- InChI
- InChI=1S/C6H9ClO2/c1-3-4-9-6(8)5(2)7/h3,5H,1,4H2,2H3
- InChI Key
- FDCTVCOKDZZPRP-UHFFFAOYSA-N
- Formula
- C6H9ClO2
- SMILES
- C=CCOC(=O)C(C)Cl
- Molecular Weight1
- 148.59
- Other Names
-
- allyl 2-chloropropionate
- 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.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -404.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.23 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.343 | Crippen Calculated Property | |
| McVol | 110.780 | ml/mol | McGowan Calculated Property |
| Inp | [904.00; 949.00] |
|
|
| Inp | 914.00 | NIST | |
| Inp | 904.00 | NIST | |
| Inp | 928.00 | NIST | |
| Inp | 949.00 | NIST | |
| Inp | 935.00 | NIST | |
| Ip | [1382.00; 1387.00] |
|
|
| Ip | 1385.00 | NIST | |
| Ip | 1382.00 | NIST | |
| Ip | 1387.00 | NIST | |
| Ip | 1385.00 | NIST | |
| Tboil | 425.39 | 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 | [152.38; 317.28] | 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 | 3.10610e+01 | |||
| Coefficient B | 5.11720e-01 | |||
| Coefficient C | -2.54500e-04 | |||
| Coefficient D | 2.90000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 152.38 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 181.53 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 207.75 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 231.15 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 251.81 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 269.83 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 285.29 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 298.29 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 308.93 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 317.28 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0076482; 0.0002654] | Pa×s | [212.87; 432.42] |
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 | -1.14928e+01 | |||
| Coefficient B | 1.40910e+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. | 212.87 | |||
| Temperature range, max. | 432.42 | |||
| η | 0.0076482 | Pa×s | 212.87 | Calculated Property |
| η | 0.0038725 | Pa×s | 237.26 | Calculated Property |
| η | 0.0022260 | Pa×s | 261.66 | Calculated Property |
| η | 0.0014063 | Pa×s | 286.05 | Calculated Property |
| η | 0.0009549 | Pa×s | 310.45 | Calculated Property |
| η | 0.0006861 | Pa×s | 334.84 | Calculated Property |
| η | 0.0005155 | Pa×s | 359.23 | Calculated Property |
| η | 0.0004017 | Pa×s | 383.63 | Calculated Property |
| η | 0.0003225 | Pa×s | 408.02 | Calculated Property |
| η | 0.0002654 | Pa×s | 432.42 | Calculated Property |
Similar Compounds
Find more compounds similar to PROPANOIC ACID, 2-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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