- InChI
- InChI=1S/C12H15ClO2/c1-9-5-6-11(8-10(9)2)15-12(14)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3
- InChI Key
- FRQFOERERRZLDX-UHFFFAOYSA-N
- Formula
- C12H15ClO2
- SMILES
- Cc1ccc(OC(=O)CCCCl)cc1C
- Molecular Weight1
- 226.70
- 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.
- Tboil : Normal Boiling Point Temperature (K).
- 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 | -418.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.16 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.46 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.228 | Crippen Calculated Property | |
| McVol | 175.860 | ml/mol | McGowan Calculated Property |
| Inp | [1792.00; 1792.00] |
|
|
| Inp | 1792.00 | NIST | |
| Inp | 1792.00 | NIST | |
| Tboil | 563.55 | K | Relay (1.0) Calculated Property |
| Tfus | 280.66 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [237.63; 530.19] | 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 | 2.49730e+01 | |||
| Coefficient B | 8.97940e-01 | |||
| Coefficient C | -4.51920e-04 | |||
| Coefficient D | 5.92000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 237.63 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 288.70 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 334.70 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 375.80 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 412.20 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 444.08 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 471.63 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 495.04 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 514.50 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 530.19 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0016253; 0.0001876] | Pa×s | [348.71; 571.28] |
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 | -1.19634e+01 | |||
| Coefficient B | 1.93230e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 348.71 | |||
| Temperature range, max. | 571.28 | |||
| η | 0.0016253 | Pa×s | 348.71 | Calculated Property |
| η | 0.0011261 | Pa×s | 373.44 | Calculated Property |
| η | 0.0008166 | Pa×s | 398.17 | Calculated Property |
| η | 0.0006148 | Pa×s | 422.90 | Calculated Property |
| η | 0.0004777 | Pa×s | 447.63 | Calculated Property |
| η | 0.0003810 | Pa×s | 472.36 | Calculated Property |
| η | 0.0003109 | Pa×s | 497.09 | Calculated Property |
| η | 0.0002586 | Pa×s | 521.82 | Calculated Property |
| η | 0.0002187 | Pa×s | 546.55 | Calculated Property |
| η | 0.0001876 | Pa×s | 571.28 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Chlorobutyric acid, 3,4-dimethylphenyl 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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