- InChI
- InChI=1S/C8H15ClO3/c1-7(3-4-11-2)6-12-8(10)5-9/h7H,3-6H2,1-2H3
- InChI Key
- IODHLYFOVDUSHK-UHFFFAOYSA-N
- Formula
- C8H15ClO3
- SMILES
- COCCC(C)COC(=O)CCl
- Molecular Weight1
- 194.66
- 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.
- 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 | -678.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.76 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.441 | Crippen Calculated Property | |
| McVol | 149.130 | ml/mol | McGowan Calculated Property |
| Inp | [1285.00; 1285.00] |
|
|
| Inp | 1285.00 | NIST | |
| Inp | 1285.00 | NIST | |
| Tboil | 508.35 | K | Relay (1.0) Calculated Property |
| Tfus | 218.30 | 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 | [220.02; 467.47] | 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 | 5.77340e+01 | |||
| Coefficient B | 6.58540e-01 | |||
| Coefficient C | -2.29400e-04 | |||
| Coefficient D | -1.94000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 220.02 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 261.14 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 298.99 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 333.53 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 364.67 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 392.37 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 416.56 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 437.18 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 454.17 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 467.47 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0051758; 0.0002247] | Pa×s | [259.40; 476.78] |
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 | -1.21438e+01 | |||
| Coefficient B | 1.78467e+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. | 259.40 | |||
| Temperature range, max. | 476.78 | |||
| η | 0.0051758 | Pa×s | 259.40 | Calculated Property |
| η | 0.0028805 | Pa×s | 283.55 | Calculated Property |
| η | 0.0017576 | Pa×s | 307.71 | Calculated Property |
| η | 0.0011524 | Pa×s | 331.86 | Calculated Property |
| η | 0.0008001 | Pa×s | 356.01 | Calculated Property |
| η | 0.0005819 | Pa×s | 380.16 | Calculated Property |
| η | 0.0004396 | Pa×s | 404.32 | Calculated Property |
| η | 0.0003427 | Pa×s | 428.47 | Calculated Property |
| η | 0.0002744 | Pa×s | 452.62 | Calculated Property |
| η | 0.0002247 | Pa×s | 476.78 | Calculated Property |
Similar Compounds
Find more compounds similar to Chloroacetic acid, 4-methoxy-2-methylbutyl 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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