- InChI
- InChI=1S/C17H21Cl3O4/c1-11(2)5-4-10-23-14(21)6-3-7-15(22)24-17-13(19)9-8-12(18)16(17)20/h8-9,11H,3-7,10H2,1-2H3
- InChI Key
- WYMMYIJXBWGCSK-UHFFFAOYSA-N
- Formula
- C17H21Cl3O4
- SMILES
-
CC(C)CCCOC(=O)CCCC(=O)Oc1c(Cl)
ccc(Cl)c1Cl - Molecular Weight1
- 395.70
- 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 | -852.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 50.47 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 105.25 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.702 | Crippen Calculated Property | |
| McVol | 278.230 | ml/mol | McGowan Calculated Property |
| Inp | [2665.00; 2665.00] |
|
|
| Inp | 2665.00 | NIST | |
| Inp | 2665.00 | NIST | |
| Tboil | 632.02 | 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 | [389.09; 810.30] | 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 | 8.42360e+01 | |||
| Coefficient B | 1.27814e+00 | |||
| Coefficient C | -6.06280e-04 | |||
| Coefficient D | 5.42000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 389.09 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 462.93 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 529.62 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 589.31 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 642.19 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 688.42 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 728.17 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 761.62 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 788.94 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 810.30 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0004950; 0.0000656] | Pa×s | [504.75; 749.64] |
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 | -1.37963e+01 | |||
| Coefficient B | 3.12202e+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. | 504.75 | |||
| Temperature range, max. | 749.64 | |||
| η | 0.0004950 | Pa×s | 504.75 | Calculated Property |
| η | 0.0003607 | Pa×s | 531.96 | Calculated Property |
| η | 0.0002711 | Pa×s | 559.17 | Calculated Property |
| η | 0.0002092 | Pa×s | 586.38 | Calculated Property |
| η | 0.0001652 | Pa×s | 613.59 | Calculated Property |
| η | 0.0001331 | Pa×s | 640.80 | Calculated Property |
| η | 0.0001092 | Pa×s | 668.01 | Calculated Property |
| η | 0.0000909 | Pa×s | 695.22 | Calculated Property |
| η | 0.0000768 | Pa×s | 722.43 | Calculated Property |
| η | 0.0000656 | Pa×s | 749.64 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, isohexyl 2,3,6-trichlorophenyl 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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