- InChI
- InChI=1S/C17H23ClO4/c1-4-11-21-15(19)17(5-2,6-3)16(20)22-12-13-7-9-14(18)10-8-13/h7-10H,4-6,11-12H2,1-3H3
- InChI Key
- RZZPEWZVWQVUCO-UHFFFAOYSA-N
- Formula
- C17H23ClO4
- SMILES
-
CCCOC(=O)C(CC)(CC)C(=O)OCc1ccc
(Cl)cc1 - Molecular Weight1
- 326.82
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -769.01 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.21 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.143 | Crippen Calculated Property | |
| McVol | 253.750 | ml/mol | McGowan Calculated Property |
| Inp | [2081.00; 2081.00] |
|
|
| Inp | 2081.00 | NIST | |
| Inp | 2081.00 | NIST | |
| Tboil | 615.16 | K | Relay (1.0) Calculated Property |
| Tfus | 289.29 | 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 | [356.03; 800.76] | 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 | 7.06500e+00 | |||
| Coefficient B | 1.50346e+00 | |||
| Coefficient C | -8.68160e-04 | |||
| Coefficient D | 1.58400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 356.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 437.31 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 509.46 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 572.97 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 628.35 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 676.09 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 716.71 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 750.69 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 778.54 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 800.77 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0009744; 0.0000760] | Pa×s | [437.29; 685.12] |
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 | -1.39876e+01 | |||
| Coefficient B | 3.08462e+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. | 437.29 | |||
| Temperature range, max. | 685.12 | |||
| η | 0.0009744 | Pa×s | 437.29 | Calculated Property |
| η | 0.0006416 | Pa×s | 464.83 | Calculated Property |
| η | 0.0004427 | Pa×s | 492.36 | Calculated Property |
| η | 0.0003177 | Pa×s | 519.90 | Calculated Property |
| η | 0.0002357 | Pa×s | 547.44 | Calculated Property |
| η | 0.0001800 | Pa×s | 574.97 | Calculated Property |
| η | 0.0001408 | Pa×s | 602.51 | Calculated Property |
| η | 0.0001126 | Pa×s | 630.05 | Calculated Property |
| η | 0.0000917 | Pa×s | 657.59 | Calculated Property |
| η | 0.0000760 | Pa×s | 685.12 | Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, 4-chlorobenzyl propyl 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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