- InChI
- InChI=1S/C4H6ClN/c1-2-4(5)3-6/h4H,2H2,1H3
- InChI Key
- WTDNWEITCUMXGW-UHFFFAOYSA-N
- Formula
- C4H6ClN
- SMILES
- CCC(Cl)C#N
- Molecular Weight1
- 103.55
- Other Names
-
- 2-chlorobutyronitrile
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -11.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 8.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 11.18 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.527 | Crippen Calculated Property | |
| McVol | 80.840 | ml/mol | McGowan Calculated Property |
| Inp | 759.00 | NIST | |
| Tboil | 401.28 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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 | [138.57; 172.54] | J/mol×K | [430.19; 634.80] | 
|
| Cp,gas | 138.57 | J/mol×K | 430.19 | Joback Calculated Property |
| Cp,gas | 144.97 | J/mol×K | 464.29 | Joback Calculated Property |
| Cp,gas | 151.07 | J/mol×K | 498.39 | Joback Calculated Property |
| Cp,gas | 156.86 | J/mol×K | 532.50 | Joback Calculated Property |
| Cp,gas | 162.37 | J/mol×K | 566.60 | Joback Calculated Property |
| Cp,gas | 167.59 | J/mol×K | 600.70 | Joback Calculated Property |
| Cp,gas | 172.54 | J/mol×K | 634.80 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butanenitrile, 2-chloro-.
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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