- InChI
- InChI=1S/C7H11Cl3O2/c1-3-4-5(2)12-6(11)7(8,9)10/h5H,3-4H2,1-2H3
- InChI Key
- GKGUCQJRCNVBMU-UHFFFAOYSA-N
- Formula
- C7H11Cl3O2
- SMILES
- CCCC(C)OC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 233.52
- CAS
- 78031-35-3
- Other Names
-
- Acetic acid, trichloro, 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -537.78 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.47 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.51 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.088 | Crippen Calculated Property | |
| McVol | 153.650 | ml/mol | McGowan Calculated Property |
| Inp | [1178.00; 1178.00] |
|
|
| Inp | 1178.00 | NIST | |
| Inp | 1178.00 | NIST | |
| I | [1469.00; 1469.00] |
|
|
| I | 1469.00 | NIST | |
| I | 1469.00 | NIST | |
| Tboil | 464.53 | 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 | [316.20; 372.82] | J/mol×K | [526.60; 733.08] |
|
| Cp,gas | 316.20 | J/mol×K | 526.60 | Joback Calculated Property |
| Cp,gas | 327.36 | J/mol×K | 561.01 | Joback Calculated Property |
| Cp,gas | 337.80 | J/mol×K | 595.43 | Joback Calculated Property |
| Cp,gas | 347.54 | J/mol×K | 629.84 | Joback Calculated Property |
| Cp,gas | 356.60 | J/mol×K | 664.26 | Joback Calculated Property |
| Cp,gas | 365.02 | J/mol×K | 698.67 | Joback Calculated Property |
| Cp,gas | 372.82 | J/mol×K | 733.08 | Joback Calculated Property |
| η | [0.0002220; 0.0065255] | Pa×s | [288.16; 526.60] |
|
| η | 0.0065255 | Pa×s | 288.16 | Joback Calculated Property |
| η | 0.0026400 | Pa×s | 327.90 | Joback Calculated Property |
| η | 0.0012989 | Pa×s | 367.64 | Joback Calculated Property |
| η | 0.0007339 | Pa×s | 407.38 | Joback Calculated Property |
| η | 0.0004589 | Pa×s | 447.12 | Joback Calculated Property |
| η | 0.0003099 | Pa×s | 486.86 | Joback Calculated Property |
| η | 0.0002220 | Pa×s | 526.60 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Trichloroacetic 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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