- InChI
- InChI=1S/C16H19Cl3O4/c1-3-5-10(2)22-14(20)6-4-7-15(21)23-16-12(18)8-11(17)9-13(16)19/h8-10H,3-7H2,1-2H3
- InChI Key
- XKUKCFAPVBWWQW-UHFFFAOYSA-N
- Formula
- C16H19Cl3O4
- SMILES
-
CCCC(C)OC(=O)CCCC(=O)Oc1c(Cl)c
c(Cl)cc1Cl - Molecular Weight1
- 381.68
- 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 | -818.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.58 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.454 | Crippen Calculated Property | |
| McVol | 264.140 | ml/mol | McGowan Calculated Property |
| Inp | [2542.00; 2542.00] |
|
|
| Inp | 2542.00 | NIST | |
| Inp | 2542.00 | NIST | |
| Tboil | 603.98 | 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 | [367.87; 758.71] | 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 | 8.51450e+01 | |||
| Coefficient B | 1.18314e+00 | |||
| Coefficient C | -5.51880e-04 | |||
| Coefficient D | 4.23000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 367.87 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 436.51 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 498.54 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 554.08 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 603.28 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 646.26 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 683.16 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 714.11 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 739.25 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 758.71 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0005544; 0.0000741] | Pa×s | [493.48; 734.25] |
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 | -1.36334e+01 | |||
| Coefficient B | 3.02786e+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. | 493.48 | |||
| Temperature range, max. | 734.25 | |||
| η | 0.0005544 | Pa×s | 493.48 | Calculated Property |
| η | 0.0004044 | Pa×s | 520.23 | Calculated Property |
| η | 0.0003042 | Pa×s | 546.98 | Calculated Property |
| η | 0.0002350 | Pa×s | 573.74 | Calculated Property |
| η | 0.0001858 | Pa×s | 600.49 | Calculated Property |
| η | 0.0001498 | Pa×s | 627.24 | Calculated Property |
| η | 0.0001230 | Pa×s | 653.99 | Calculated Property |
| η | 0.0001025 | Pa×s | 680.74 | Calculated Property |
| η | 0.0000866 | Pa×s | 707.50 | Calculated Property |
| η | 0.0000741 | Pa×s | 734.25 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, 2,4,6-trichlorophenyl 2-pentyl 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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