- InChI
- InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+
- InChI Key
- NKKMVIVFRUYPLQ-NSCUHMNNSA-N
- Formula
- C4H5N
- SMILES
- CC=CC#N
- Molecular Weight1
- 67.09
- CAS
- 627-26-9
- Other Names
-
- (E)-2-Butenenitrile
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- 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 |
|---|---|---|---|
| ΔcH°liquid | [-2393.00; -2389.30] | kJ/mol |
|
| ΔcH°liquid | -2389.30 ± 0.88 | kJ/mol | NIST |
| ΔcH°liquid | -2393.00 | kJ/mol | NIST |
| ΔfH°gas | 140.70 ± 0.92 | kJ/mol | NIST |
| ΔfH°liquid | 100.70 ± 0.92 | kJ/mol | NIST |
| ΔfusH° | 7.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [40.00; 40.00] | kJ/mol |
|
| ΔvapH° | 40.00 | kJ/mol | NIST |
| ΔvapH° | 40.00 | kJ/mol | NIST |
| ΔvapH° | 40.00 | kJ/mol | NIST |
| IE | 10.23 ± 0.05 | eV | NIST |
| logPoct/wat | 1.086 | Crippen Calculated Property | |
| McVol | 64.300 | ml/mol | McGowan Calculated Property |
| Inp | [637.00; 637.00] |
|
|
| Inp | 637.00 | NIST | |
| Inp | 637.00 | NIST | |
| I | [1157.00; 1157.00] |
|
|
| I | 1157.00 | NIST | |
| I | 1157.00 | NIST | |
| Tboil | 388.86 | K | Relay (1.0) Calculated Property |
| 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [102.51; 133.16] | J/mol×K | [397.16; 599.62] |
|
| Cp,gas | 102.51 | J/mol×K | 397.16 | Joback Calculated Property |
| Cp,gas | 108.39 | J/mol×K | 430.90 | Joback Calculated Property |
| Cp,gas | 113.94 | J/mol×K | 464.65 | Joback Calculated Property |
| Cp,gas | 119.18 | J/mol×K | 498.39 | Joback Calculated Property |
| Cp,gas | 124.11 | J/mol×K | 532.13 | Joback Calculated Property |
| Cp,gas | 128.76 | J/mol×K | 565.87 | Joback Calculated Property |
| Cp,gas | 133.16 | J/mol×K | 599.62 | Joback Calculated Property |
| ΔvapH | [39.70; 40.50] | kJ/mol | [324.50; 356.00] |
|
| ΔvapH | 40.50 | kJ/mol | 324.50 | NIST |
| ΔvapH | 39.70 | kJ/mol | 356.00 | NIST |
Similar Compounds
Find more compounds similar to but-2(E)-enenitrile.
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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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