- InChI
- InChI=1S/C12H19Cl3O4/c1-9(2)4-3-7-18-10(16)5-6-11(17)19-8-12(13,14)15/h9H,3-8H2,1-2H3
- InChI Key
- ZFKJXSGRVYKTJB-UHFFFAOYSA-N
- Formula
- C12H19Cl3O4
- SMILES
-
CC(C)CCCOC(=O)CCC(=O)OCC(Cl)(C
l)Cl - Molecular Weight1
- 333.64
- 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).
- Tc : Critical 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 | -968.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.23 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.659 | Crippen Calculated Property | |
| McVol | 231.540 | ml/mol | McGowan Calculated Property |
| Inp | [1912.00; 1912.00] |
|
|
| Inp | 1912.00 | NIST | |
| Inp | 1912.00 | NIST | |
| Tboil | 577.30 | K | Relay (1.0) Calculated Property |
| Tc | 765.41 | K | Relay (1.0) Calculated Property |
| Tfus | 311.60 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [331.16; 681.46] | 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 | 5.53160e+01 | |||
| Coefficient B | 1.18634e+00 | |||
| Coefficient C | -6.76000e-04 | |||
| Coefficient D | 1.15800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 331.16 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 395.54 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 452.69 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 503.00 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 546.82 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 584.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 616.47 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 643.03 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 664.57 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 681.46 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0022040; 0.0001117] | Pa×s | [386.84; 626.97] |
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 | -1.39039e+01 | |||
| Coefficient B | 3.01212e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 386.84 | |||
| Temperature range, max. | 626.97 | |||
| η | 0.0022040 | Pa×s | 386.84 | Calculated Property |
| η | 0.0013336 | Pa×s | 413.52 | Calculated Property |
| η | 0.0008576 | Pa×s | 440.20 | Calculated Property |
| η | 0.0005801 | Pa×s | 466.88 | Calculated Property |
| η | 0.0004093 | Pa×s | 493.56 | Calculated Property |
| η | 0.0002993 | Pa×s | 520.24 | Calculated Property |
| η | 0.0002256 | Pa×s | 546.93 | Calculated Property |
| η | 0.0001746 | Pa×s | 573.61 | Calculated Property |
| η | 0.0001383 | Pa×s | 600.29 | Calculated Property |
| η | 0.0001117 | Pa×s | 626.97 | Calculated Property |
Similar Compounds
Find more compounds similar to Succinic acid, isohexyl 2,2,2-trichloroethyl 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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