- InChI
- InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
- InChI Key
- DRNJIKRLQJRKMM-UHFFFAOYSA-N
- Formula
- C8H4F3N
- SMILES
- N#Cc1ccc(C(F)(F)F)cc1
- Molecular Weight1
- 171.12
- CAS
- 455-18-5
- Other Names
-
- p-Cyanobenzotrifluoride
- p-Tolunitrile, «alpha»,«alpha»,«alpha»-trifluoro-
- p-(Trifluoromethyl)benzonitrile
- 4-Trifluoromethylbenzonitrile
- «alpha»,«alpha»,«alpha»-Trifluoro-p-toluonitrile
- Benzonitrile, p-(trifluoromethyl)-
- p-Tolunitrile, alpha,alpha,alpha-trifluoro-
- 4-Trifluoromethylbenzoic acid nitrile
- «alpha»,«alpha»,«alpha»-trifluoro-4-toluonitrile
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- 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 |
|---|---|---|---|
| PAff | 787.20 | kJ/mol | NIST |
| BasG | 758.30 | kJ/mol | NIST |
| EA | 0.76 ± 0.09 | eV | NIST |
| ΔfG° | -329.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -415.59 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 13.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 43.07 | kJ/mol | Joback Calculated Property |
| IE | 10.61 ± 0.05 | eV | NIST |
| log10WS | -2.93 | Crippen Calculated Property | |
| logPoct/wat | 2.577 | Crippen Calculated Property | |
| McVol | 106.510 | ml/mol | McGowan Calculated Property |
| Pc | 3049.04 | kPa | Joback Calculated Property |
| Tboil | 510.76 | K | Joback Calculated Property |
| Tc | 722.52 | K | Joback Calculated Property |
| Tfus | 288.04 | K | Joback Calculated Property |
| Vc | 0.445 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [229.98; 275.78] | J/mol×K | [510.76; 722.52] | 
|
| Cp,gas | 229.98 | J/mol×K | 510.76 | Joback Calculated Property |
| Cp,gas | 239.29 | J/mol×K | 546.05 | Joback Calculated Property |
| Cp,gas | 247.87 | J/mol×K | 581.35 | Joback Calculated Property |
| Cp,gas | 255.76 | J/mol×K | 616.64 | Joback Calculated Property |
| Cp,gas | 263.01 | J/mol×K | 651.93 | Joback Calculated Property |
| Cp,gas | 269.67 | J/mol×K | 687.23 | Joback Calculated Property |
| Cp,gas | 275.78 | J/mol×K | 722.52 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [353.50; 353.70] | K | [2.70; 2.70] |
|
| Tboilr | 353.70 | K | 2.70 | NIST |
| Tboilr | 353.50 ± 0.50 | K | 2.70 | NIST |
Similar Compounds
Find more compounds similar to Benzonitrile, 4-(trifluoromethyl)-.
Sources
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