- InChI
- InChI=1S/C15H12N2O6/c1-23-15(18)14(10-2-6-12(7-3-10)16(19)20)11-4-8-13(9-5-11)17(21)22/h2-9,14H,1H3
- InChI Key
- NNEDABBMQBFHAQ-UHFFFAOYSA-N
- Formula
- C15H12N2O6
- SMILES
-
COC(=O)C(c1ccc([N+](=O)[O-])cc
1)c1ccc([N+](=O)[O-])cc1 - Molecular Weight1
- 316.27
- 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 | 0.7994 | Relay (1.0) Calculated Property | |
| ΔfG° | 115.72 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -204.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.33 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.60 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.808 | Crippen Calculated Property | |
| McVol | 216.970 | ml/mol | McGowan Calculated Property |
| Pc | 2635.25 | kPa | Joback Calculated Property |
| Inp | [2676.00; 2676.00] |
|
|
| Inp | 2676.00 | NIST | |
| Inp | 2676.00 | NIST | |
| Tboil | 633.73 | K | Relay (1.0) Calculated Property |
| Tc | 968.58 | K | Relay (1.0) Calculated Property |
| Tfus | 397.48 | K | Relay (1.0) Calculated Property |
| Vc | 0.730 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [647.67; 682.25] | J/mol×K | [985.45; 1260.43] |
|
| Cp,gas | 647.67 | J/mol×K | 985.45 | Joback Calculated Property |
| Cp,gas | 656.37 | J/mol×K | 1031.28 | Joback Calculated Property |
| Cp,gas | 663.79 | J/mol×K | 1077.11 | Joback Calculated Property |
| Cp,gas | 670.00 | J/mol×K | 1122.94 | Joback Calculated Property |
| Cp,gas | 675.09 | J/mol×K | 1168.77 | Joback Calculated Property |
| Cp,gas | 679.15 | J/mol×K | 1214.60 | Joback Calculated Property |
| Cp,gas | 682.25 | J/mol×K | 1260.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to bis-(4-Nitrophenyl)acetic acid, methyl ester.
Sources
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