- InChI
- InChI=1S/C6H11ClO2/c1-6(2,4-7)5(8)9-3/h4H2,1-3H3
- InChI Key
- CKYBSQGDQJXNSB-UHFFFAOYSA-N
- Formula
- C6H11ClO2
- SMILES
- COC(=O)C(C)(C)CCl
- Molecular Weight1
- 150.60
- CAS
- 21491-96-3
- Other Names
-
- Propionic acid, 3-chloro-2,2-dimethyl-, methyl ester
- Methyl chloropivalate
- 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).
- 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 | -525.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.23 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.08 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.424 | Crippen Calculated Property | |
| McVol | 115.080 | ml/mol | McGowan Calculated Property |
| Tboil | 425.99 | K | Relay (1.0) Calculated Property |
| Tfus | 231.53 | 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 | [223.91; 282.00] | J/mol×K | [429.30; 622.11] | 
|
| Cp,gas | 223.91 | J/mol×K | 429.30 | Joback Calculated Property |
| Cp,gas | 235.00 | J/mol×K | 461.44 | Joback Calculated Property |
| Cp,gas | 245.51 | J/mol×K | 493.57 | Joback Calculated Property |
| Cp,gas | 255.44 | J/mol×K | 525.71 | Joback Calculated Property |
| Cp,gas | 264.83 | J/mol×K | 557.84 | Joback Calculated Property |
| Cp,gas | 273.68 | J/mol×K | 589.98 | Joback Calculated Property |
| Cp,gas | 282.00 | J/mol×K | 622.11 | Joback Calculated Property |
| η | [0.0003005; 0.0083163] | Pa×s | [232.05; 429.30] |
|
| η | 0.0083163 | Pa×s | 232.05 | Joback Calculated Property |
| η | 0.0033920 | Pa×s | 264.93 | Joback Calculated Property |
| η | 0.0016865 | Pa×s | 297.80 | Joback Calculated Property |
| η | 0.0009635 | Pa×s | 330.67 | Joback Calculated Property |
| η | 0.0006091 | Pa×s | 363.55 | Joback Calculated Property |
| η | 0.0004155 | Pa×s | 396.42 | Joback Calculated Property |
| η | 0.0003005 | Pa×s | 429.30 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 3-chloro-2,2-dimethyl-, methyl 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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