- InChI
- InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15(16)17/h1-3H
- InChI Key
- GMUWJDVVXLBMEZ-UHFFFAOYSA-N
- Formula
- C8H3F6NO2
- SMILES
-
O=[N+]([O-])c1cc(C(F)(F)F)cc(C
(F)(F)F)c1 - Molecular Weight1
- 259.11
- CAS
- 328-75-6
- Other Names
-
- 3,5-di(Trifluoromethyl)nitrobenzene
- 5-Nitro-1,3-bis(trifluoromethyl)benzene
- «alpha»,«alpha»,«alpha»,«alpha»',«alpha»',«alpha»'-Hexafluoro-5-nitro-m-xylene
- Benzene, 1-nitro-3,5-bis(trifluoromethyl)-
- «alpha»,«alpha»,«alpha»,«alpha»',«alpha»',«alpha»'-hexafluoro-5-nitroxylene
- 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 | 0.5497 | Relay (... Calculated Property | |
| EA | 1.79 ± 0.10 | eV | NIST |
| ΔfG° | -1018.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1196.06 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 24.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.54 | kJ/mol | Relay (... Calculated Property |
| IE | 10.45 | eV | Relay (... Calculated Property |
| log10WS | -4.66 | Relay (... Calculated Property | |
| logPoct/wat | 3.632 | Crippen Calculated Property | |
| McVol | 127.860 | ml/mol | McGowan Calculated Property |
| Pc | 2755.56 | kPa | Joback Calculated Property |
| Tboil | 469.89 | K | Relay (... Calculated Property |
| Tc | 725.37 | K | Relay (... Calculated Property |
| Tfus | 373.92 | K | Relay (... Calculated Property |
| Vc | 0.476 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [321.68; 368.90] | J/mol×K | [560.08; 765.19] | 
|
| Cp,gas | 321.68 | J/mol×K | 560.08 | Joback Calculated Property |
| Cp,gas | 331.51 | J/mol×K | 594.26 | Joback Calculated Property |
| Cp,gas | 340.48 | J/mol×K | 628.45 | Joback Calculated Property |
| Cp,gas | 348.64 | J/mol×K | 662.63 | Joback Calculated Property |
| Cp,gas | 356.05 | J/mol×K | 696.82 | Joback Calculated Property |
| Cp,gas | 362.79 | J/mol×K | 731.00 | Joback Calculated Property |
| Cp,gas | 368.90 | J/mol×K | 765.19 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,5-Bis(trifluoromethyl)nitrobenzene.
Sources
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