- InChI
- InChI=1S/C8H15ClO2/c1-5(2)7(4)11-8(10)6(3)9/h5-7H,1-4H3
- InChI Key
- CERNFPCEYCDJQG-UHFFFAOYSA-N
- Formula
- C8H15ClO2
- SMILES
- CC(Cl)C(=O)OC(C)C(C)C
- Molecular Weight1
- 178.66
- 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).
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -593.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.47 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.22 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.201 | Crippen Calculated Property | |
| McVol | 143.260 | ml/mol | McGowan Calculated Property |
| Inp | [1032.00; 1054.00] |
|
|
| Inp | 1037.00 | NIST | |
| Inp | 1032.00 | NIST | |
| Inp | 1054.00 | NIST | |
| Inp | 1046.00 | NIST | |
| Inp | 1044.00 | NIST | |
| I | [1366.00; 1386.00] |
|
|
| I | 1368.00 | NIST | |
| I | 1386.00 | NIST | |
| I | 1369.00 | NIST | |
| I | 1366.00 | NIST | |
| Tboil | 442.65 | 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, Ionization energy, 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 | [203.99; 450.05] | 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 | 2.88700e+01 | |||
| Coefficient B | 7.33580e-01 | |||
| Coefficient C | -3.46800e-04 | |||
| Coefficient D | 3.44000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 203.99 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 246.51 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 284.98 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 319.52 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 350.22 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 377.19 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 400.56 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 420.42 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 436.88 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 450.05 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0242046; 0.0002279] | Pa×s | [207.17; 466.64] |
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 | -1.21115e+01 | |||
| Coefficient B | 1.73822e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 207.17 | |||
| Temperature range, max. | 466.64 | |||
| η | 0.0242046 | Pa×s | 207.17 | Calculated Property |
| η | 0.0086847 | Pa×s | 236.00 | Calculated Property |
| η | 0.0038952 | Pa×s | 264.83 | Calculated Property |
| η | 0.0020449 | Pa×s | 293.66 | Calculated Property |
| η | 0.0012047 | Pa×s | 322.49 | Calculated Property |
| η | 0.0007741 | Pa×s | 351.32 | Calculated Property |
| η | 0.0005319 | Pa×s | 380.15 | Calculated Property |
| η | 0.0003853 | Pa×s | 408.98 | Calculated Property |
| η | 0.0002913 | Pa×s | 437.81 | Calculated Property |
| η | 0.0002279 | Pa×s | 466.64 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-chloro, 1,2-dimethylpropyl 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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