- 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-chlorobenzotrifluoride
- 4-Chloro-3-nitro-1-(trifluoromethyl)benzene
- 4-Chloro-3-nitro-«alpha»,«alpha»,«alpha»-trifluorotoluene
- 4-Chloro-3-nitrobenzotrifluoride
- 4-Chloro-3-nitrobenzylidyne fluoride
- 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-«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).
- 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).
- Pvap : Vapor pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 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 |
| ΔfH°solid | -330.80 ± 0.92 | kJ/mol | NIST |
| ΔfusH° | 24.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.04 | kJ/mol | Relay (1.0) Calculated Property |
| log10WS | -3.77 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.267 | Crippen Calculated Property | |
| McVol | 120.700 | ml/mol | McGowan Calculated Property |
| Tboil | 495.20 | K | NIST |
| Tfus | 311.71 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
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 Yaws Handbook of Vapor Pressure
|
| 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 Vapor Pressure Data
|
| 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 4-CHLORO-3-NITROBENZYLIDYNE TRIFLUORIDE.
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.