- InChI
- InChI=1S/C16H18Cl4O4/c1-9(2)8-23-12(21)5-3-4-6-13(22)24-16-14(19)10(17)7-11(18)15(16)20/h7,9H,3-6,8H2,1-2H3
- InChI Key
- IBKJTWOUNXFHHO-UHFFFAOYSA-N
- Formula
- C16H18Cl4O4
- SMILES
-
CC(C)COC(=O)CCCCC(=O)Oc1c(Cl)c
(Cl)cc(Cl)c1Cl - Molecular Weight1
- 416.12
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -837.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 51.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.92 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.965 | Crippen Calculated Property | |
| McVol | 276.380 | ml/mol | McGowan Calculated Property |
| Pc | 1464.61 | kPa | Joback Calculated Property |
| Inp | [2644.00; 2644.00] |
|
|
| Inp | 2644.00 | NIST | |
| Inp | 2644.00 | NIST | |
| Tboil | 634.46 | K | Relay (1.0) Calculated Property |
| Tc | 890.47 | 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 | [383.83; 763.93] | 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 | 1.12335e+02 | |||
| Coefficient B | 1.13044e+00 | |||
| Coefficient C | -5.05240e-04 | |||
| Coefficient D | 2.64000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 383.83 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 450.19 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 510.33 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 564.33 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 612.26 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 654.21 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 690.28 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 720.53 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 745.05 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 763.93 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0003808; 0.0000648] | Pa×s | [535.92; 767.24] |
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 | -1.37470e+01 | |||
| Coefficient B | 3.14792e+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. | 535.92 | |||
| Temperature range, max. | 767.24 | |||
| η | 0.0003808 | Pa×s | 535.92 | Calculated Property |
| η | 0.0002911 | Pa×s | 561.62 | Calculated Property |
| η | 0.0002278 | Pa×s | 587.32 | Calculated Property |
| η | 0.0001819 | Pa×s | 613.03 | Calculated Property |
| η | 0.0001480 | Pa×s | 638.73 | Calculated Property |
| η | 0.0001223 | Pa×s | 664.43 | Calculated Property |
| η | 0.0001025 | Pa×s | 690.13 | Calculated Property |
| η | 0.0000870 | Pa×s | 715.83 | Calculated Property |
| η | 0.0000747 | Pa×s | 741.54 | Calculated Property |
| η | 0.0000648 | Pa×s | 767.24 | Calculated Property |
Similar Compounds
Find more compounds similar to Adipic acid, isobutyl 2,3,5,6-tetrachlorophenyl ester.
Sources
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