- InChI
- InChI=1S/C19H18N2O8/c22-18(28-12-14-4-1-6-16(10-14)20(24)25)8-3-9-19(23)29-13-15-5-2-7-17(11-15)21(26)27/h1-2,4-7,10-11H,3,8-9,12-13H2
- InChI Key
- PVDBONOUGHIODU-UHFFFAOYSA-N
- Formula
- C19H18N2O8
- SMILES
-
O=C(CCCC(=O)OCc1cccc([N+](=O)[
O-])c1)OCc1cccc([N+](=O)[O-])c 1 - Molecular Weight1
- 402.35
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -82.08 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -496.49 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 60.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 115.26 | kJ/mol | Joback Calculated Property |
| log10WS | -6.00 | Crippen Calculated Property | |
| logPoct/wat | 3.460 | Crippen Calculated Property | |
| McVol | 280.770 | ml/mol | McGowan Calculated Property |
| Pc | 1900.26 | kPa | Joback Calculated Property |
| Inp | [3585.00; 3585.00] |
|
|
| Inp | 3585.00 | NIST | |
| Inp | 3585.00 | NIST | |
| Tboil | 1153.70 | K | Joback Calculated Property |
| Tc | 1420.54 | K | Joback Calculated Property |
| Tfus | 813.31 | K | Joback Calculated Property |
| Vc | 1.095 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [893.89; 905.61] | J/mol×K | [1153.70; 1420.54] |
|
| Cp,gas | 893.89 | J/mol×K | 1153.70 | Joback Calculated Property |
| Cp,gas | 898.98 | J/mol×K | 1198.17 | Joback Calculated Property |
| Cp,gas | 902.59 | J/mol×K | 1242.65 | Joback Calculated Property |
| Cp,gas | 904.77 | J/mol×K | 1287.12 | Joback Calculated Property |
| Cp,gas | 905.61 | J/mol×K | 1331.59 | Joback Calculated Property |
| Cp,gas | 905.17 | J/mol×K | 1376.07 | Joback Calculated Property |
| Cp,gas | 903.51 | J/mol×K | 1420.54 | Joback Calculated Property |
Similar Compounds
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Sources
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