- InChI
- InChI=1S/C17H23NO6/c1-5-17(6-2,15(19)23-11-12(3)4)16(20)24-14-10-8-7-9-13(14)18(21)22/h7-10,12H,5-6,11H2,1-4H3
- InChI Key
- XOCHEGWGVMLLPF-UHFFFAOYSA-N
- Formula
- C17H23NO6
- SMILES
-
CCC(CC)(C(=O)OCC(C)C)C(=O)Oc1c
cccc1[N+](=O)[O-] - Molecular Weight1
- 337.37
- 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° | -236.85 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -683.54 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 39.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.59 | kJ/mol | Joback Calculated Property |
| log10WS | -4.58 | Crippen Calculated Property | |
| logPoct/wat | 3.506 | Crippen Calculated Property | |
| McVol | 258.930 | ml/mol | McGowan Calculated Property |
| Pc | 1731.78 | kPa | Joback Calculated Property |
| Inp | 2222.00 | NIST | |
| Tboil | 920.77 | K | Joback Calculated Property |
| Tc | 1151.70 | K | Joback Calculated Property |
| Tfus | 595.64 | K | Joback Calculated Property |
| Vc | 0.993 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [813.63; 871.51] | J/mol×K | [920.77; 1151.70] | 
|
| Cp,gas | 813.63 | J/mol×K | 920.77 | Joback Calculated Property |
| Cp,gas | 826.16 | J/mol×K | 959.26 | Joback Calculated Property |
| Cp,gas | 837.46 | J/mol×K | 997.75 | Joback Calculated Property |
| Cp,gas | 847.59 | J/mol×K | 1036.24 | Joback Calculated Property |
| Cp,gas | 856.61 | J/mol×K | 1074.72 | Joback Calculated Property |
| Cp,gas | 864.57 | J/mol×K | 1113.21 | Joback Calculated Property |
| Cp,gas | 871.51 | J/mol×K | 1151.70 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, isobutyl 2-nitrophenyl ester.
Sources
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