- InChI
- InChI=1S/C24H42O4/c1-23(2,3)17-7-11-19(12-8-17)27-21(25)15-16-22(26)28-20-13-9-18(10-14-20)24(4,5)6/h17-20H,7-16H2,1-6H3
- InChI Key
- IJKKIWACMLFLBE-UHFFFAOYSA-N
- Formula
- C24H42O4
- SMILES
-
CC(C)(C)C1CCC(OC(=O)CCC(=O)OC2
CCC(C(C)(C)C)CC2)CC1 - Molecular Weight1
- 394.59
- 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 | -1078.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 109.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.27 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 6.063 | Crippen Calculated Property | |
| McVol | 342.180 | ml/mol | McGowan Calculated Property |
| Inp | [2812.00; 2812.00] |
|
|
| Inp | 2812.00 | NIST | |
| Inp | 2812.00 | NIST | |
| Tfus | 403.18 | 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 | [472.66; 1260.13] | 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 | -1.36388e+02 | |||
| Coefficient B | 2.61712e+00 | |||
| Coefficient C | -1.48740e-03 | |||
| Coefficient D | 2.66800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 472.66 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 615.14 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 741.91 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 853.81 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 951.68 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1036.36 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1108.70 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1169.55 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1219.75 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1260.13 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0011421; 0.0000448] | Pa×s | [456.02; 775.47] |
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 | -1.46341e+01 | |||
| Coefficient B | 3.58396e+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. | 456.02 | |||
| Temperature range, max. | 775.47 | |||
| η | 0.0011421 | Pa×s | 456.02 | Calculated Property |
| η | 0.0006475 | Pa×s | 491.51 | Calculated Property |
| η | 0.0003962 | Pa×s | 527.01 | Calculated Property |
| η | 0.0002580 | Pa×s | 562.50 | Calculated Property |
| η | 0.0001767 | Pa×s | 598.00 | Calculated Property |
| η | 0.0001263 | Pa×s | 633.49 | Calculated Property |
| η | 0.0000936 | Pa×s | 668.99 | Calculated Property |
| η | 0.0000714 | Pa×s | 704.48 | Calculated Property |
| η | 0.0000560 | Pa×s | 739.97 | Calculated Property |
| η | 0.0000448 | Pa×s | 775.47 | 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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