- InChI
- InChI=1S/C25H44O4/c1-24(2,3)18-10-14-20(15-11-18)28-22(26)8-7-9-23(27)29-21-16-12-19(13-17-21)25(4,5)6/h18-21H,7-17H2,1-6H3
- InChI Key
- LLRPKUOCTIYRIM-UHFFFAOYSA-N
- Formula
- C25H44O4
- SMILES
-
CC(C)(C)C1CCC(OC(=O)CCCC(=O)OC
2CCC(C(C)(C)C)CC2)CC1 - Molecular Weight1
- 408.61
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1107.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 111.35 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.16 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 6.453 | Crippen Calculated Property | |
| McVol | 356.270 | ml/mol | McGowan Calculated Property |
| Inp | [2872.00; 2872.00] |
|
|
| Inp | 2872.00 | NIST | |
| Inp | 2872.00 | NIST | |
| Tfus | 395.04 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [1264.79; 1360.92] | J/mol×K | [911.34; 1130.36] |
|
| Cp,gas | 1264.79 | J/mol×K | 911.34 | Joback Calculated Property |
| Cp,gas | 1285.53 | J/mol×K | 947.84 | Joback Calculated Property |
| Cp,gas | 1304.28 | J/mol×K | 984.35 | Joback Calculated Property |
| Cp,gas | 1321.11 | J/mol×K | 1020.85 | Joback Calculated Property |
| Cp,gas | 1336.10 | J/mol×K | 1057.35 | Joback Calculated Property |
| Cp,gas | 1349.34 | J/mol×K | 1093.86 | Joback Calculated Property |
| Cp,gas | 1360.92 | J/mol×K | 1130.36 | Joback Calculated Property |
| η | [0.0000212; 0.0009809] | Pa×s | [467.29; 911.34] |
|
| η | 0.0009809 | Pa×s | 467.29 | Joback Calculated Property |
| η | 0.0003344 | Pa×s | 541.30 | Joback Calculated Property |
| η | 0.0001477 | Pa×s | 615.31 | Joback Calculated Property |
| η | 0.0000777 | Pa×s | 689.31 | Joback Calculated Property |
| η | 0.0000463 | Pa×s | 763.32 | Joback Calculated Property |
| η | 0.0000303 | Pa×s | 837.33 | Joback Calculated Property |
| η | 0.0000212 | Pa×s | 911.34 | Joback Calculated Property |
Similar Compounds
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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