- InChI
- InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3
- InChI Key
- NKKMVIVFRUYPLQ-UHFFFAOYSA-N
- Formula
- C4H5N
- SMILES
- CC=CC#N
- Molecular Weight1
- 67.09
- CAS
- 4786-20-3
- Other Names
-
- 1-Cyano-1-propylene
- 1-Cyanopropene
- 1-Propenyl cyanide
- Croton acid nitrile
- Crotonic nitrile
- Crotonique nitrile
- Crotonitrile
- Crotonnitrile
- Crotononitrile
- NSC 165574
- cis or trans-crotononitrile
- trans or cis-crotononitrile
- «beta»-Methylacrylonitrile
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 154.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 7.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 38.79 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.13 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.086 | Crippen Calculated Property | |
| McVol | 64.300 | ml/mol | McGowan Calculated Property |
| Inp | [619.80; 697.00] |
|
|
| Inp | 661.00 | NIST | |
| Inp | 664.00 | NIST | |
| Inp | 619.80 | NIST | |
| Inp | 647.20 | NIST | |
| Inp | 624.00 | NIST | |
| Inp | 624.00 | NIST | |
| Inp | 664.00 | NIST | |
| Inp | 664.00 | NIST | |
| Inp | Outlier 697.00 | NIST | |
| Inp | 664.00 | NIST | |
| Inp | 661.00 | NIST | |
| Inp | 624.00 | NIST | |
| I | [1162.00; 1162.00] |
|
|
| I | 1162.00 | NIST | |
| I | 1162.00 | NIST | |
| I | 1162.00 | NIST | |
| Tboil | 393.70 | K | NIST |
| Tfus | 201.53 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [77.71; 171.59] | 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 | 2.07000e+00 | |||
| Coefficient B | 3.38620e-01 | |||
| Coefficient C | -2.46600e-04 | |||
| Coefficient D | 7.75000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 77.71 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 94.43 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 109.01 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 121.69 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 132.71 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 142.33 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 150.78 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 158.31 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 165.16 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 171.59 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [289.92; 419.29] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.46058e+01 | |||
| Coefficient B | -3.42685e+03 | |||
| Coefficient C | -5.05850e+01 | |||
| Temperature range, min. | 289.92 | |||
| Temperature range, max. | 419.29 | |||
| Pvap | 1.33 | kPa | 289.92 | Calculated Property |
| Pvap | 3.00 | kPa | 304.29 | Calculated Property |
| Pvap | 6.19 | kPa | 318.67 | Calculated Property |
| Pvap | 11.86 | kPa | 333.04 | Calculated Property |
| Pvap | 21.35 | kPa | 347.42 | Calculated Property |
| Pvap | 36.39 | kPa | 361.79 | Calculated Property |
| Pvap | 59.17 | kPa | 376.17 | Calculated Property |
| Pvap | 92.34 | kPa | 390.54 | Calculated Property |
| Pvap | 139.00 | kPa | 404.92 | Calculated Property |
| Pvap | 202.66 | kPa | 419.29 | Calculated Property |
| Pvap | [0.13; 101.18] | kPa | [253.70; 396.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.47584e+01 | |||
| Coefficient B | -3.65278e+03 | |||
| Coefficient C | -3.58200e+01 | |||
| Reference | Stull, 1947 | |||
| Temperature range, min. | 253.70 | |||
| Temperature range, max. | 396.00 | |||
| Pvap | 0.13 | kPa | 253.70 | Calculated Property |
| Pvap | 0.42 | kPa | 269.51 | Calculated Property |
| Pvap | 1.13 | kPa | 285.32 | Calculated Property |
| Pvap | 2.69 | kPa | 301.13 | Calculated Property |
| Pvap | 5.84 | kPa | 316.94 | Calculated Property |
| Pvap | 11.67 | kPa | 332.76 | Calculated Property |
| Pvap | 21.73 | kPa | 348.57 | Calculated Property |
| Pvap | 38.12 | kPa | 364.38 | Calculated Property |
| Pvap | 63.51 | kPa | 380.19 | Calculated Property |
| Pvap | 101.18 | kPa | 396.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butenenitrile.
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
- The Yaws Handbook of Vapor Pressure
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