- InChI
- InChI=1S/C7H12Cl2O2/c1-3-4-5(2)11-7(10)6(8)9/h5-6H,3-4H2,1-2H3
- InChI Key
- BSBLGRPLLFXELO-UHFFFAOYSA-N
- Formula
- C7H12Cl2O2
- SMILES
- CCCC(C)OC(=O)C(Cl)Cl
- Molecular Weight1
- 199.07
- CAS
- 90380-55-5
- Other Names
-
- Acetic acid, dichloro, 1-methylbutyl ester
- 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.
- I : 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 | -554.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.66 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.58 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.522 | Crippen Calculated Property | |
| McVol | 141.410 | ml/mol | McGowan Calculated Property |
| Inp | 1102.00 | NIST | |
| I | [1504.00; 1504.00] |
|
|
| I | 1504.00 | NIST | |
| I | 1504.00 | NIST | |
| Tboil | 452.89 | K | Relay (1.0) Calculated Property |
| Tfus | 211.14 | 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 | [287.81; 347.47] | J/mol×K | [491.96; 685.34] |
|
| Cp,gas | 287.81 | J/mol×K | 491.96 | Joback Calculated Property |
| Cp,gas | 299.08 | J/mol×K | 524.19 | Joback Calculated Property |
| Cp,gas | 309.81 | J/mol×K | 556.42 | Joback Calculated Property |
| Cp,gas | 320.01 | J/mol×K | 588.65 | Joback Calculated Property |
| Cp,gas | 329.68 | J/mol×K | 620.88 | Joback Calculated Property |
| Cp,gas | 338.83 | J/mol×K | 653.11 | Joback Calculated Property |
| Cp,gas | 347.47 | J/mol×K | 685.34 | Joback Calculated Property |
| η | [0.0002361; 0.0102239] | Pa×s | [240.82; 491.96] |
|
| η | 0.0102239 | Pa×s | 240.82 | Joback Calculated Property |
| η | 0.0034273 | Pa×s | 282.68 | Joback Calculated Property |
| η | 0.0015231 | Pa×s | 324.53 | Joback Calculated Property |
| η | 0.0008146 | Pa×s | 366.39 | Joback Calculated Property |
| η | 0.0004954 | Pa×s | 408.25 | Joback Calculated Property |
| η | 0.0003304 | Pa×s | 450.10 | Joback Calculated Property |
| η | 0.0002361 | Pa×s | 491.96 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Dichloroacetic acid, 2-pentyl 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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