- InChI
- InChI=1S/C18H24Cl2O4/c1-13(2)11-23-17(21)6-4-3-5-7-18(22)24-12-14-8-15(19)10-16(20)9-14/h8-10,13H,3-7,11-12H2,1-2H3
- InChI Key
- MNJPDUWPZVYKOO-UHFFFAOYSA-N
- Formula
- C18H24Cl2O4
- SMILES
-
CC(C)COC(=O)CCCCCC(=O)OCc1cc(C
l)cc(Cl)c1 - Molecular Weight1
- 375.29
- 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 | -855.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 49.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.44 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.186 | Crippen Calculated Property | |
| McVol | 280.080 | ml/mol | McGowan Calculated Property |
| Pc | 1370.73 | kPa | Joback Calculated Property |
| Inp | [2548.00; 2548.00] |
|
|
| Inp | 2548.00 | NIST | |
| Inp | 2548.00 | NIST | |
| Tboil | 631.91 | K | Relay (1.0) Calculated Property |
| Tc | 847.00 | 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 | [394.34; 856.66] | 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 | 5.61370e+01 | |||
| Coefficient B | 1.42584e+00 | |||
| Coefficient C | -7.07320e-04 | |||
| Coefficient D | 8.20000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 394.34 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 475.67 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 548.90 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 614.30 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 672.12 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 722.62 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 766.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 802.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 832.83 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 856.66 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0006684; 0.0000665] | Pa×s | [473.58; 732.07] |
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 | -1.38483e+01 | |||
| Coefficient B | 3.09612e+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. | 473.58 | |||
| Temperature range, max. | 732.07 | |||
| η | 0.0006684 | Pa×s | 473.58 | Calculated Property |
| η | 0.0004599 | Pa×s | 502.30 | Calculated Property |
| η | 0.0003295 | Pa×s | 531.02 | Calculated Property |
| η | 0.0002443 | Pa×s | 559.74 | Calculated Property |
| η | 0.0001865 | Pa×s | 588.46 | Calculated Property |
| η | 0.0001460 | Pa×s | 617.18 | Calculated Property |
| η | 0.0001168 | Pa×s | 645.91 | Calculated Property |
| η | 0.0000953 | Pa×s | 674.63 | Calculated Property |
| η | 0.0000790 | Pa×s | 703.35 | Calculated Property |
| η | 0.0000665 | Pa×s | 732.07 | Calculated Property |
Similar Compounds
Find more compounds similar to Pimelic acid, 3,5-dichlorobenzyl isobutyl ester.
Sources
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