- InChI
- InChI=1S/C20H38O4/c1-15(13-19(3,4)5)11-17(21)23-9-10-24-18(22)12-16(2)14-20(6,7)8/h15-16H,9-14H2,1-8H3
- InChI Key
- VMWGCKHVNGTNLU-UHFFFAOYSA-N
- Formula
- C20H38O4
- SMILES
-
CC(CC(=O)OCCOC(=O)CC(C)CC(C)(C
)C)CC(C)(C)C - Molecular Weight1
- 342.52
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1141.89 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.15 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.998 | Crippen Calculated Property | |
| McVol | 307.540 | ml/mol | McGowan Calculated Property |
| Inp | [2028.00; 2028.00] |
|
|
| Inp | 2028.00 | NIST | |
| Inp | 2028.00 | NIST | |
| Tboil | 578.99 | K | Relay (1.0) Calculated Property |
| Tc | 761.09 | K | Relay (1.0) Calculated Property |
| Tfus | 308.27 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [458.88; 1071.38] | 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 | -1.67840e+01 | |||
| Coefficient B | 2.05776e+00 | |||
| Coefficient C | -1.22500e-03 | |||
| Coefficient D | 2.55400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 458.88 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 569.20 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 667.06 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 753.28 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 828.67 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 894.03 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 950.18 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 997.91 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1038.04 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1071.38 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0029254; 0.0000470] | Pa×s | [374.66; 667.32] |
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 | -1.52557e+01 | |||
| Coefficient B | 3.52980e+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. | 374.66 | |||
| Temperature range, max. | 667.32 | |||
| η | 0.0029254 | Pa×s | 374.66 | Calculated Property |
| η | 0.0013786 | Pa×s | 407.18 | Calculated Property |
| η | 0.0007261 | Pa×s | 439.69 | Calculated Property |
| η | 0.0004177 | Pa×s | 472.21 | Calculated Property |
| η | 0.0002581 | Pa×s | 504.73 | Calculated Property |
| η | 0.0001690 | Pa×s | 537.25 | Calculated Property |
| η | 0.0001162 | Pa×s | 569.76 | Calculated Property |
| η | 0.0000831 | Pa×s | 602.28 | Calculated Property |
| η | 0.0000616 | Pa×s | 634.80 | Calculated Property |
| η | 0.0000470 | Pa×s | 667.32 | Calculated Property |
Similar Compounds
Find more compounds similar to Ethane-1,2-diyl bis(3,5,5-trimethylhexanoate).
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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