- 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
- Acetonitrile, vinyl-
- Allyl cyanide
- Allylcyanide
- Allylkyanid
- Allylnitrile
- BETA-BUTENONITRILE
- CH2=CHCH2CN
- NSC 2583
- Propene-3-nitrile
- TL 350
- Vinylacetonitrile
- but-3-enenitrile
- «beta»-Butenonitrile
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas 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).
- 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.
- Ip : Polar retention indices.
- γ : Surface Tension (N/m).
- 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 | 0.3596 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔcH°liquid | [-2406.40; -2405.00] | kJ/mol |
|
| ΔcH°liquid | -2406.40 ± 1.10 | kJ/mol | NIST |
| ΔcH°liquid | -2405.00 | kJ/mol | NIST |
| 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 | -0.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.086 | Crippen Calculated Property | |
| McVol | 64.300 | ml/mol | McGowan Calculated Property |
| Pc | 3951.68 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| 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 | |
| Ip | [1186.00; 1186.00] |
|
|
| Ip | 1186.00 | NIST | |
| Ip | 1186.00 | NIST | |
| Ip | 1186.00 | NIST | |
| Ip | 1186.00 | NIST | |
| Ip | 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 | 585.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | 186.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.265 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Cheméo can also estimate Standard Gibbs free energy of formation 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 |
|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Cp,gas | [81.91; 173.66] | 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 | 1.32610e+01 | |||
| Coefficient B | 2.98600e-01 | |||
| Coefficient C | -1.85700e-04 | |||
| Coefficient D | 4.75000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 81.91 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 97.76 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 111.85 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 124.32 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 135.33 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 145.03 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 153.56 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 161.07 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 167.72 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 173.66 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [286.72; 417.85] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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 Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 6.08663e+01 | |||
| Coefficient B | -6.61192e+03 | |||
| Coefficient C | -6.69232e+00 | |||
| Coefficient D | 3.86050e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| 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 |
| Pvap | [0.13; 101.23] | kPa | [253.60; 392.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.46963e+01 | |||
| Coefficient B | -3.51437e+03 | |||
| Coefficient C | -4.33160e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 253.60 | |||
| Temperature range, max. | 392.00 | |||
| Pvap | 0.13 | kPa | 253.60 | Calculated Property |
| Pvap | 0.42 | kPa | 268.98 | Calculated Property |
| Pvap | 1.12 | kPa | 284.36 | Calculated Property |
| Pvap | 2.69 | kPa | 299.73 | Calculated Property |
| Pvap | 5.85 | kPa | 315.11 | Calculated Property |
| Pvap | 11.69 | kPa | 330.49 | Calculated Property |
| Pvap | 21.77 | kPa | 345.87 | Calculated Property |
| Pvap | 38.18 | kPa | 361.24 | Calculated Property |
| Pvap | 63.58 | kPa | 376.62 | Calculated Property |
| Pvap | 101.23 | kPa | 392.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.04; 0.02] | N/m | [186.15; 392.15] |
Jasper (1972), surface tension of pure liquid compounds Compiled value
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K | |||
| Coefficient A | 6.10368e-02 | |||
| Coefficient B | -1.08500e-04 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 186.15 | |||
| Temperature range, max. | 392.15 | |||
| γ | 0.04 | N/m | 186.15 | Calculated Property |
| γ | 0.04 | N/m | 209.04 | Calculated Property |
| γ | 0.04 | N/m | 231.93 | Calculated Property |
| γ | 0.03 | N/m | 254.82 | Calculated Property |
| γ | 0.03 | N/m | 277.71 | Calculated Property |
| γ | 0.03 | N/m | 300.59 | Calculated Property |
| γ | 0.03 | N/m | 323.48 | Calculated Property |
| γ | 0.02 | N/m | 346.37 | Calculated Property |
| γ | 0.02 | N/m | 369.26 | Calculated Property |
| γ | 0.02 | N/m | 392.15 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Butenenitrile.
Sources
- KDB Vapor Pressure Data
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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