- InChI
- InChI=1S/C6HF4NO2/c7-2-1-3(8)6(11(12)13)5(10)4(2)9/h1H
- InChI Key
- FDLCUAUNAWWSBX-UHFFFAOYSA-N
- Formula
- C6HF4NO2
- SMILES
- O=[N+]([O-])c1c(F)cc(F)c(F)c1F
- Molecular Weight1
- 195.07
- CAS
- 314-41-0
- Other Names
-
- 1,2,3,5-tetrafluoro-4-nitrobenzene
- Benzene, 1,2,3,5-tetrafluoro-4-nitro-
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5112 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -574.49 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.22 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.151 | Crippen Calculated Property | |
| McVol | 96.140 | ml/mol | McGowan Calculated Property |
| Pc | 3497.14 | kPa | Joback Calculated Property |
| Tboil | 449.49 | K | Relay (1.0) Calculated Property |
| Tc | 691.05 | K | Relay (1.0) Calculated Property |
| Tfus | 297.44 | K | Relay (1.0) Calculated Property |
| Vc | 0.358 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate 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.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 351.50 ± 0.50 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [145.68; 272.70] | 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 | 5.05800e+01 | |||
| Coefficient B | 4.03460e-01 | |||
| Coefficient C | -2.09640e-04 | |||
| Coefficient D | 2.83000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 145.68 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 168.33 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 188.64 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 206.70 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 222.59 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 236.40 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 248.23 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 258.16 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 266.29 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 272.70 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,3,4,6-Tetrafluoronitrobenzene.
Sources
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