- InChI
- InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H
- InChI Key
- XKYLCLMYQDFGKO-UHFFFAOYSA-N
- Formula
- C7H4F3NO2
- SMILES
- O=[N+]([O-])c1ccc(C(F)(F)F)cc1
- Molecular Weight1
- 191.11
- CAS
- 402-54-0
- Other Names
-
- 4-Nitrobenzotrifluoride
- p-Nitrobenzotrifluoride
- Benzene, 1-nitro-4-(trifluoromethyl)-
- Toluene, 4-nitro-«alpha»,«alpha»,«alpha»-trifluoro-
- p-Nitro(trifluoromethyl)benzene
- 4-(Trifluoromethyl)nitrobenzene
- 1-Nitro-4-(trifluoromethyl)benzene
- 4-Nitro-alpha,alpha,alpha-trifluorotoluene
- NSC 159121
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- 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).
- 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 |
|---|---|---|---|
| EA | [1.47; 1.50] | eV |
|
| EA | 1.50 ± 0.10 | eV | NIST |
| EA | 1.47 ± 0.09 | eV | NIST |
| ΔfG° | -435.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -570.59 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.96 | kJ/mol | Joback Calculated Property |
| log10WS | -3.23 | Crippen Calculated Property | |
| logPoct/wat | 2.614 | Crippen Calculated Property | |
| McVol | 108.460 | ml/mol | McGowan Calculated Property |
| Pc | 3551.53 | kPa | Joback Calculated Property |
| Tboil | 537.64 | K | Joback Calculated Property |
| Tc | 764.81 | K | Joback Calculated Property |
| Tfus | 355.39 | K | Joback Calculated Property |
| Vc | 0.445 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [250.24; 299.22] | J/mol×K | [537.64; 764.81] |
|
| Cp,gas | 250.24 | J/mol×K | 537.64 | Joback Calculated Property |
| Cp,gas | 260.42 | J/mol×K | 575.50 | Joback Calculated Property |
| Cp,gas | 269.71 | J/mol×K | 613.36 | Joback Calculated Property |
| Cp,gas | 278.17 | J/mol×K | 651.23 | Joback Calculated Property |
| Cp,gas | 285.87 | J/mol×K | 689.09 | Joback Calculated Property |
| Cp,gas | 292.87 | J/mol×K | 726.95 | Joback Calculated Property |
| Cp,gas | 299.22 | J/mol×K | 764.81 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 354.50 ± 0.50 | K | 1.30 | NIST |
Similar Compounds
Find more compounds similar to 4-Nitro-«alpha»,«alpha»,«alpha»-trifluorotoluene.
Sources
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