- InChI
- InChI=1S/C13H8BrNO4/c14-12-4-2-1-3-11(12)13(16)19-10-7-5-9(6-8-10)15(17)18/h1-8H
- InChI Key
- GMZLSLUTABHXMQ-UHFFFAOYSA-N
- Formula
- C13H8BrNO4
- SMILES
-
O=C(Oc1ccc([N+](=O)[O-])cc1)c1
ccccc1Br - Molecular Weight1
- 322.11
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 80.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -90.76 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 36.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.59 | kJ/mol | Joback Calculated Property |
| log10WS | -5.37 | Crippen Calculated Property | |
| logPoct/wat | 3.576 | Crippen Calculated Property | |
| McVol | 188.870 | ml/mol | McGowan Calculated Property |
| Pc | 3431.89 | kPa | Joback Calculated Property |
| Inp | [2346.00; 2346.00] |
|
|
| Inp | 2346.00 | NIST | |
| Inp | 2346.00 | NIST | |
| Tboil | 854.45 | K | Joback Calculated Property |
| Tc | 1131.19 | K | Joback Calculated Property |
| Tfus | 589.72 | K | Joback Calculated Property |
| Vc | 0.716 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [482.78; 525.64] | J/mol×K | [854.45; 1131.19] |
|
| Cp,gas | 482.78 | J/mol×K | 854.45 | Joback Calculated Property |
| Cp,gas | 492.50 | J/mol×K | 900.57 | Joback Calculated Property |
| Cp,gas | 501.09 | J/mol×K | 946.70 | Joback Calculated Property |
| Cp,gas | 508.62 | J/mol×K | 992.82 | Joback Calculated Property |
| Cp,gas | 515.17 | J/mol×K | 1038.95 | Joback Calculated Property |
| Cp,gas | 520.81 | J/mol×K | 1085.07 | Joback Calculated Property |
| Cp,gas | 525.64 | J/mol×K | 1131.19 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Bromobenzoic acid, 4-nitrophenyl ester.
Sources
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