- InChI
- InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H
- InChI Key
- BQCWLXXZTCLGSZ-UHFFFAOYSA-N
- Formula
- C8H3F3N2O2
- SMILES
-
N#Cc1ccc(C(F)(F)F)cc1[N+](=O)[
O-] - Molecular Weight1
- 216.12
- CAS
- 778-94-9
- Other Names
-
- Benzonitrile, 2-nitro-4-(trifluoromethyl)-
- 2-Nitro-4-(trifluoromethyl)benzonitrile
- 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).
- 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° | -303.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -437.82 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.32 | kJ/mol | Joback Calculated Property |
| log10WS | -3.58 | Crippen Calculated Property | |
| logPoct/wat | 2.485 | Crippen Calculated Property | |
| McVol | 123.930 | ml/mol | McGowan Calculated Property |
| Pc | 3038.96 | kPa | Joback Calculated Property |
| Tboil | 667.58 | K | Joback Calculated Property |
| Tc | 905.25 | K | Joback Calculated Property |
| Tfus | 444.17 | K | Joback Calculated Property |
| Vc | 0.526 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [305.86; 343.06] | J/mol×K | [667.58; 905.25] | 
|
| Cp,gas | 305.86 | J/mol×K | 667.58 | Joback Calculated Property |
| Cp,gas | 313.69 | J/mol×K | 707.19 | Joback Calculated Property |
| Cp,gas | 320.79 | J/mol×K | 746.80 | Joback Calculated Property |
| Cp,gas | 327.21 | J/mol×K | 786.42 | Joback Calculated Property |
| Cp,gas | 333.03 | J/mol×K | 826.03 | Joback Calculated Property |
| Cp,gas | 338.29 | J/mol×K | 865.64 | Joback Calculated Property |
| Cp,gas | 343.06 | J/mol×K | 905.25 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 430.00 ± 1.00 | K | 2.40 | NIST |
Similar Compounds
Find more compounds similar to 4-Cyano-3-nitrobenzotrifluoride.
Sources
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