- InChI
- InChI=1S/C7H3F3N2O4/c8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16/h1-3H
- InChI Key
- QZADIXWDDVQVKM-UHFFFAOYSA-N
- Formula
- C7H3F3N2O4
- SMILES
-
O=[N+]([O-])c1cc([N+](=O)[O-])
cc(C(F)(F)F)c1 - Molecular Weight1
- 236.10
- CAS
- 401-99-0
- Other Names
-
- Benzene, 1,3-dinitro-5-(trifluoromethyl)-
- 1,3-Dinitro-5-trifluoromethyl-benzene
- «alpha»,«alpha»,«alpha»-trifluoro-3,5-dinitrotoluene
- 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 | 0.6257 | Relay (... Calculated Property | |
| EA | 1.99 ± 0.07 | eV | NIST |
| ΔfG° | -409.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -553.58 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 31.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.55 | kJ/mol | Relay (... Calculated Property |
| IE | 11.00 | eV | Relay (... Calculated Property |
| log10WS | -3.73 | Relay (... Calculated Property | |
| logPoct/wat | 2.522 | Crippen Calculated Property | |
| McVol | 125.880 | ml/mol | McGowan Calculated Property |
| Pc | 3538.87 | kPa | Joback Calculated Property |
| Tboil | 507.22 | K | Relay (... Calculated Property |
| Tc | 778.23 | K | Relay (... Calculated Property |
| Tfus | 345.67 | K | Relay (... Calculated Property |
| Vc | 0.434 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [327.19; 365.53] | J/mol×K | [694.46; 946.01] | 
|
| Cp,gas | 327.19 | J/mol×K | 694.46 | Joback Calculated Property |
| Cp,gas | 335.46 | J/mol×K | 736.39 | Joback Calculated Property |
| Cp,gas | 342.87 | J/mol×K | 778.31 | Joback Calculated Property |
| Cp,gas | 349.50 | J/mol×K | 820.24 | Joback Calculated Property |
| Cp,gas | 355.44 | J/mol×K | 862.16 | Joback Calculated Property |
| Cp,gas | 360.75 | J/mol×K | 904.09 | Joback Calculated Property |
| Cp,gas | 365.53 | J/mol×K | 946.01 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,5-Dinitrobenzotrifluoride.
Sources
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