- InChI
- InChI=1S/C21H29Cl3O4/c1-15(2)13-27-20(25)9-7-5-3-4-6-8-10-21(26)28-14-17-18(23)11-16(22)12-19(17)24/h11-12,15H,3-10,13-14H2,1-2H3
- InChI Key
- LQUIBOVJZSBXJR-UHFFFAOYSA-N
- Formula
- C21H29Cl3O4
- SMILES
-
CC(C)COC(=O)CCCCCCCCC(=O)OCc1c
(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).
- Pc : Critical Pressure (kPa).
- 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 | -942.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 57.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 115.78 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 7.010 | Crippen Calculated Property | |
| McVol | 334.590 | ml/mol | McGowan Calculated Property |
| Pc | 1142.12 | kPa | Joback Calculated Property |
| Inp | [2985.00; 2985.00] |
|
|
| Inp | 2985.00 | NIST | |
| Inp | 2985.00 | NIST | |
| Tboil | 668.58 | K | Relay (1.0) Calculated Property |
| Tc | 890.32 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1010.56; 1066.58] | J/mol×K | [985.93; 1208.79] |
|
| Cp,gas | 1010.56 | J/mol×K | 985.93 | Joback Calculated Property |
| Cp,gas | 1023.13 | J/mol×K | 1023.07 | Joback Calculated Property |
| Cp,gas | 1034.38 | J/mol×K | 1060.22 | Joback Calculated Property |
| Cp,gas | 1044.32 | J/mol×K | 1097.36 | Joback Calculated Property |
| Cp,gas | 1052.98 | J/mol×K | 1134.50 | Joback Calculated Property |
| Cp,gas | 1060.39 | J/mol×K | 1171.64 | Joback Calculated Property |
| Cp,gas | 1066.58 | J/mol×K | 1208.79 | Joback Calculated Property |
| η | [0.0000277; 0.0002412] | Pa×s | [609.49; 985.93] |
|
| η | 0.0002412 | Pa×s | 609.49 | Joback Calculated Property |
| η | 0.0001421 | Pa×s | 672.23 | Joback Calculated Property |
| η | 0.0000916 | Pa×s | 734.97 | Joback Calculated Property |
| η | 0.0000633 | Pa×s | 797.71 | Joback Calculated Property |
| η | 0.0000462 | Pa×s | 860.45 | Joback Calculated Property |
| η | 0.0000351 | Pa×s | 923.19 | Joback Calculated Property |
| η | 0.0000277 | Pa×s | 985.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, isobutyl 2,4,6-trichlorobenzyl ester.
Sources
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