- 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
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.3178 | Relay (1.0) Calculated Property | |
| ΔfG° | 293.26 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 195.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.45 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.19 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.642 | Crippen Calculated Property | |
| McVol | 88.180 | ml/mol | McGowan Calculated Property |
| Pc | 3399.94 | kPa | Joback Calculated Property |
| Tboil | 433.85 | K | Relay (1.0) Calculated Property |
| Tc | 622.24 | K | Relay (1.0) Calculated Property |
| Tfus | 268.51 | K | Relay (1.0) Calculated Property |
| Vc | 0.321 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [156.85; 198.87] | J/mol×K | [447.08; 655.57] | 
|
| Cp,gas | 156.85 | J/mol×K | 447.08 | Joback Calculated Property |
| Cp,gas | 165.08 | J/mol×K | 481.83 | Joback Calculated Property |
| Cp,gas | 172.77 | J/mol×K | 516.58 | Joback Calculated Property |
| Cp,gas | 179.96 | J/mol×K | 551.33 | Joback Calculated Property |
| Cp,gas | 186.68 | J/mol×K | 586.07 | Joback Calculated Property |
| Cp,gas | 192.97 | J/mol×K | 620.82 | Joback Calculated Property |
| Cp,gas | 198.87 | J/mol×K | 655.57 | 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
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