- InChI
- InChI=1S/C21H29Cl3O4/c1-4-5-6-7-8-9-10-11-12-27-19(25)21(2,3)20(26)28-18-16(23)13-15(22)14-17(18)24/h13-14H,4-12H2,1-3H3
- InChI Key
- GGDYUDDONKZEQB-UHFFFAOYSA-N
- Formula
- C21H29Cl3O4
- SMILES
-
CCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc
1c(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).
- 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 | -908.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 56.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 113.60 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 7.262 | Crippen Calculated Property | |
| McVol | 334.590 | ml/mol | McGowan Calculated Property |
| Inp | [2760.00; 2760.00] |
|
|
| Inp | 2760.00 | NIST | |
| Inp | 2760.00 | NIST | |
| Tboil | 623.76 | K | Relay (1.0) Calculated Property |
| Tfus | 310.18 | 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 | [472.80; 1017.59] | 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 | 5.78090e+01 | |||
| Coefficient B | 1.77806e+00 | |||
| Coefficient C | -9.92480e-04 | |||
| Coefficient D | 1.74200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 472.80 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 570.34 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 657.35 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 734.37 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 801.95 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 860.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 911.01 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 953.59 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 988.93 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1017.59 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0002401; 0.0000329] | Pa×s | [567.25; 815.60] |
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 | -1.48597e+01 | |||
| Coefficient B | 3.70138e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 567.25 | |||
| Temperature range, max. | 815.60 | |||
| η | 0.0002401 | Pa×s | 567.25 | Calculated Property |
| η | 0.0001774 | Pa×s | 594.84 | Calculated Property |
| η | 0.0001346 | Pa×s | 622.44 | Calculated Property |
| η | 0.0001046 | Pa×s | 650.03 | Calculated Property |
| η | 0.0000829 | Pa×s | 677.63 | Calculated Property |
| η | 0.0000670 | Pa×s | 705.22 | Calculated Property |
| η | 0.0000550 | Pa×s | 732.82 | Calculated Property |
| η | 0.0000458 | Pa×s | 760.41 | Calculated Property |
| η | 0.0000386 | Pa×s | 788.00 | Calculated Property |
| η | 0.0000329 | Pa×s | 815.60 | Calculated Property |
Similar Compounds
Find more compounds similar to Dimethylmalonic acid, decyl 2,4,6-trichlorophenyl 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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