- InChI
- InChI=1S/C20H23NO12/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(33-16)32-15-7-5-14(6-8-15)21(26)27/h5-8,16-20H,9H2,1-4H3/t16-,17+,18+,19-,20-/m1/s1
- InChI Key
- BEUISCKWILNFIL-LCWAXJCOSA-N
- Formula
- C20H23NO12
- SMILES
-
CC(=O)OCC1OC(Oc2ccc([N+](=O)[O
-])cc2)C(OC(C)=O)C(OC(C)=O)C1O C(C)=O - Molecular Weight1
- 469.40
- CAS
- 2872-66-4
- 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).
- 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 | 0.9764 | Relay (... Calculated Property | |
| ΔfG° | -877.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1719.58 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 69.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 144.88 | kJ/mol | Relay (... Calculated Property |
| IE | 8.86 | eV | Relay (... Calculated Property |
| log10WS | -2.39 | Relay (... Calculated Property | |
| logPoct/wat | 1.057 | Crippen Calculated Property | |
| McVol | 316.960 | ml/mol | McGowan Calculated Property |
| Pc | 1503.48 | kPa | Joback Calculated Property |
| Tboil | 688.60 | K | Relay (... Calculated Property |
| Tc | 950.12 | K | Relay (... Calculated Property |
| Tfus | 376.11 | K | Relay (... Calculated Property |
| Vc | 1.138 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [985.82; 1076.74] | J/mol×K | [1195.90; 1464.16] | 
|
| Cp,gas | 1076.74 | J/mol×K | 1195.90 | Joback Calculated Property |
| Cp,gas | 1071.62 | J/mol×K | 1240.61 | Joback Calculated Property |
| Cp,gas | 1062.62 | J/mol×K | 1285.32 | Joback Calculated Property |
| Cp,gas | 1049.63 | J/mol×K | 1330.03 | Joback Calculated Property |
| Cp,gas | 1032.56 | J/mol×K | 1374.74 | Joback Calculated Property |
| Cp,gas | 1011.32 | J/mol×K | 1419.45 | Joback Calculated Property |
| Cp,gas | 985.82 | J/mol×K | 1464.16 | Joback Calculated Property |
Similar Compounds
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Sources
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