- InChI
- InChI=1S/C27H41Cl3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-25(31)27(2,3)26(32)34-24-22(29)19-21(28)20-23(24)30/h19-20H,4-18H2,1-3H3
- InChI Key
- HRRRBSWPUNKJLD-UHFFFAOYSA-N
- Formula
- C27H41Cl3O4
- SMILES
-
CCCCCCCCCCCCCCCCOC(=O)C(C)(C)C
(=O)Oc1c(Cl)cc(Cl)cc1Cl - Molecular Weight1
- 535.97
- 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 | -1036.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 72.47 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 136.88 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 9.603 | Crippen Calculated Property | |
| McVol | 419.130 | ml/mol | McGowan Calculated Property |
| Inp | [3381.00; 3381.00] |
|
|
| Inp | 3381.00 | NIST | |
| Inp | 3381.00 | NIST | |
| Tboil | 665.63 | K | Relay (1.0) Calculated Property |
| Tfus | 320.11 | 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 | [600.08; 1327.13] | 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 | 5.23550e+01 | |||
| Coefficient B | 2.34806e+00 | |||
| Coefficient C | -1.31888e-03 | |||
| Coefficient D | 2.45600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 600.08 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 728.85 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 843.82 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 945.75 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1035.42 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1113.62 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1181.11 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1238.68 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1287.09 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1327.13 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0001049; 0.0000123] | Pa×s | [634.87; 932.40] |
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 | -1.58829e+01 | |||
| Coefficient B | 4.26634e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 634.87 | |||
| Temperature range, max. | 932.40 | |||
| η | 0.0001049 | Pa×s | 634.87 | Calculated Property |
| η | 0.0000752 | Pa×s | 667.93 | Calculated Property |
| η | 0.0000556 | Pa×s | 700.99 | Calculated Property |
| η | 0.0000423 | Pa×s | 734.05 | Calculated Property |
| η | 0.0000329 | Pa×s | 767.11 | Calculated Property |
| η | 0.0000262 | Pa×s | 800.16 | Calculated Property |
| η | 0.0000212 | Pa×s | 833.22 | Calculated Property |
| η | 0.0000174 | Pa×s | 866.28 | Calculated Property |
| η | 0.0000145 | Pa×s | 899.34 | Calculated Property |
| η | 0.0000123 | Pa×s | 932.40 | Calculated Property |
Similar Compounds
Find more compounds similar to Dimethylmalonic acid, hexadecyl 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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