- 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.
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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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [465.79; 1054.75] | 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 | 3.96100e+01 | |||
| Coefficient B | 1.79906e+00 | |||
| Coefficient C | -9.04520e-04 | |||
| Coefficient D | 1.20600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 465.79 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 568.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 660.49 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 743.02 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 816.18 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 880.34 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 935.90 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 983.24 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1022.73 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1054.75 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0005318; 0.0000454] | Pa×s | [488.74; 768.78] |
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 | -1.42942e+01 | |||
| Coefficient B | 3.30144e+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. | 488.74 | |||
| Temperature range, max. | 768.78 | |||
| η | 0.0005318 | Pa×s | 488.74 | Calculated Property |
| η | 0.0003550 | Pa×s | 519.86 | Calculated Property |
| η | 0.0002480 | Pa×s | 550.97 | Calculated Property |
| η | 0.0001800 | Pa×s | 582.09 | Calculated Property |
| η | 0.0001350 | Pa×s | 613.20 | Calculated Property |
| η | 0.0001041 | Pa×s | 644.32 | Calculated Property |
| η | 0.0000822 | Pa×s | 675.43 | Calculated Property |
| η | 0.0000663 | Pa×s | 706.55 | Calculated Property |
| η | 0.0000544 | Pa×s | 737.66 | Calculated Property |
| η | 0.0000454 | Pa×s | 768.78 | 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
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