- InChI
- InChI=1S/C8H15ClO2/c1-4-5-6(2)11-8(10)7(3)9/h6-7H,4-5H2,1-3H3
- InChI Key
- QTQYTMIPKPUVCH-UHFFFAOYSA-N
- Formula
- C8H15ClO2
- SMILES
- CCCC(C)OC(=O)C(C)Cl
- Molecular Weight1
- 178.66
- CAS
- 88736-64-5
- Other Names
-
- 2-Chloropropionic acid, 2-pentyl 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -592.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.78 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.30 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.345 | Crippen Calculated Property | |
| McVol | 143.260 | ml/mol | McGowan Calculated Property |
| Inp | [1045.00; 1067.00] |
|
|
| Inp | 1050.00 | NIST | |
| Inp | 1045.00 | NIST | |
| Inp | 1067.00 | NIST | |
| Inp | 1063.00 | NIST | |
| Inp | 1059.00 | NIST | |
| Inp | 1050.00 | NIST | |
| I | [1385.00; 1404.00] |
|
|
| I | 1389.00 | NIST | |
| I | 1404.00 | NIST | |
| I | 1387.00 | NIST | |
| I | 1385.00 | NIST | |
| Tboil | 440.78 | 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, 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 | [204.31; 449.51] | 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 | 3.05520e+01 | |||
| Coefficient B | 7.27660e-01 | |||
| Coefficient C | -3.43600e-04 | |||
| Coefficient D | 3.49000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 204.31 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 246.52 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 284.74 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 319.07 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 349.61 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 376.49 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 399.81 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 419.68 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 436.21 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 449.51 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0132478; 0.0002452] | Pa×s | [222.17; 464.09] |
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 | -1.19775e+01 | |||
| Coefficient B | 1.70040e+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. | 222.17 | |||
| Temperature range, max. | 464.09 | |||
| η | 0.0132478 | Pa×s | 222.17 | Calculated Property |
| η | 0.0057995 | Pa×s | 249.05 | Calculated Property |
| η | 0.0029822 | Pa×s | 275.93 | Calculated Property |
| η | 0.0017257 | Pa×s | 302.81 | Calculated Property |
| η | 0.0010917 | Pa×s | 329.69 | Calculated Property |
| η | 0.0007401 | Pa×s | 356.57 | Calculated Property |
| η | 0.0005298 | Pa×s | 383.45 | Calculated Property |
| η | 0.0003962 | Pa×s | 410.33 | Calculated Property |
| η | 0.0003071 | Pa×s | 437.21 | Calculated Property |
| η | 0.0002452 | Pa×s | 464.09 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-chloro-, 1-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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