- InChI
- InChI=1S/C7H3BrF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
- InChI Key
- ZHLYHEDQTJZYFI-UHFFFAOYSA-N
- Formula
- C7H3BrF3NO2
- SMILES
-
O=[N+]([O-])c1ccc(Br)cc1C(F)(F
)F - Molecular Weight1
- 270.00
- CAS
- 344-38-7
- 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).
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5138 | Relay (1.0) Calculated Property | |
| ΔfG° | -430.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -555.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.19 | 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 | 508.99 | K | Relay (1.0) Calculated Property |
| Tc | 749.83 | K | Relay (1.0) Calculated Property |
| Tfus | 298.63 | K | Relay (1.0) Calculated Property |
| Vc | 0.423 | 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 |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 372.50 ± 0.50 | K | 0.70 | NIST |
Similar Compounds
Find more compounds similar to 5-Bromo-2-nitrobenzotrifluoride.
Sources
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