- InChI
- InChI=1S/C16H19ClO5/c1-11(2)10-21-15(19)4-3-5-16(20)22-14-7-6-13(17)8-12(14)9-18/h6-9,11H,3-5,10H2,1-2H3
- InChI Key
- DRKFRKYSWLAMIM-UHFFFAOYSA-N
- Formula
- C16H19ClO5
- SMILES
-
CC(C)COC(=O)CCCC(=O)Oc1ccc(Cl)
cc1C=O - Molecular Weight1
- 326.78
- Other Names
-
- Glutaric acid, 2-acetyl-4-chlorophenyl isobutyl ester
- 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 | -894.89 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 42.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.51 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.427 | Crippen Calculated Property | |
| McVol | 241.230 | ml/mol | McGowan Calculated Property |
| Inp | [2392.00; 2392.00] |
|
|
| Inp | 2392.00 | NIST | |
| Inp | 2392.00 | NIST | |
| Tboil | 632.89 | K | Relay (1.0) Calculated Property |
| Tfus | 306.09 | 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 | [343.42; 735.98] | 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 | 5.64640e+01 | |||
| Coefficient B | 1.20354e+00 | |||
| Coefficient C | -5.71120e-04 | |||
| Coefficient D | 4.71000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 343.42 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 412.85 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 475.48 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 531.46 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 580.94 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 624.06 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 660.98 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 691.84 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 716.79 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 735.98 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0009453; 0.0001055] | Pa×s | [463.12; 708.96] |
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 | -1.32887e+01 | |||
| Coefficient B | 2.92911e+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. | 463.12 | |||
| Temperature range, max. | 708.96 | |||
| η | 0.0009453 | Pa×s | 463.12 | Calculated Property |
| η | 0.0006646 | Pa×s | 490.44 | Calculated Property |
| η | 0.0004850 | Pa×s | 517.75 | Calculated Property |
| η | 0.0003653 | Pa×s | 545.07 | Calculated Property |
| η | 0.0002826 | Pa×s | 572.38 | Calculated Property |
| η | 0.0002239 | Pa×s | 599.70 | Calculated Property |
| η | 0.0001810 | Pa×s | 627.01 | Calculated Property |
| η | 0.0001489 | Pa×s | 654.33 | Calculated Property |
| η | 0.0001245 | Pa×s | 681.64 | Calculated Property |
| η | 0.0001055 | Pa×s | 708.96 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, 2-formyl-4-chlorophenyl isobutyl 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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