- InChI
- InChI=1S/C8H6N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H2
- InChI Key
- SCLFNIOYFAYJST-UHFFFAOYSA-N
- Formula
- C8H6N
- SMILES
- [CH2]c1cccc(C#N)c1
- Molecular Weight1
- 116.14
- CAS
- 61142-85-6
- 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).
- 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 | 0.4200 | Relay (1.0) Calculated Property | |
| ΔfG° | 304.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 264.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.60 ± 0.10 | eV | NIST |
| log10WS | -1.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.740 | Crippen Calculated Property | |
| McVol | 99.050 | ml/mol | McGowan Calculated Property |
| Pc | 3668.65 | kPa | Joback Calculated Property |
| Tboil | 500.81 | K | Relay (1.0) Calculated Property |
| Tc | 734.32 | K | Relay (1.0) Calculated Property |
| Tfus | 224.65 | K | Relay (1.0) Calculated Property |
| Vc | 0.365 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [193.45; 237.60] | J/mol×K | [515.48; 744.40] | 
|
| Cp,gas | 193.45 | J/mol×K | 515.48 | Joback Calculated Property |
| Cp,gas | 202.36 | J/mol×K | 553.63 | Joback Calculated Property |
| Cp,gas | 210.57 | J/mol×K | 591.79 | Joback Calculated Property |
| Cp,gas | 218.13 | J/mol×K | 629.94 | Joback Calculated Property |
| Cp,gas | 225.11 | J/mol×K | 668.09 | Joback Calculated Property |
| Cp,gas | 231.58 | J/mol×K | 706.24 | Joback Calculated Property |
| Cp,gas | 237.60 | J/mol×K | 744.40 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Cyanobenzyl radical.
Sources
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