- InChI
- InChI=1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H
- InChI Key
- TZGFQIXRVUHDLE-UHFFFAOYSA-N
- Formula
- C7H3ClF3NO2
- SMILES
-
O=[N+]([O-])c1cc(C(F)(F)F)ccc1
Cl - Molecular Weight1
- 225.55
- CAS
- 121-17-5
- Other Names
-
- (3-Nitro-4-chlorophenyl)trifluoromethane
- 1-Chloro-4-trifluoromethyl-2-nitrobenzene
- 2-Chloro-5-(trifluoromethyl)nitrobenzene
- 2-NITRO-4-TRIFLUOROMETHYLCHLOROBENZENE
- 2-Nitro-4-(trifluoromethyl)chlorobenzene
- 3-NITRO-4-CHLORO-A,A,A-TRIFLUOROTOLUENE
- 3-Nitro-4-(chloro)trifluoromethylbenzene
- 3-Nitro-4-chloro-«alpha»,«alpha»,«alpha»-trifluorotoluene
- 3-Nitro-4-chloro-«alpha»,«alpha»,«alpha»-trifluorotoluene
- 3-Nitro-4-chlorobenzotrifluoride
- 4-CHLORO-3-NITROBENZOTRIFLUORIDE
- 4-Chloro-3-nitro-1-(trifluoromethyl)benzene
- 4-Chloro-3-nitro-«alpha»,«alpha»,«alpha»-trifluorotoluene
- 4-Chloro-3-nitro-«alpha»,«alpha»,«alpha»-trifluorotoluene
- 4-Chloro-3-nitrobenzylidyne fluoride
- 4-Chloro-«alpha»,«alpha»,«alpha»-trifluoro-3-nitrotoluene
- 4-Chloro-«alpha»,«alpha»,«alpha»-trifluoro-3-nitrotoluene
- Benzotrifluoride, 4-chloro-3-nitro-
- NSC 8760
- Toluene, 4-chloro-3-nitro-«alpha»,«alpha»,«alpha»-trifluoro-
- Toluene, 4-chloro-3-nitro-«alpha»,«alpha»,«alpha»-trifluoro-
- Toluene, 4-chloro-«alpha»,«alpha»,«alpha»-trifluoro-3-nitro-
- Toluene, 4-chloro-«alpha»,«alpha»,«alpha»-trifluoro-3-nitro-
- UN 2307
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°solid : Solid phase 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).
- Pvap : Vapor 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 |
|---|---|---|---|
| ΔcH°solid | -3229.50 ± 9.00 | kJ/mol | NIST |
| ΔfG° | -456.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -597.80 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | -330.80 ± 0.92 | kJ/mol | NIST |
| 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 | 495.20 | 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 | 57.60 | kJ/mol | 426.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 367.50 ± 0.50 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [373.55; 524.60] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.51029e+01 | |||
| Coefficient B | -4.36147e+03 | |||
| Coefficient C | -7.91610e+01 | |||
| Temperature range, min. | 373.55 | |||
| Temperature range, max. | 524.60 | |||
| Pvap | 1.33 | kPa | 373.55 | Calculated Property |
| Pvap | 2.96 | kPa | 390.33 | Calculated Property |
| Pvap | 6.07 | kPa | 407.12 | Calculated Property |
| Pvap | 11.60 | kPa | 423.90 | Calculated Property |
| Pvap | 20.88 | kPa | 440.68 | Calculated Property |
| Pvap | 35.66 | kPa | 457.47 | Calculated Property |
| Pvap | 58.19 | kPa | 474.25 | Calculated Property |
| Pvap | 91.24 | kPa | 491.03 | Calculated Property |
| Pvap | 138.12 | kPa | 507.82 | Calculated Property |
| Pvap | 202.65 | kPa | 524.60 | Calculated Property |
| Pvap | [4.88e-03; 2748.78] | kPa | [293.15; 686.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.42593e+02 | |||
| Coefficient B | -1.30588e+04 | |||
| Coefficient C | -1.83270e+01 | |||
| Coefficient D | 8.61235e-06 | |||
| Temperature range, min. | 293.15 | |||
| Temperature range, max. | 686.00 | |||
| Pvap | 4.88e-03 | kPa | 293.15 | Calculated Property |
| Pvap | 0.16 | kPa | 336.80 | Calculated Property |
| Pvap | 1.87 | kPa | 380.45 | Calculated Property |
| Pvap | 11.86 | kPa | 424.10 | Calculated Property |
| Pvap | 48.73 | kPa | 467.75 | Calculated Property |
| Pvap | 148.75 | kPa | 511.40 | Calculated Property |
| Pvap | 368.78 | kPa | 555.05 | Calculated Property |
| Pvap | 789.85 | kPa | 598.70 | Calculated Property |
| Pvap | 1526.71 | kPa | 642.35 | Calculated Property |
| Pvap | 2748.78 | kPa | 686.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-chloro-2-nitro-4-(trifluoromethyl)-.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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