- InChI
- InChI=1S/C13H6F3NO4/c14-10-6-5-9(11(15)12(10)16)13(18)21-8-3-1-7(2-4-8)17(19)20/h1-6H
- InChI Key
- OPQLVJSJHKXARH-UHFFFAOYSA-N
- Formula
- C13H6F3NO4
- SMILES
-
O=C(Oc1ccc([N+](=O)[O-])cc1)c1
ccc(F)c(F)c1F - Molecular Weight1
- 297.19
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (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 |
|---|---|---|---|
| ω | 0.7490 | Relay (1.0) Calculated Property | |
| ΔfG° | -537.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -673.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.35 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.43 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.13 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.231 | Crippen Calculated Property | |
| McVol | 176.680 | ml/mol | McGowan Calculated Property |
| Pc | 2654.29 | kPa | Joback Calculated Property |
| Inp | 2014.00 | NIST | |
| Tboil | 597.03 | K | Relay (1.0) Calculated Property |
| Tc | 878.72 | K | Relay (1.0) Calculated Property |
| Tfus | 367.91 | K | Relay (1.0) Calculated Property |
| Vc | 0.633 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [475.61; 520.09] | J/mol×K | [796.06; 1033.47] | 
|
| Cp,gas | 475.61 | J/mol×K | 796.06 | Joback Calculated Property |
| Cp,gas | 485.34 | J/mol×K | 835.63 | Joback Calculated Property |
| Cp,gas | 494.10 | J/mol×K | 875.20 | Joback Calculated Property |
| Cp,gas | 501.94 | J/mol×K | 914.76 | Joback Calculated Property |
| Cp,gas | 508.86 | J/mol×K | 954.33 | Joback Calculated Property |
| Cp,gas | 514.91 | J/mol×K | 993.90 | Joback Calculated Property |
| Cp,gas | 520.09 | J/mol×K | 1033.47 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,3,4-Trifluorobenzoic acid, 4-nitrophenyl ester.
Sources
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