- InChI
- InChI=1S/C11H20Cl2O2/c1-8(6-11(2,3)4)5-10(14)15-7-9(12)13/h8-9H,5-7H2,1-4H3
- InChI Key
- RSKTUVAAPJFFDM-UHFFFAOYSA-N
- Formula
- C11H20Cl2O2
- SMILES
- CC(CC(=O)OCC(Cl)Cl)CC(C)(C)C
- Molecular Weight1
- 255.19
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -666.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.55 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.90 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.796 | Crippen Calculated Property | |
| McVol | 197.770 | ml/mol | McGowan Calculated Property |
| Inp | [1464.00; 1464.00] |
|
|
| Inp | 1464.00 | NIST | |
| Inp | 1464.00 | NIST | |
| Tboil | 514.04 | K | Relay (1.0) Calculated Property |
| Tc | 713.92 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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 | [279.89; 614.02] | 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 | 1.62430e+01 | |||
| Coefficient B | 1.14528e+00 | |||
| Coefficient C | -6.99000e-04 | |||
| Coefficient D | 1.51500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 279.89 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 340.64 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 394.36 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 441.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 482.66 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 518.19 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 548.61 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 574.40 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 596.05 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 614.02 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0087372; 0.0001784] | Pa×s | [288.32; 542.44] |
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 | -1.30460e+01 | |||
| Coefficient B | 2.39474e+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. | 288.32 | |||
| Temperature range, max. | 542.44 | |||
| η | 0.0087372 | Pa×s | 288.32 | Calculated Property |
| η | 0.0041651 | Pa×s | 316.56 | Calculated Property |
| η | 0.0022417 | Pa×s | 344.79 | Calculated Property |
| η | 0.0013251 | Pa×s | 373.03 | Calculated Property |
| η | 0.0008435 | Pa×s | 401.26 | Calculated Property |
| η | 0.0005697 | Pa×s | 429.50 | Calculated Property |
| η | 0.0004039 | Pa×s | 457.73 | Calculated Property |
| η | 0.0002980 | Pa×s | 485.97 | Calculated Property |
| η | 0.0002274 | Pa×s | 514.21 | Calculated Property |
| η | 0.0001784 | Pa×s | 542.44 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, 2,2-dichloroethyl 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
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