- InChI
- InChI=1S/C12H23ClO3/c1-11(7-9-15-2)10-16-12(14)6-4-3-5-8-13/h11H,3-10H2,1-2H3
- InChI Key
- LGSOBKQSTTXLJH-UHFFFAOYSA-N
- Formula
- C12H23ClO3
- SMILES
- COCCC(C)COC(=O)CCCCCCl
- Molecular Weight1
- 250.77
- 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.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -766.04 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.39 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.67 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.001 | Crippen Calculated Property | |
| McVol | 205.490 | ml/mol | McGowan Calculated Property |
| Inp | 1764.00 | NIST | |
| Tboil | 556.07 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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 | [517.99; 600.18] | J/mol×K | [591.79; 766.41] | 
|
| Cp,gas | 517.99 | J/mol×K | 591.79 | Joback Calculated Property |
| Cp,gas | 533.35 | J/mol×K | 620.89 | Joback Calculated Property |
| Cp,gas | 548.03 | J/mol×K | 650.00 | Joback Calculated Property |
| Cp,gas | 562.06 | J/mol×K | 679.10 | Joback Calculated Property |
| Cp,gas | 575.42 | J/mol×K | 708.20 | Joback Calculated Property |
| Cp,gas | 588.12 | J/mol×K | 737.31 | Joback Calculated Property |
| Cp,gas | 600.18 | J/mol×K | 766.41 | Joback Calculated Property |
| η | [0.0001192; 0.0037421] | Pa×s | [304.48; 591.79] |
|
| η | 0.0037421 | Pa×s | 304.48 | Joback Calculated Property |
| η | 0.0014262 | Pa×s | 352.37 | Joback Calculated Property |
| η | 0.0006847 | Pa×s | 400.25 | Joback Calculated Property |
| η | 0.0003845 | Pa×s | 448.13 | Joback Calculated Property |
| η | 0.0002414 | Pa×s | 496.02 | Joback Calculated Property |
| η | 0.0001645 | Pa×s | 543.90 | Joback Calculated Property |
| η | 0.0001192 | Pa×s | 591.79 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 6-Chlorohexanoic 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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