- InChI
- InChI=1S/C17H22Cl2O4/c1-12(2)11-22-15(20)9-4-3-5-10-16(21)23-17-13(18)7-6-8-14(17)19/h6-8,12H,3-5,9-11H2,1-2H3
- InChI Key
- DKOZQCVMROLRHE-UHFFFAOYSA-N
- Formula
- C17H22Cl2O4
- SMILES
-
CC(C)COC(=O)CCCCCC(=O)Oc1c(Cl)
cccc1Cl - Molecular Weight1
- 361.26
- 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).
- IE : Ionization energy (eV).
- 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 | -822.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 46.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 5.049 | Crippen Calculated Property | |
| McVol | 265.990 | ml/mol | McGowan Calculated Property |
| Pc | 1473.62 | kPa | Joback Calculated Property |
| Inp | [2473.00; 2473.00] |
|
|
| Inp | 2473.00 | NIST | |
| Inp | 2473.00 | NIST | |
| Tboil | 606.07 | K | Relay (1.0) Calculated Property |
| Tc | 849.33 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [373.13; 805.07] | 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 | 5.70460e+01 | |||
| Coefficient B | 1.33084e+00 | |||
| Coefficient C | -6.52920e-04 | |||
| Coefficient D | 7.01000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 373.13 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 449.25 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 517.83 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 579.07 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 633.21 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 680.46 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 721.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 755.20 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 783.13 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 805.07 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0007511; 0.0000750] | Pa×s | [462.31; 716.50] |
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 | -1.36874e+01 | |||
| Coefficient B | 3.00196e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 462.31 | |||
| Temperature range, max. | 716.50 | |||
| η | 0.0007511 | Pa×s | 462.31 | Calculated Property |
| η | 0.0005168 | Pa×s | 490.55 | Calculated Property |
| η | 0.0003704 | Pa×s | 518.80 | Calculated Property |
| η | 0.0002747 | Pa×s | 547.04 | Calculated Property |
| η | 0.0002098 | Pa×s | 575.29 | Calculated Property |
| η | 0.0001644 | Pa×s | 603.53 | Calculated Property |
| η | 0.0001316 | Pa×s | 631.77 | Calculated Property |
| η | 0.0001074 | Pa×s | 660.02 | Calculated Property |
| η | 0.0000891 | Pa×s | 688.26 | Calculated Property |
| η | 0.0000750 | Pa×s | 716.50 | Calculated Property |
Similar Compounds
Find more compounds similar to Pimelic acid, 2,6-dichlorophenyl isobutyl ester.
Sources
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