- InChI
- InChI=1S/C21H31NO6/c1-2-3-4-5-6-7-8-15-27-20(23)13-10-14-21(24)28-17-18-11-9-12-19(16-18)22(25)26/h9,11-12,16H,2-8,10,13-15,17H2,1H3
- InChI Key
- IHQQLZWLEDALKE-UHFFFAOYSA-N
- Formula
- C21H31NO6
- SMILES
-
CCCCCCCCCOC(=O)CCCC(=O)OCc1ccc
c([N+](=O)[O-])c1 - Molecular Weight1
- 393.47
- 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° | -203.57 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -752.07 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 60.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.18 | kJ/mol | Joback Calculated Property |
| log10WS | -6.59 | Crippen Calculated Property | |
| logPoct/wat | 5.102 | Crippen Calculated Property | |
| McVol | 315.290 | ml/mol | McGowan Calculated Property |
| Pc | 1262.85 | kPa | Joback Calculated Property |
| Inp | 3123.00 | NIST | |
| Tboil | 1015.96 | K | Joback Calculated Property |
| Tc | 1244.92 | K | Joback Calculated Property |
| Tfus | 653.30 | K | Joback Calculated Property |
| Vc | 1.234 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1048.19; 1104.09] | J/mol×K | [1015.96; 1244.92] | 
|
| Cp,gas | 1048.19 | J/mol×K | 1015.96 | Joback Calculated Property |
| Cp,gas | 1060.90 | J/mol×K | 1054.12 | Joback Calculated Property |
| Cp,gas | 1072.19 | J/mol×K | 1092.28 | Joback Calculated Property |
| Cp,gas | 1082.12 | J/mol×K | 1130.44 | Joback Calculated Property |
| Cp,gas | 1090.71 | J/mol×K | 1168.60 | Joback Calculated Property |
| Cp,gas | 1098.02 | J/mol×K | 1206.76 | Joback Calculated Property |
| Cp,gas | 1104.09 | J/mol×K | 1244.92 | Joback Calculated Property |
Similar Compounds
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Sources
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