- InChI
- InChI=1S/C21H31NO7/c1-3-4-5-6-7-8-14-28-20(23)10-9-11-21(24)29-16-17-12-13-19(27-2)18(15-17)22(25)26/h12-13,15H,3-11,14,16H2,1-2H3
- InChI Key
- CGLBHBPLWHMTBS-UHFFFAOYSA-N
- Formula
- C21H31NO7
- SMILES
-
CCCCCCCCOC(=O)CCCC(=O)OCc1ccc(
OC)c([N+](=O)[O-])c1 - Molecular Weight1
- 409.47
- 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° | -318.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -895.76 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 61.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.25 | kJ/mol | Joback Calculated Property |
| log10WS | -6.29 | Crippen Calculated Property | |
| logPoct/wat | 4.721 | Crippen Calculated Property | |
| McVol | 321.160 | ml/mol | McGowan Calculated Property |
| Pc | 1234.61 | kPa | Joback Calculated Property |
| Inp | 3150.00 | NIST | |
| Tboil | 1043.36 | K | Joback Calculated Property |
| Tc | 1277.49 | K | Joback Calculated Property |
| Tfus | 688.05 | K | Joback Calculated Property |
| Vc | 1.252 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1072.55; 1115.79] | J/mol×K | [1043.36; 1277.49] | 
|
| Cp,gas | 1072.55 | J/mol×K | 1043.36 | Joback Calculated Property |
| Cp,gas | 1083.93 | J/mol×K | 1082.38 | Joback Calculated Property |
| Cp,gas | 1093.61 | J/mol×K | 1121.40 | Joback Calculated Property |
| Cp,gas | 1101.62 | J/mol×K | 1160.42 | Joback Calculated Property |
| Cp,gas | 1107.98 | J/mol×K | 1199.44 | Joback Calculated Property |
| Cp,gas | 1112.70 | J/mol×K | 1238.47 | Joback Calculated Property |
| Cp,gas | 1115.79 | J/mol×K | 1277.49 | Joback Calculated Property |
Similar Compounds
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Sources
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