- InChI
- InChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H
- InChI Key
- CZKHHAOIHXHOSR-UHFFFAOYSA-N
- Formula
- C9H3F6N
- SMILES
-
N#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c
1 - Molecular Weight1
- 239.12
- CAS
- 27126-93-8
- Other Names
-
- 3,5-di(Trifluoromethyl)benzonitrile
- Bis(3,5-trifluoromethyl)benzonitrile
- Benzonitrile, 3,5-bis(trifluoromethyl)-
- 3,5-Bis(trifluoromethyl)-1-cyanobenzene
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- 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 | 0.4721 | Relay (1.0) Calculated Property | |
| EA | 1.14 ± 0.09 | eV | NIST |
| ΔfG° | -911.95 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1063.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.77 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.29 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.52 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.596 | Crippen Calculated Property | |
| McVol | 125.910 | ml/mol | McGowan Calculated Property |
| Pc | 2407.64 | kPa | Joback Calculated Property |
| Tboil | 460.58 | K | Relay (1.0) Calculated Property |
| Tc | 685.46 | K | Relay (1.0) Calculated Property |
| Tfus | 373.14 | K | Relay (1.0) Calculated Property |
| Vc | 0.478 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [300.29; 345.34] | J/mol×K | [533.20; 725.09] | 
|
| Cp,gas | 300.29 | J/mol×K | 533.20 | Joback Calculated Property |
| Cp,gas | 309.50 | J/mol×K | 565.18 | Joback Calculated Property |
| Cp,gas | 317.96 | J/mol×K | 597.16 | Joback Calculated Property |
| Cp,gas | 325.72 | J/mol×K | 629.15 | Joback Calculated Property |
| Cp,gas | 332.84 | J/mol×K | 661.13 | Joback Calculated Property |
| Cp,gas | 339.36 | J/mol×K | 693.11 | Joback Calculated Property |
| Cp,gas | 345.34 | J/mol×K | 725.09 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,5-Bis(trifluoromethyl)benzonitrile.
Sources
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