- InChI
- InChI=1S/C6H11ClO2/c1-3-5(2)9-6(8)4-7/h5H,3-4H2,1-2H3
- InChI Key
- MCUHSYTVMNEJFT-UHFFFAOYSA-N
- Formula
- C6H11ClO2
- SMILES
- CCC(C)OC(=O)CCl
- Molecular Weight1
- 150.60
- CAS
- 17696-64-9
- Other Names
-
- Chloroacetic acid, 2-butyl ester
- Chloroacetic acid, sec-butyl 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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 | -534.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.29 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.567 | Crippen Calculated Property | |
| McVol | 115.080 | ml/mol | McGowan Calculated Property |
| Inp | [941.00; 941.00] |
|
|
| Inp | 941.00 | NIST | |
| Inp | 941.00 | NIST | |
| I | [1362.00; 1362.00] |
|
|
| I | 1362.00 | NIST | |
| I | 1362.00 | NIST | |
| Tboil | 427.51 | K | Relay (1.0) Calculated Property |
| Tfus | 221.66 | 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 | [221.51; 276.72] | J/mol×K | [432.09; 617.11] |
|
| Cp,gas | 221.51 | J/mol×K | 432.09 | Joback Calculated Property |
| Cp,gas | 231.73 | J/mol×K | 462.93 | Joback Calculated Property |
| Cp,gas | 241.54 | J/mol×K | 493.76 | Joback Calculated Property |
| Cp,gas | 250.94 | J/mol×K | 524.60 | Joback Calculated Property |
| Cp,gas | 259.94 | J/mol×K | 555.44 | Joback Calculated Property |
| Cp,gas | 268.53 | J/mol×K | 586.27 | Joback Calculated Property |
| Cp,gas | 276.72 | J/mol×K | 617.11 | Joback Calculated Property |
| η | [0.0002734; 0.0086734] | Pa×s | [214.63; 432.09] |
|
| η | 0.0086734 | Pa×s | 214.63 | Joback Calculated Property |
| η | 0.0032153 | Pa×s | 250.87 | Joback Calculated Property |
| η | 0.0015313 | Pa×s | 287.12 | Joback Calculated Property |
| η | 0.0008612 | Pa×s | 323.36 | Joback Calculated Property |
| η | 0.0005439 | Pa×s | 359.60 | Joback Calculated Property |
| η | 0.0003737 | Pa×s | 395.85 | Joback Calculated Property |
| η | 0.0002734 | Pa×s | 432.09 | Joback Calculated Property |
| ΔvapH | 49.60 | kJ/mol | 365.50 | NIST |
Similar Compounds
Find more compounds similar to Acetic acid, chloro-, 1-methylpropyl 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
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