- InChI
- InChI=1S/C17H32O4/c1-7-10-11-14(6)21-16(19)17(8-2,9-3)15(18)20-12-13(4)5/h13-14H,7-12H2,1-6H3
- InChI Key
- QZBJXPBFNBSOKL-UHFFFAOYSA-N
- Formula
- C17H32O4
- SMILES
-
CCCCC(C)OC(=O)C(CC)(CC)C(=O)OC
C(C)C - Molecular Weight1
- 300.43
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1035.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.19 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.114 | Crippen Calculated Property | |
| McVol | 265.270 | ml/mol | McGowan Calculated Property |
| Inp | [1645.00; 1645.00] |
|
|
| Inp | 1645.00 | NIST | |
| Inp | 1645.00 | NIST | |
| Tboil | 552.37 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [793.82; 885.36] | J/mol×K | [736.83; 922.80] |
|
| Cp,gas | 793.82 | J/mol×K | 736.83 | Joback Calculated Property |
| Cp,gas | 811.45 | J/mol×K | 767.82 | Joback Calculated Property |
| Cp,gas | 828.10 | J/mol×K | 798.82 | Joback Calculated Property |
| Cp,gas | 843.79 | J/mol×K | 829.81 | Joback Calculated Property |
| Cp,gas | 858.54 | J/mol×K | 860.81 | Joback Calculated Property |
| Cp,gas | 872.39 | J/mol×K | 891.80 | Joback Calculated Property |
| Cp,gas | 885.36 | J/mol×K | 922.80 | Joback Calculated Property |
| η | [0.0000570; 0.0017460] | Pa×s | [398.09; 736.83] |
|
| η | 0.0017460 | Pa×s | 398.09 | Joback Calculated Property |
| η | 0.0006925 | Pa×s | 454.55 | Joback Calculated Property |
| η | 0.0003369 | Pa×s | 511.00 | Joback Calculated Property |
| η | 0.0001892 | Pa×s | 567.46 | Joback Calculated Property |
| η | 0.0001179 | Pa×s | 623.92 | Joback Calculated Property |
| η | 0.0000795 | Pa×s | 680.37 | Joback Calculated Property |
| η | 0.0000570 | Pa×s | 736.83 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, 2-hexyl isobutyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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