- InChI
- InChI=1S/C7H2F3N/c8-5-2-1-4(3-11)6(9)7(5)10/h1-2H
- InChI Key
- KTPHYLJFAZNALV-UHFFFAOYSA-N
- Formula
- C7H2F3N
- SMILES
- N#Cc1ccc(F)c(F)c1F
- Molecular Weight1
- 157.09
- CAS
- 143879-80-5
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4212 | Relay (1.0) Calculated Property | |
| ΔfusH° | 17.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.09 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.976 | Crippen Calculated Property | |
| McVol | 92.420 | ml/mol | McGowan Calculated Property |
| Pc | 3213.68 | kPa | Joback Calculated Property |
| Tboil | 445.82 | K | Relay (1.0) Calculated Property |
| Tc | 666.28 | K | Relay (1.0) Calculated Property |
| Vc | 0.347 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [130.35; 250.51] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 4.07900e+01 | |||
| Coefficient B | 3.81600e-01 | |||
| Coefficient C | -2.05280e-04 | |||
| Coefficient D | 3.34000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 130.35 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 151.58 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 170.59 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 187.50 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 202.40 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 215.39 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 226.60 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 236.12 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 244.05 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 250.51 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,3,4-Trifluorobenzonitrile.
Sources
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