- InChI
- InChI=1S/C15H19ClO4/c1-10(2)9-19-13(17)15(3,4)14(18)20-12-7-5-11(16)6-8-12/h5-8,10H,9H2,1-4H3
- InChI Key
- FIMZKLFPBAKZDH-UHFFFAOYSA-N
- Formula
- C15H19ClO4
- SMILES
-
CC(C)COC(=O)C(C)(C)C(=O)Oc1ccc
(Cl)cc1 - Molecular Weight1
- 298.77
- 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).
- Inp : Non-polar retention indices.
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -777.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.71 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.471 | Crippen Calculated Property | |
| McVol | 225.570 | ml/mol | McGowan Calculated Property |
| Inp | [1866.00; 1866.00] |
|
|
| Inp | 1866.00 | NIST | |
| Inp | 1866.00 | NIST | |
| Tfus | 310.25 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, 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 | [313.29; 698.12] | 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 | 7.20100e+00 | |||
| Coefficient B | 1.31938e+00 | |||
| Coefficient C | -7.62560e-04 | |||
| Coefficient D | 1.34100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 313.29 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 384.47 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 447.55 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 502.96 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 551.13 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 592.48 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 627.42 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 656.40 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 679.82 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 698.12 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0015439; 0.0000862] | Pa×s | [399.75; 658.65] |
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 | -1.38133e+01 | |||
| Coefficient B | 2.93412e+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. | 399.75 | |||
| Temperature range, max. | 658.65 | |||
| η | 0.0015439 | Pa×s | 399.75 | Calculated Property |
| η | 0.0009432 | Pa×s | 428.52 | Calculated Property |
| η | 0.0006131 | Pa×s | 457.28 | Calculated Property |
| η | 0.0004194 | Pa×s | 486.05 | Calculated Property |
| η | 0.0002993 | Pa×s | 514.82 | Calculated Property |
| η | 0.0002214 | Pa×s | 543.59 | Calculated Property |
| η | 0.0001688 | Pa×s | 572.35 | Calculated Property |
| η | 0.0001321 | Pa×s | 601.12 | Calculated Property |
| η | 0.0001057 | Pa×s | 629.89 | Calculated Property |
| η | 0.0000862 | Pa×s | 658.65 | Calculated Property |
Similar Compounds
Find more compounds similar to Dimethylmalonic acid, 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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