- InChI
- InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
- InChI Key
- SJNALLRHIVGIBI-UHFFFAOYSA-N
- Formula
- C4H5N
- SMILES
- C=CCC#N
- Molecular Weight1
- 67.09
- CAS
- 109-75-1
- Other Names
-
- 1-Butene-4-nitrile
- 3-Butenonitrile
- 3-Butenylnitrile
- 3-Cyano-1-propene
- 3-Cyanopropene
- ALLYL CYANIDE
- ALLYLNITRILE
- Acetonitrile, vinyl-
- Allylkyanid
- BETA-BUTENONITRILE
- CH2=CHCH2CN
- NSC 2583
- Propene-3-nitrile
- TL 350
- VINYLACETONITRILE
- but-3-enenitrile
- «beta»-Butenonitrile
- «beta»-Butenonitrile
- ΔcH°liquid : Standard liquid enthalpy of combustion (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).
- ΔfH°liquid : Liquid phase 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 |
|---|---|---|---|
| ΔcH°liquid | [-2406.40; -2405.00] | kJ/mol |
|
| ΔcH°liquid | -2406.40 ± 1.10 | kJ/mol | NIST |
| ΔcH°liquid | -2405.00 | kJ/mol | NIST |
| ΔfG° | 203.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 157.70 | kJ/mol | NIST |
| ΔfH°liquid | 117.70 | kJ/mol | NIST |
| ΔfusH° | 6.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [40.00; 40.09] | kJ/mol |
|
| ΔvapH° | 40.09 | kJ/mol | NIST |
| ΔvapH° | 40.00 | kJ/mol | NIST |
| ΔvapH° | 40.00 | kJ/mol | NIST |
| ΔvapH° | 40.00 | kJ/mol | NIST |
| IE | [10.18; 10.55] | eV |
|
| IE | 10.20 ± 0.02 | eV | NIST |
| IE | 10.22 | eV | NIST |
| IE | 10.18 | eV | NIST |
| IE | 10.39 ± 0.01 | eV | NIST |
| IE | 10.55 | eV | NIST |
| log10WS | -1.22 | Crippen Calculated Property | |
| logPoct/wat | 1.086 | Crippen Calculated Property | |
| McVol | 64.300 | ml/mol | McGowan Calculated Property |
| Pc | 3980.54 | kPa | Joback Calculated Property |
| Inp | [611.00; 680.00] |
|
|
| Inp | 673.00 | NIST | |
| Inp | 680.00 | NIST | |
| Inp | 625.20 | NIST | |
| Inp | Outlier 611.00 | NIST | |
| Inp | 658.00 | NIST | |
| Inp | 658.00 | NIST | |
| Inp | 658.00 | NIST | |
| Inp | 656.00 | NIST | |
| Inp | 655.00 | NIST | |
| Inp | 658.00 | NIST | |
| Inp | 656.00 | NIST | |
| I | [1186.00; 1186.00] |
|
|
| I | 1186.00 | NIST | |
| I | 1186.00 | NIST | |
| I | 1186.00 | NIST | |
| I | 1186.00 | NIST | |
| I | 1186.00 | NIST | |
| Tboil | [391.00; 392.20] | K |
|
| Tboil | 391.57 | K | KDB |
| Tboil | 392.20 | K | NIST |
| Tboil | 391.00 | K | NIST |
| Tboil | 391.70 | K | NIST |
| Tc | 586.11 | K | Joback Calculated Property |
| Tfus | 198.07 | K | Joback Calculated Property |
| Vc | 0.267 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [104.23; 134.04] | J/mol×K | [389.68; 586.11] |
|
| Cp,gas | 104.23 | J/mol×K | 389.68 | Joback Calculated Property |
| Cp,gas | 109.84 | J/mol×K | 422.42 | Joback Calculated Property |
| Cp,gas | 115.18 | J/mol×K | 455.16 | Joback Calculated Property |
| Cp,gas | 120.26 | J/mol×K | 487.89 | Joback Calculated Property |
| Cp,gas | 125.09 | J/mol×K | 520.63 | Joback Calculated Property |
| Cp,gas | 129.68 | J/mol×K | 553.37 | Joback Calculated Property |
| Cp,gas | 134.04 | J/mol×K | 586.11 | Joback Calculated Property |
| ΔvapH | [34.26; 41.60] | kJ/mol | [323.00; 391.70] |
|
| ΔvapH | 41.60 | kJ/mol | 323.00 | NIST |
| ΔvapH | 40.30 | kJ/mol | 355.00 | NIST |
| ΔvapH | 34.26 | kJ/mol | 391.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [286.72; 417.85] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.49868e+01 | |||
| Coefficient B | -3.71208e+03 | |||
| Coefficient C | -3.41820e+01 | |||
| Temperature range, min. | 286.72 | |||
| Temperature range, max. | 417.85 | |||
| Pvap | 1.33 | kPa | 286.72 | Calculated Property |
| Pvap | 2.97 | kPa | 301.29 | Calculated Property |
| Pvap | 6.10 | kPa | 315.86 | Calculated Property |
| Pvap | 11.66 | kPa | 330.43 | Calculated Property |
| Pvap | 20.98 | kPa | 345.00 | Calculated Property |
| Pvap | 35.82 | kPa | 359.57 | Calculated Property |
| Pvap | 58.41 | kPa | 374.14 | Calculated Property |
| Pvap | 91.49 | kPa | 388.71 | Calculated Property |
| Pvap | 138.32 | kPa | 403.28 | Calculated Property |
| Pvap | 202.66 | kPa | 417.85 | Calculated Property |
| Pvap | [7.51e-05; 3758.48] | kPa | [186.15; 584.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 6.08663e+01 | |||
| Coefficient B | -6.61192e+03 | |||
| Coefficient C | -6.69232e+00 | |||
| Coefficient D | 3.86050e-06 | |||
| Temperature range, min. | 186.15 | |||
| Temperature range, max. | 584.00 | |||
| Pvap | 7.51e-05 | kPa | 186.15 | Calculated Property |
| Pvap | 0.02 | kPa | 230.36 | Calculated Property |
| Pvap | 0.60 | kPa | 274.56 | Calculated Property |
| Pvap | 6.95 | kPa | 318.77 | Calculated Property |
| Pvap | 40.94 | kPa | 362.97 | Calculated Property |
| Pvap | 156.36 | kPa | 407.18 | Calculated Property |
| Pvap | 445.49 | kPa | 451.38 | Calculated Property |
| Pvap | 1034.95 | kPa | 495.59 | Calculated Property |
| Pvap | 2078.87 | kPa | 539.79 | Calculated Property |
| Pvap | 3758.48 | kPa | 584.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Butenenitrile.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.