- InChI
- InChI=1S/C21H40O4/c1-6-8-13-19(12-7-2)25-21(23)15-11-9-10-14-20(22)24-18(5)16-17(3)4/h17-19H,6-16H2,1-5H3
- InChI Key
- DDDAPXURJXLKPQ-UHFFFAOYSA-N
- Formula
- C21H40O4
- SMILES
-
CCCCC(CCC)OC(=O)CCCCCC(=O)OC(C
)CC(C)C - Molecular Weight1
- 356.54
- 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).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1134.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 48.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.23 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.817 | Crippen Calculated Property | |
| McVol | 321.630 | ml/mol | McGowan Calculated Property |
| Inp | [1667.00; 1667.00] |
|
|
| Inp | 1667.00 | NIST | |
| Inp | 1667.00 | NIST | |
| Tboil | 596.28 | K | Relay (1.0) Calculated Property |
| Tc | 771.97 | K | Relay (1.0) Calculated Property |
| Tfus | 228.33 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [1014.10; 1111.40] | J/mol×K | [795.20; 977.67] |
|
| Cp,gas | 1014.10 | J/mol×K | 795.20 | Joback Calculated Property |
| Cp,gas | 1033.18 | J/mol×K | 825.61 | Joback Calculated Property |
| Cp,gas | 1051.09 | J/mol×K | 856.02 | Joback Calculated Property |
| Cp,gas | 1067.84 | J/mol×K | 886.44 | Joback Calculated Property |
| Cp,gas | 1083.46 | J/mol×K | 916.85 | Joback Calculated Property |
| Cp,gas | 1097.98 | J/mol×K | 947.26 | Joback Calculated Property |
| Cp,gas | 1111.40 | J/mol×K | 977.67 | Joback Calculated Property |
| η | [0.0000281; 0.0030512] | Pa×s | [366.09; 795.20] |
|
| η | 0.0030512 | Pa×s | 366.09 | Joback Calculated Property |
| η | 0.0007376 | Pa×s | 437.61 | Joback Calculated Property |
| η | 0.0002657 | Pa×s | 509.13 | Joback Calculated Property |
| η | 0.0001231 | Pa×s | 580.64 | Joback Calculated Property |
| η | 0.0000675 | Pa×s | 652.16 | Joback Calculated Property |
| η | 0.0000417 | Pa×s | 723.68 | Joback Calculated Property |
| η | 0.0000281 | Pa×s | 795.20 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pimelic acid, 4-methyl-2-pentyl 4-octyl 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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