- InChI
- InChI=1S/C22H32Cl2O4/c1-17(2)16-28-22(26)10-8-6-4-3-5-7-9-21(25)27-14-13-18-11-12-19(23)15-20(18)24/h11-12,15,17H,3-10,13-14,16H2,1-2H3
- InChI Key
- DYLLJKZMAHQZRV-UHFFFAOYSA-N
- Formula
- C22H32Cl2O4
- SMILES
-
CC(C)COC(=O)CCCCCCCCC(=O)OCCc1
ccc(Cl)cc1Cl - Molecular Weight1
- 431.39
- 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).
- 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 | -952.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 59.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 118.87 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 6.399 | Crippen Calculated Property | |
| McVol | 336.440 | ml/mol | McGowan Calculated Property |
| Inp | [2857.00; 2857.00] |
|
|
| Inp | 2857.00 | NIST | |
| Inp | 2857.00 | NIST | |
| Tboil | 675.87 | K | Relay (1.0) Calculated Property |
| Tfus | 310.08 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [479.20; 1063.02] | 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 | 5.25010e+01 | |||
| Coefficient B | 1.80584e+00 | |||
| Coefficient C | -9.24920e-04 | |||
| Coefficient D | 1.29600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 479.20 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 581.34 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 673.21 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 755.22 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 827.77 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 891.27 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 946.14 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 992.78 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1031.60 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1063.02 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0004059; 0.0000387] | Pa×s | [518.66; 799.41] |
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 | -1.45050e+01 | |||
| Coefficient B | 3.47276e+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. | 518.66 | |||
| Temperature range, max. | 799.41 | |||
| η | 0.0004059 | Pa×s | 518.66 | Calculated Property |
| η | 0.0002776 | Pa×s | 549.85 | Calculated Property |
| η | 0.0001978 | Pa×s | 581.05 | Calculated Property |
| η | 0.0001459 | Pa×s | 612.24 | Calculated Property |
| η | 0.0001108 | Pa×s | 643.44 | Calculated Property |
| η | 0.0000863 | Pa×s | 674.63 | Calculated Property |
| η | 0.0000688 | Pa×s | 705.83 | Calculated Property |
| η | 0.0000558 | Pa×s | 737.02 | Calculated Property |
| η | 0.0000461 | Pa×s | 768.21 | Calculated Property |
| η | 0.0000387 | Pa×s | 799.41 | Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, 2,4-dichlorophenethyl isobutyl 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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