- InChI
- InChI=1S/C7H3BrF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H
- InChI Key
- PESPBNYBZVIGRO-UHFFFAOYSA-N
- Formula
- C7H3BrF3NO2
- SMILES
-
O=[N+]([O-])c1cc(C(F)(F)F)ccc1
Br - Molecular Weight1
- 270.00
- CAS
- 349-03-1
- Other Names
-
- 3-Nitro-4-bromobenzotrifluoride
- Benzene, 1-bromo-2-nitro-4-(trifluoromethyl)-
- Toluene, 4-bromo-3-nitro-alpha,alpha,alpha-trifluoro-
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 | 0.5119 | Relay (1.0) Calculated Property | |
| ΔfG° | -430.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -543.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.10 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.376 | Crippen Calculated Property | |
| McVol | 125.960 | ml/mol | McGowan Calculated Property |
| Pc | 3791.65 | kPa | Joback Calculated Property |
| Tboil | 513.09 | K | Relay (1.0) Calculated Property |
| Tc | 755.12 | K | Relay (1.0) Calculated Property |
| Tfus | 335.17 | K | Relay (1.0) Calculated Property |
| Vc | 0.426 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [278.61; 318.41] | J/mol×K | [608.78; 850.63] | 
|
| Cp,gas | 278.61 | J/mol×K | 608.78 | Joback Calculated Property |
| Cp,gas | 287.06 | J/mol×K | 649.09 | Joback Calculated Property |
| Cp,gas | 294.68 | J/mol×K | 689.40 | Joback Calculated Property |
| Cp,gas | 301.55 | J/mol×K | 729.70 | Joback Calculated Property |
| Cp,gas | 307.75 | J/mol×K | 770.01 | Joback Calculated Property |
| Cp,gas | 313.34 | J/mol×K | 810.32 | Joback Calculated Property |
| Cp,gas | 318.41 | J/mol×K | 850.63 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromo-3-nitrobenzotrifluoride.
Sources
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