- InChI
- InChI=1S/C6H7N/c1-2-3-4-5-6-7/h2-5H,1H3/b3-2+,5-4+
- InChI Key
- NYKHMTWWXWMMHN-MQQKCMAXSA-N
- Formula
- C6H7N
- SMILES
- CC=CC=CC#N
- Molecular Weight1
- 93.13
- CAS
- 1516-01-4
- 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).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔfH°gas | 195.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.19 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.642 | Crippen Calculated Property | |
| McVol | 88.180 | ml/mol | McGowan Calculated Property |
| Tboil | 433.85 | K | Relay (1.0) Calculated Property |
| Tfus | 263.90 | 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 | [156.90; 198.92] | J/mol×K | [447.28; 655.86] | 
|
| Cp,gas | 156.90 | J/mol×K | 447.28 | Joback Calculated Property |
| Cp,gas | 165.13 | J/mol×K | 482.04 | Joback Calculated Property |
| Cp,gas | 172.82 | J/mol×K | 516.81 | Joback Calculated Property |
| Cp,gas | 180.01 | J/mol×K | 551.57 | Joback Calculated Property |
| Cp,gas | 186.73 | J/mol×K | 586.34 | Joback Calculated Property |
| Cp,gas | 193.02 | J/mol×K | 621.10 | Joback Calculated Property |
| Cp,gas | 198.92 | J/mol×K | 655.86 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 343.50 ± 0.50 | K | 2.10 | NIST |
Similar Compounds
Find more compounds similar to 2,4-Hexadienenitrile.
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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