- InChI
- InChI=1S/C13H9NO4/c15-13(18-12-4-2-1-3-5-12)10-6-8-11(9-7-10)14(16)17/h1-9H
- InChI Key
- LUSSRKMAXZEBEC-UHFFFAOYSA-N
- Formula
- C13H9NO4
- SMILES
-
O=C(Oc1ccccc1)c1ccc([N+](=O)[O
-])cc1 - Molecular Weight1
- 243.21
- 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 | 0.7008 | Relay (1.0) Calculated Property | |
| ΔfG° | 75.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -151.50 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.15 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.97 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.814 | Crippen Calculated Property | |
| McVol | 171.370 | ml/mol | McGowan Calculated Property |
| Pc | 3224.64 | kPa | Joback Calculated Property |
| Inp | [2000.00; 2000.00] |
|
|
| Inp | 2000.00 | NIST | |
| Inp | 2000.00 | NIST | |
| Tboil | 610.64 | K | Relay (1.0) Calculated Property |
| Tc | 910.29 | K | Relay (1.0) Calculated Property |
| Tfus | 374.59 | K | Relay (1.0) Calculated Property |
| Vc | 0.613 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [457.81; 510.75] | J/mol×K | [783.31; 1050.92] |
|
| Cp,gas | 457.81 | J/mol×K | 783.31 | Joback Calculated Property |
| Cp,gas | 469.55 | J/mol×K | 827.91 | Joback Calculated Property |
| Cp,gas | 480.03 | J/mol×K | 872.51 | Joback Calculated Property |
| Cp,gas | 489.33 | J/mol×K | 917.11 | Joback Calculated Property |
| Cp,gas | 497.50 | J/mol×K | 961.72 | Joback Calculated Property |
| Cp,gas | 504.62 | J/mol×K | 1006.32 | Joback Calculated Property |
| Cp,gas | 510.75 | J/mol×K | 1050.92 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoic acid, phenyl ester.
Sources
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