- InChI
- InChI=1S/C15H13NO4/c17-15(13-7-2-1-3-8-13)20-11-10-12-6-4-5-9-14(12)16(18)19/h1-9H,10-11H2
- InChI Key
- DQBIZOGDMUPJOF-UHFFFAOYSA-N
- Formula
- C15H13NO4
- SMILES
-
O=C(OCCc1ccccc1[N+](=O)[O-])c1
ccccc1 - Molecular Weight1
- 271.27
- 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 | 0.7407 | Relay (1.0) Calculated Property | |
| ΔfG° | 92.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -169.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 105.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.19 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.994 | Crippen Calculated Property | |
| McVol | 199.550 | ml/mol | McGowan Calculated Property |
| Pc | 2621.78 | kPa | Joback Calculated Property |
| Inp | 2300.00 | NIST | |
| Tboil | 629.43 | K | Relay (1.0) Calculated Property |
| Tc | 918.81 | K | Relay (1.0) Calculated Property |
| Tfus | 301.39 | K | Relay (1.0) Calculated Property |
| Vc | 0.714 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [564.32; 621.45] | J/mol×K | [829.07; 1084.98] | 
|
| Cp,gas | 564.32 | J/mol×K | 829.07 | Joback Calculated Property |
| Cp,gas | 576.75 | J/mol×K | 871.72 | Joback Calculated Property |
| Cp,gas | 587.93 | J/mol×K | 914.37 | Joback Calculated Property |
| Cp,gas | 597.92 | J/mol×K | 957.02 | Joback Calculated Property |
| Cp,gas | 606.79 | J/mol×K | 999.67 | Joback Calculated Property |
| Cp,gas | 614.61 | J/mol×K | 1042.33 | Joback Calculated Property |
| Cp,gas | 621.45 | J/mol×K | 1084.98 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-(2-nitrophenyl)ethyl ester.
Sources
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