- InChI
- InChI=1S/C6H9ClO2/c1-2-5-9-6(8)3-4-7/h2H,1,3-5H2
- InChI Key
- CTPKUPQTROHREC-UHFFFAOYSA-N
- Formula
- C6H9ClO2
- SMILES
- C=CCOC(=O)CCCl
- Molecular Weight1
- 148.59
- 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 | -384.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.07 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.345 | Crippen Calculated Property | |
| McVol | 110.780 | ml/mol | McGowan Calculated Property |
| Inp | [968.00; 1004.00] |
|
|
| Inp | 977.00 | NIST | |
| Inp | 968.00 | NIST | |
| Inp | 989.00 | NIST | |
| Inp | 1004.00 | NIST | |
| Inp | 997.00 | NIST | |
| I | [1516.00; 1528.00] |
|
|
| I | 1521.00 | NIST | |
| I | 1516.00 | NIST | |
| I | 1528.00 | NIST | |
| Tboil | 446.25 | 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 | [152.70; 316.74] | 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 | 3.27430e+01 | |||
| Coefficient B | 5.05800e-01 | |||
| Coefficient C | -2.51300e-04 | |||
| Coefficient D | 2.95000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 152.70 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 181.54 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 207.51 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 230.70 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 251.21 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 269.12 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 284.54 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 297.55 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 308.26 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 316.74 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0047911; 0.0002837] | Pa×s | [227.87; 429.73] |
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 | -1.13588e+01 | |||
| Coefficient B | 1.37128e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 227.87 | |||
| Temperature range, max. | 429.73 | |||
| η | 0.0047911 | Pa×s | 227.87 | Calculated Property |
| η | 0.0027941 | Pa×s | 250.30 | Calculated Property |
| η | 0.0017806 | Pa×s | 272.73 | Calculated Property |
| η | 0.0012152 | Pa×s | 295.16 | Calculated Property |
| η | 0.0008753 | Pa×s | 317.58 | Calculated Property |
| η | 0.0006583 | Pa×s | 340.01 | Calculated Property |
| η | 0.0005129 | Pa×s | 362.44 | Calculated Property |
| η | 0.0004114 | Pa×s | 384.87 | Calculated Property |
| η | 0.0003381 | Pa×s | 407.30 | Calculated Property |
| η | 0.0002837 | Pa×s | 429.73 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 3-chloro, 2-propenyl 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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