- 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [493.87; 1311.72] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -1.37297e+02 | |||
| Coefficient B | 2.71212e+00 | |||
| Coefficient C | -1.54180e-03 | |||
| Coefficient D | 2.78700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 493.87 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 641.56 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 772.99 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 889.04 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 990.59 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1078.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1153.72 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1217.07 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1269.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1311.72 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0009809; 0.0000391] | Pa×s | [467.29; 791.25] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.47982e+01 | |||
| Coefficient B | 3.67812e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 467.29 | |||
| Temperature range, max. | 791.25 | |||
| η | 0.0009809 | Pa×s | 467.29 | Calculated Property |
| η | 0.0005586 | Pa×s | 503.29 | Calculated Property |
| η | 0.0003430 | Pa×s | 539.28 | Calculated Property |
| η | 0.0002238 | Pa×s | 575.28 | Calculated Property |
| η | 0.0001536 | Pa×s | 611.27 | Calculated Property |
| η | 0.0001099 | Pa×s | 647.27 | Calculated Property |
| η | 0.0000815 | Pa×s | 683.26 | Calculated Property |
| η | 0.0000622 | Pa×s | 719.26 | Calculated Property |
| η | 0.0000488 | Pa×s | 755.26 | Calculated Property |
| η | 0.0000391 | Pa×s | 791.25 | 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
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