- InChI
- InChI=1S/C4H5NO/c5-3-1-2-4-6/h4H,1-2H2
- InChI Key
- CGFGIKNLZTZJDE-UHFFFAOYSA-N
- Formula
- C4H5NO
- SMILES
- N#CCCC=O
- Molecular Weight1
- 83.09
- Other Names
-
- «beta»-Cyanopropionaldehyde
- 3-formylpropiononitrile
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°liquid | -2301.50 ± 1.50 | kJ/mol | NIST |
| ΔfH°gas | -26.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°liquid | 12.80 ± 1.50 | kJ/mol | NIST |
| ΔfusH° | 9.91 | kJ/mol | Joback Calculated Property |
| IE | 11.14 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.489 | Crippen Calculated Property | |
| McVol | 70.170 | ml/mol | McGowan Calculated Property |
| Tboil | 455.19 | K | Relay (1.0) Calculated Property |
| Tfus | 263.25 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | 195.90 | J/mol×K | 300.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [96.63; 192.95] | 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 | 2.76520e+01 | |||
| Coefficient B | 2.93100e-01 | |||
| Coefficient C | -1.55800e-04 | |||
| Coefficient D | 2.80000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 96.63 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 113.08 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 127.90 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 141.15 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 152.94 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 163.35 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 172.46 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 180.38 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 187.18 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 192.95 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to PROPANAL, 3-CYANO-.
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
- Joback Method
- McGowan Method
- NIST Webbook
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