- InChI
- InChI=1S/C21H40O4/c1-16(2)13-18(4)25-20(23)12-10-8-9-11-19(22)24-15-17(3)14-21(5,6)7/h16-18H,8-15H2,1-7H3
- InChI Key
- ORDLIHMNBKOVLT-UHFFFAOYSA-N
- Formula
- C21H40O4
- SMILES
-
CC(C)CC(C)OC(=O)CCCCCC(=O)OCC(
C)CC(C)(C)C - Molecular Weight1
- 356.55
- 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 | -1163.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.63 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.530 | Crippen Calculated Property | |
| McVol | 321.630 | ml/mol | McGowan Calculated Property |
| Inp | 1665.00 | NIST | |
| Tboil | 600.29 | K | Relay (1.0) Calculated Property |
| Tc | 771.08 | K | Relay (1.0) Calculated Property |
| Tfus | 263.28 | 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 | [1015.15; 1112.80] | J/mol×K | [791.97; 977.35] | 
|
| Cp,gas | 1015.15 | J/mol×K | 791.97 | Joback Calculated Property |
| Cp,gas | 1034.31 | J/mol×K | 822.87 | Joback Calculated Property |
| Cp,gas | 1052.28 | J/mol×K | 853.76 | Joback Calculated Property |
| Cp,gas | 1069.07 | J/mol×K | 884.66 | Joback Calculated Property |
| Cp,gas | 1084.73 | J/mol×K | 915.55 | Joback Calculated Property |
| Cp,gas | 1099.30 | J/mol×K | 946.45 | Joback Calculated Property |
| Cp,gas | 1112.80 | J/mol×K | 977.35 | Joback Calculated Property |
| η | [0.0000227; 0.0032453] | Pa×s | [368.51; 791.97] |
|
| η | 0.0032453 | Pa×s | 368.51 | Joback Calculated Property |
| η | 0.0007297 | Pa×s | 439.09 | Joback Calculated Property |
| η | 0.0002481 | Pa×s | 509.66 | Joback Calculated Property |
| η | 0.0001096 | Pa×s | 580.24 | Joback Calculated Property |
| η | 0.0000578 | Pa×s | 650.82 | Joback Calculated Property |
| η | 0.0000346 | Pa×s | 721.39 | Joback Calculated Property |
| η | 0.0000227 | Pa×s | 791.97 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pimelic acid, 4-methyl-2-pentyl 2,4,4-trimethylpentyl 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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