- InChI
- InChI=1S/C11H12N2O6/c1-7(2)6-19-11(14)8-3-9(12(15)16)5-10(4-8)13(17)18/h3-5,7H,6H2,1-2H3
- InChI Key
- BIDNGDDDZYVORY-UHFFFAOYSA-N
- Formula
- C11H12N2O6
- SMILES
-
CC(C)COC(=O)c1cc([N+](=O)[O-])
cc([N+](=O)[O-])c1 - Molecular Weight1
- 268.22
- CAS
- 10478-01-0
- 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.
- I : 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 | 0.8203 | Relay (... Calculated Property | |
| ΔfG° | -30.37 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -348.15 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 39.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.52 | kJ/mol | Relay (... Calculated Property |
| IE | 10.38 | eV | Relay (... Calculated Property |
| log10WS | -4.07 | Relay (... Calculated Property | |
| logPoct/wat | 2.316 | Crippen Calculated Property | |
| McVol | 184.370 | ml/mol | McGowan Calculated Property |
| Pc | 2784.72 | kPa | Joback Calculated Property |
| Inp | [1889.00; 1983.00] |
|
|
| Inp | 1889.00 | NIST | |
| Inp | 1897.00 | NIST | |
| Inp | 1910.00 | NIST | |
| Inp | Outlier 1983.00 | NIST | |
| Inp | 1903.00 | NIST | |
| Inp | 1903.00 | NIST | |
| I | [2788.00; 2825.00] |
|
|
| I | 2788.00 | NIST | |
| I | 2804.00 | NIST | |
| I | 2825.00 | NIST | |
| I | 2805.00 | NIST | |
| Tboil | 584.10 | K | Relay (... Calculated Property |
| Tc | 860.52 | K | Relay (... Calculated Property |
| Tfus | 337.16 | K | Relay (... Calculated Property |
| Vc | 0.652 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [534.59; 579.57] | J/mol×K | [867.25; 1121.93] |
|
| Cp,gas | 534.59 | J/mol×K | 867.25 | Joback Calculated Property |
| Cp,gas | 544.76 | J/mol×K | 909.70 | Joback Calculated Property |
| Cp,gas | 553.82 | J/mol×K | 952.14 | Joback Calculated Property |
| Cp,gas | 561.80 | J/mol×K | 994.59 | Joback Calculated Property |
| Cp,gas | 568.73 | J/mol×K | 1037.04 | Joback Calculated Property |
| Cp,gas | 574.64 | J/mol×K | 1079.48 | Joback Calculated Property |
| Cp,gas | 579.57 | J/mol×K | 1121.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3,5-dinitro, 2-methylpropyl ester.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.