- InChI
- InChI=1S/C21H31NO6/c1-4-7-8-9-10-11-16-27-19(23)21(5-2,6-3)20(24)28-18-14-12-17(13-15-18)22(25)26/h12-15H,4-11,16H2,1-3H3
- InChI Key
- XAXZXKIKPRBIDK-UHFFFAOYSA-N
- Formula
- C21H31NO6
- SMILES
-
CCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc
1ccc([N+](=O)[O-])cc1 - 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° | -200.73 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -760.82 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 53.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.88 | kJ/mol | Joback Calculated Property |
| log10WS | -6.50 | Crippen Calculated Property | |
| logPoct/wat | 5.210 | Crippen Calculated Property | |
| McVol | 315.290 | ml/mol | McGowan Calculated Property |
| Pc | 1280.08 | kPa | Joback Calculated Property |
| Inp | 2653.00 | NIST | |
| Tboil | 1012.73 | K | Joback Calculated Property |
| Tc | 1243.48 | K | Joback Calculated Property |
| Tfus | 655.72 | K | Joback Calculated Property |
| Vc | 1.222 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1048.49; 1108.49] | J/mol×K | [1012.73; 1243.48] | 
|
| Cp,gas | 1048.49 | J/mol×K | 1012.73 | Joback Calculated Property |
| Cp,gas | 1061.46 | J/mol×K | 1051.19 | Joback Calculated Property |
| Cp,gas | 1073.15 | J/mol×K | 1089.65 | Joback Calculated Property |
| Cp,gas | 1083.62 | J/mol×K | 1128.10 | Joback Calculated Property |
| Cp,gas | 1092.96 | J/mol×K | 1166.56 | Joback Calculated Property |
| Cp,gas | 1101.22 | J/mol×K | 1205.02 | Joback Calculated Property |
| Cp,gas | 1108.49 | J/mol×K | 1243.48 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, 4-nitrophenyl octyl ester.
Sources
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