- InChI
- InChI=1S/C7H13ClO2/c1-5(2)6(3)10-7(9)4-8/h5-6H,4H2,1-3H3
- InChI Key
- YOUOQIIPGBGSJE-UHFFFAOYSA-N
- Formula
- C7H13ClO2
- SMILES
- CC(C)C(C)OC(=O)CCl
- Molecular Weight1
- 164.63
- Other Names
-
- Acetic acid, chloro, 1,2-dimethylpropyl 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -555.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.28 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.813 | Crippen Calculated Property | |
| McVol | 129.170 | ml/mol | McGowan Calculated Property |
| Inp | [1012.00; 1059.00] |
|
|
| Inp | 1059.00 | NIST | |
| Inp | 1012.00 | NIST | |
| Inp | 1059.00 | NIST | |
| I | 1414.00 | NIST | |
| Tboil | 444.84 | K | Relay (1.0) Calculated Property |
| Tfus | 240.29 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [183.09; 397.92] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 3.14610e+01 | |||
| Coefficient B | 6.32660e-01 | |||
| Coefficient C | -2.89200e-04 | |||
| Coefficient D | 2.30000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 183.09 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 220.10 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 253.66 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 283.84 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 310.70 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 334.33 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 354.79 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 372.16 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 386.52 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 397.92 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0143477; 0.0002520] | Pa×s | [210.90; 449.41] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.18603e+01 | |||
| Coefficient B | 1.60624e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 210.90 | |||
| Temperature range, max. | 449.41 | |||
| η | 0.0143477 | Pa×s | 210.90 | Calculated Property |
| η | 0.0061312 | Pa×s | 237.40 | Calculated Property |
| η | 0.0031079 | Pa×s | 263.90 | Calculated Property |
| η | 0.0017834 | Pa×s | 290.40 | Calculated Property |
| η | 0.0011230 | Pa×s | 316.91 | Calculated Property |
| η | 0.0007595 | Pa×s | 343.41 | Calculated Property |
| η | 0.0005432 | Pa×s | 369.91 | Calculated Property |
| η | 0.0004063 | Pa×s | 396.41 | Calculated Property |
| η | 0.0003152 | Pa×s | 422.91 | Calculated Property |
| η | 0.0002520 | Pa×s | 449.41 | Calculated Property |
Similar Compounds
Find more compounds similar to Chloroacetic acid, 3-methylbut-2-yl 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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