- 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° | 60.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 116.84 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 7.010 | Crippen Calculated Property | |
| McVol | 334.590 | ml/mol | McGowan Calculated Property |
| Pc | 1081.35 | 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 | 892.68 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [473.94; 1016.66] | 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 | 8.06000e+01 | |||
| Coefficient B | 1.65814e+00 | |||
| Coefficient C | -8.23880e-04 | |||
| Coefficient D | 1.01800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 473.94 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 568.60 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 653.93 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 730.23 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 797.84 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 857.06 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 908.24 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 951.68 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 987.72 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1016.66 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0003046; 0.0000381] | Pa×s | [549.83; 816.40] |
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 | -1.44597e+01 | |||
| Coefficient B | 3.49866e+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. | 549.83 | |||
| Temperature range, max. | 816.40 | |||
| η | 0.0003046 | Pa×s | 549.83 | Calculated Property |
| η | 0.0002200 | Pa×s | 579.45 | Calculated Property |
| η | 0.0001640 | Pa×s | 609.07 | Calculated Property |
| η | 0.0001257 | Pa×s | 638.69 | Calculated Property |
| η | 0.0000986 | Pa×s | 668.31 | Calculated Property |
| η | 0.0000789 | Pa×s | 697.93 | Calculated Property |
| η | 0.0000644 | Pa×s | 727.55 | Calculated Property |
| η | 0.0000533 | Pa×s | 757.16 | Calculated Property |
| η | 0.0000448 | Pa×s | 786.78 | Calculated Property |
| η | 0.0000381 | Pa×s | 816.40 | Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, isobutyl 2,4,6-trichlorobenzyl ester.
Sources
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