- InChI
- InChI=1S/C7H3ClF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
- InChI Key
- HQROXDLWVGFPDE-UHFFFAOYSA-N
- Formula
- C7H3ClF3NO2
- SMILES
-
O=[N+]([O-])c1ccc(Cl)c(C(F)(F)
F)c1 - Molecular Weight1
- 225.55
- CAS
- 777-37-7
- Other Names
-
- Toluene, 2-chloro-«alpha»,«alpha»,«alpha»-trifluoro-5-nitro-
- 2-(Trifluoromethyl)-4-nitrochlorobenzene
- 3-(Trifluoromethyl)-4-chloronitrobenzene
- 4-Chloro-3-(trifluoromethyl)nitrobenzene
- 2-Chloro-5-nitrobenzotrifluoride
- 2-Chloro-«alpha»,«alpha»,«alpha»-trifluoro-5-nitrotoluene
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- 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 |
|---|---|---|---|
| ΔfG° | -456.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -597.80 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.00 | kJ/mol | Joback Calculated Property |
| log10WS | -3.91 | Crippen Calculated Property | |
| logPoct/wat | 3.267 | Crippen Calculated Property | |
| McVol | 120.700 | ml/mol | McGowan Calculated Property |
| Pc | 3341.24 | kPa | Joback Calculated Property |
| Tboil | 505.20 | K | NIST |
| Tc | 812.52 | K | Joback Calculated Property |
| Tfus | 397.83 | K | Joback Calculated Property |
| Vc | 0.493 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [270.79; 313.02] | J/mol×K | [580.05; 812.52] | 
|
| Cp,gas | 270.79 | J/mol×K | 580.05 | Joback Calculated Property |
| Cp,gas | 279.64 | J/mol×K | 618.79 | Joback Calculated Property |
| Cp,gas | 287.69 | J/mol×K | 657.54 | Joback Calculated Property |
| Cp,gas | 295.00 | J/mol×K | 696.28 | Joback Calculated Property |
| Cp,gas | 301.61 | J/mol×K | 735.03 | Joback Calculated Property |
| Cp,gas | 307.61 | J/mol×K | 773.77 | Joback Calculated Property |
| Cp,gas | 313.02 | J/mol×K | 812.52 | Joback Calculated Property |
| ΔvapH | 58.10 | kJ/mol | 436.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [375.50; 389.50] | K | [0.70; 2.40] |
|
| Tboilr | 375.50 ± 0.50 | K | 0.70 | NIST |
| Tboilr | 381.20 | K | 1.30 | NIST |
| Tboilr | 389.50 ± 1.50 | K | 2.40 | NIST |
Similar Compounds
Find more compounds similar to Benzene, 1-chloro-4-nitro-2-(trifluoromethyl)-.
Sources
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