- InChI
- InChI=1S/C22H33ClO4/c1-17(2)15-26-21(24)10-8-6-4-5-7-9-11-22(25)27-16-19-12-13-20(23)14-18(19)3/h12-14,17H,4-11,15-16H2,1-3H3
- InChI Key
- TYMWATLVZORJBM-UHFFFAOYSA-N
- Formula
- C22H33ClO4
- SMILES
-
Cc1cc(Cl)ccc1COC(=O)CCCCCCCCC(
=O)OCC(C)C - Molecular Weight1
- 396.95
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -926.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 55.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 111.41 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 6.012 | Crippen Calculated Property | |
| McVol | 324.200 | ml/mol | McGowan Calculated Property |
| Inp | [2827.00; 2827.00] |
|
|
| Inp | 2827.00 | NIST | |
| Inp | 2827.00 | NIST | |
| Tboil | 662.69 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1010.76; 1084.19] | J/mol×K | [893.03; 1098.26] |
|
| Cp,gas | 1010.76 | J/mol×K | 893.03 | Joback Calculated Property |
| Cp,gas | 1026.23 | J/mol×K | 927.23 | Joback Calculated Property |
| Cp,gas | 1040.37 | J/mol×K | 961.44 | Joback Calculated Property |
| Cp,gas | 1053.21 | J/mol×K | 995.64 | Joback Calculated Property |
| Cp,gas | 1064.77 | J/mol×K | 1029.85 | Joback Calculated Property |
| Cp,gas | 1075.09 | J/mol×K | 1064.05 | Joback Calculated Property |
| Cp,gas | 1084.19 | J/mol×K | 1098.26 | Joback Calculated Property |
| η | [0.0000250; 0.0005318] | Pa×s | [488.74; 893.03] |
|
| η | 0.0005318 | Pa×s | 488.74 | Joback Calculated Property |
| η | 0.0002346 | Pa×s | 556.12 | Joback Calculated Property |
| η | 0.0001235 | Pa×s | 623.50 | Joback Calculated Property |
| η | 0.0000737 | Pa×s | 690.88 | Joback Calculated Property |
| η | 0.0000482 | Pa×s | 758.27 | Joback Calculated Property |
| η | 0.0000338 | Pa×s | 825.65 | Joback Calculated Property |
| η | 0.0000250 | Pa×s | 893.03 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, 4-chloro-2-methylbenzyl 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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