- InChI
- InChI=1S/C5H8ClN/c1-4(2)5(6)3-7/h4-5H,1-2H3
- InChI Key
- GMPPCOCINGLLFH-UHFFFAOYSA-N
- Formula
- C5H8ClN
- SMILES
- CC(C)C(Cl)C#N
- Molecular Weight1
- 117.58
- CAS
- 70477-21-3
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -32.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 7.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 11.03 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.773 | Crippen Calculated Property | |
| McVol | 94.930 | ml/mol | McGowan Calculated Property |
| Tboil | 406.25 | K | Relay (1.0) Calculated Property |
| Tfus | 248.38 | 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 | [175.11; 218.12] | J/mol×K | [452.43; 659.33] | 
|
| Cp,gas | 175.11 | J/mol×K | 452.43 | Joback Calculated Property |
| Cp,gas | 183.26 | J/mol×K | 486.91 | Joback Calculated Property |
| Cp,gas | 190.99 | J/mol×K | 521.40 | Joback Calculated Property |
| Cp,gas | 198.34 | J/mol×K | 555.88 | Joback Calculated Property |
| Cp,gas | 205.30 | J/mol×K | 590.36 | Joback Calculated Property |
| Cp,gas | 211.89 | J/mol×K | 624.85 | Joback Calculated Property |
| Cp,gas | 218.12 | J/mol×K | 659.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «alpha»-Chloroisovaleronitrile.
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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