGowan Calculated Property |
| Pc | 4189.32 | kPa | Joback Calculated Property |
| Tboil | 418.82 | K | Relay (1.0) Calculated Property |
| Tc | 606.32 | K | Relay (1.0) Calculated Property |
| Tfus | 284.31 | K | Relay (1.0) Calculated Property |
| Vc | 0.273 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | 169.50 | J/mol×K | 300.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [96.31; 193.49] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 2.59700e+01 | |||
| Coefficient B | 2.99020e-01 | |||
| Coefficient C | -1.59000e-04 | |||
| Coefficient D | 2.75000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 96.31 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 113.07 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 128.14 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 141.60 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 153.54 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 164.05 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 173.21 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 181.12 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 187.85 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 193.49 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to .alpha.-Cyanopropionaldehyde.
Sources
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