- InChI
- InChI=1S/C11H10N2O7/c1-6(14)7(2)20-11(15)8-3-9(12(16)17)5-10(4-8)13(18)19/h3-5,7H,1-2H3
- InChI Key
- PUMPIKDMGFQJIX-UHFFFAOYSA-N
- Formula
- C11H10N2O7
- SMILES
-
CC(=O)C(C)OC(=O)c1cc([N+](=O)[
O-])cc([N+](=O)[O-])c1 - Molecular Weight1
- 282.21
- 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 | 0.8151 | Relay (... Calculated Property | |
| ΔfG° | -159.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -455.44 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 41.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.51 | kJ/mol | Relay (... Calculated Property |
| IE | 10.05 | eV | Relay (... Calculated Property |
| log10WS | -2.76 | Relay (... Calculated Property | |
| logPoct/wat | 1.637 | Crippen Calculated Property | |
| McVol | 185.940 | ml/mol | McGowan Calculated Property |
| Pc | 2979.54 | kPa | Joback Calculated Property |
| Inp | 2127.00 | NIST | |
| Tboil | 579.97 | K | Relay (... Calculated Property |
| Tc | 879.43 | K | Relay (... Calculated Property |
| Tfus | 372.17 | K | Relay (... Calculated Property |
| Vc | 0.647 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [537.68; 570.27] | J/mol×K | [921.12; 1179.97] | 
|
| Cp,gas | 537.68 | J/mol×K | 921.12 | Joback Calculated Property |
| Cp,gas | 545.85 | J/mol×K | 964.26 | Joback Calculated Property |
| Cp,gas | 552.89 | J/mol×K | 1007.40 | Joback Calculated Property |
| Cp,gas | 558.82 | J/mol×K | 1050.54 | Joback Calculated Property |
| Cp,gas | 563.67 | J/mol×K | 1093.69 | Joback Calculated Property |
| Cp,gas | 567.48 | J/mol×K | 1136.83 | Joback Calculated Property |
| Cp,gas | 570.27 | J/mol×K | 1179.97 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Oxobutan-2-yl 3,5-dinitrobenzoate.
Sources
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