- InChI
- InChI=1S/C15H12N2O7/c1-24-14(18)15(19,10-5-4-6-11(9-10)16(20)21)12-7-2-3-8-13(12)17(22)23/h2-9,19H,1H3
- InChI Key
- VXUBPQYRKIGDTB-UHFFFAOYSA-N
- Formula
- C15H12N2O7
- SMILES
-
COC(=O)C(O)(c1cccc([N+](=O)[O-
])c1)c1ccccc1[N+](=O)[O-] - Molecular Weight1
- 332.27
- Other Names
-
- ortho,meta'-«alpha»-Hydroxydinitrodiphenylacetic acid, methyl ester
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 45.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 116.91 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.43 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.912 | Crippen Calculated Property | |
| McVol | 222.840 | ml/mol | McGowan Calculated Property |
| Inp | [2557.00; 2558.00] |
|
|
| Inp | 2557.00 | NIST | |
| Inp | 2558.00 | NIST | |
| Inp | 2558.00 | NIST | |
| Inp | 2557.00 | NIST | |
| Inp | 2558.00 | NIST | |
| Tboil | 624.32 | K | Relay (1.0) Calculated Property |
| Tfus | 334.09 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [296.00; 670.77] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -3.27500e+01 | |||
| Coefficient B | 1.45574e+00 | |||
| Coefficient C | -9.84920e-04 | |||
| Coefficient D | 2.32700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 296.00 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 369.29 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 432.95 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 487.72 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 534.34 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 573.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 606.03 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 632.58 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 653.91 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 670.77 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Nitrophenyl-3-nitrophenyl-hydroxyacetic acid, methyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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