- InChI
- InChI=1S/C13H17ClO3/c1-10(7-8-16-2)9-17-13(15)11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3
- InChI Key
- CPQYPQHGPXSFPG-UHFFFAOYSA-N
- Formula
- C13H17ClO3
- SMILES
- COCCC(C)COC(=O)c1ccc(Cl)cc1
- Molecular Weight1
- 256.73
- 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 | -544.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.01 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.169 | Crippen Calculated Property | |
| McVol | 195.820 | ml/mol | McGowan Calculated Property |
| Inp | 1868.00 | NIST | |
| Tboil | 595.97 | K | Relay (1.0) Calculated Property |
| Tfus | 268.66 | 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 | [497.88; 572.71] | J/mol×K | [664.20; 873.60] | 
|
| Cp,gas | 497.88 | J/mol×K | 664.20 | Joback Calculated Property |
| Cp,gas | 512.51 | J/mol×K | 699.10 | Joback Calculated Property |
| Cp,gas | 526.26 | J/mol×K | 734.00 | Joback Calculated Property |
| Cp,gas | 539.15 | J/mol×K | 768.90 | Joback Calculated Property |
| Cp,gas | 551.19 | J/mol×K | 803.80 | Joback Calculated Property |
| Cp,gas | 562.37 | J/mol×K | 838.70 | Joback Calculated Property |
| Cp,gas | 572.71 | J/mol×K | 873.60 | Joback Calculated Property |
| η | [0.0001133; 0.0012831] | Pa×s | [384.52; 664.20] |
|
| η | 0.0012831 | Pa×s | 384.52 | Joback Calculated Property |
| η | 0.0006881 | Pa×s | 431.13 | Joback Calculated Property |
| η | 0.0004167 | Pa×s | 477.75 | Joback Calculated Property |
| η | 0.0002759 | Pa×s | 524.36 | Joback Calculated Property |
| η | 0.0001954 | Pa×s | 570.97 | Joback Calculated Property |
| η | 0.0001458 | Pa×s | 617.59 | Joback Calculated Property |
| η | 0.0001133 | Pa×s | 664.20 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Chlorobenzoic acid, 4-methoxy-2-methylbutyl 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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