- InChI
- InChI=1S/C13H7BrFNO4/c14-11-7-9(15)3-6-12(11)20-13(17)8-1-4-10(5-2-8)16(18)19/h1-7H
- InChI Key
- PFUMDTSGYRZZME-UHFFFAOYSA-N
- Formula
- C13H7BrFNO4
- SMILES
-
O=C(Oc1ccc(F)cc1Br)c1ccc([N+](
=O)[O-])cc1 - Molecular Weight1
- 340.10
- 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 | 0.7450 | Relay (1.0) Calculated Property | |
| ΔfG° | -124.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -334.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.22 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.17 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.716 | Crippen Calculated Property | |
| McVol | 190.640 | ml/mol | McGowan Calculated Property |
| Pc | 3202.78 | kPa | Joback Calculated Property |
| Inp | 2194.00 | NIST | |
| Tboil | 621.24 | K | Relay (1.0) Calculated Property |
| Tc | 928.92 | K | Relay (1.0) Calculated Property |
| Tfus | 379.83 | K | Relay (1.0) Calculated Property |
| Vc | 0.664 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [488.27; 528.33] | J/mol×K | [858.70; 1124.57] | 
|
| Cp,gas | 488.27 | J/mol×K | 858.70 | Joback Calculated Property |
| Cp,gas | 497.38 | J/mol×K | 903.01 | Joback Calculated Property |
| Cp,gas | 505.44 | J/mol×K | 947.32 | Joback Calculated Property |
| Cp,gas | 512.50 | J/mol×K | 991.63 | Joback Calculated Property |
| Cp,gas | 518.63 | J/mol×K | 1035.94 | Joback Calculated Property |
| Cp,gas | 523.89 | J/mol×K | 1080.25 | Joback Calculated Property |
| Cp,gas | 528.33 | J/mol×K | 1124.57 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoic acid, 2-bromo-4-fluorophenyl ester.
Sources
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