- InChI
- InChI=1S/C21H29Cl3O4/c1-14(2)6-4-7-15(3)10-11-27-19(25)8-5-9-20(26)28-21-17(23)12-16(22)13-18(21)24/h12-15H,4-11H2,1-3H3
- InChI Key
- SVAJLRFUOHVUBF-UHFFFAOYSA-N
- Formula
- C21H29Cl3O4
- SMILES
-
CC(C)CCCC(C)CCOC(=O)CCCC(=O)Oc
1c(Cl)cc(Cl)cc1Cl - Molecular Weight1
- 451.81
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -942.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 57.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 116.44 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 7.118 | Crippen Calculated Property | |
| McVol | 334.590 | ml/mol | McGowan Calculated Property |
| Inp | [2917.00; 2917.00] |
|
|
| Inp | 2917.00 | NIST | |
| Inp | 2917.00 | NIST | |
| Tboil | 649.07 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, 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 | [473.63; 1017.20] | 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 | 7.89180e+01 | |||
| Coefficient B | 1.66406e+00 | |||
| Coefficient C | -8.27080e-04 | |||
| Coefficient D | 1.01300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 473.63 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 568.59 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 654.17 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 730.68 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 798.44 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 857.77 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 908.99 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 952.42 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 988.38 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1017.20 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0003418; 0.0000349] | Pa×s | [534.83; 816.77] |
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 | -1.45937e+01 | |||
| Coefficient B | 3.53648e+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. | 534.83 | |||
| Temperature range, max. | 816.77 | |||
| η | 0.0003418 | Pa×s | 534.83 | Calculated Property |
| η | 0.0002370 | Pa×s | 566.16 | Calculated Property |
| η | 0.0001708 | Pa×s | 597.48 | Calculated Property |
| η | 0.0001272 | Pa×s | 628.81 | Calculated Property |
| η | 0.0000974 | Pa×s | 660.14 | Calculated Property |
| η | 0.0000764 | Pa×s | 691.47 | Calculated Property |
| η | 0.0000612 | Pa×s | 722.79 | Calculated Property |
| η | 0.0000500 | Pa×s | 754.12 | Calculated Property |
| η | 0.0000414 | Pa×s | 785.45 | Calculated Property |
| η | 0.0000349 | Pa×s | 816.77 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, 2,4,6-trichlorophenyl 3,7-dimethyloctyl 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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