- 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.
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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [416.52; 488.98] | J/mol×K | [606.45; 816.11] |
|
| Cp,gas | 416.52 | J/mol×K | 606.45 | Joback Calculated Property |
| Cp,gas | 430.61 | J/mol×K | 641.39 | Joback Calculated Property |
| Cp,gas | 443.88 | J/mol×K | 676.34 | Joback Calculated Property |
| Cp,gas | 456.33 | J/mol×K | 711.28 | Joback Calculated Property |
| Cp,gas | 467.99 | J/mol×K | 746.23 | Joback Calculated Property |
| Cp,gas | 478.86 | J/mol×K | 781.17 | Joback Calculated Property |
| Cp,gas | 488.98 | J/mol×K | 816.11 | Joback Calculated Property |
| η | [0.0001542; 0.0016253] | Pa×s | [348.71; 606.45] |
|
| η | 0.0016253 | Pa×s | 348.71 | Joback Calculated Property |
| η | 0.0008851 | Pa×s | 391.67 | Joback Calculated Property |
| η | 0.0005435 | Pa×s | 434.62 | Joback Calculated Property |
| η | 0.0003644 | Pa×s | 477.58 | Joback Calculated Property |
| η | 0.0002609 | Pa×s | 520.54 | Joback Calculated Property |
| η | 0.0001966 | Pa×s | 563.49 | Joback Calculated Property |
| η | 0.0001542 | Pa×s | 606.45 | Joback 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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