- InChI
- InChI=1S/C7H11ClO2/c1-3-5-10-7(9)6(8)4-2/h3,6H,1,4-5H2,2H3
- InChI Key
- TZIYTVFUJREYDE-UHFFFAOYSA-N
- Formula
- C7H11ClO2
- SMILES
- C=CCOC(=O)C(Cl)CC
- Molecular Weight1
- 162.61
- 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 | -441.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.03 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.733 | Crippen Calculated Property | |
| McVol | 124.870 | ml/mol | McGowan Calculated Property |
| Inp | [994.00; 1028.00] |
|
|
| Inp | 1020.00 | NIST | |
| Inp | 994.00 | NIST | |
| Inp | 1016.00 | NIST | |
| Inp | 1028.00 | NIST | |
| I | [1514.00; 1546.00] |
|
|
| I | 1514.00 | NIST | |
| I | 1546.00 | NIST | |
| Tboil | 435.56 | 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 | [173.60; 368.87] | 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 | 3.01520e+01 | |||
| Coefficient B | 6.06720e-01 | |||
| Coefficient C | -3.08900e-04 | |||
| Coefficient D | 4.09000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 173.60 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 207.95 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 238.83 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 266.38 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 290.72 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 311.99 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 330.31 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 345.81 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 358.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 368.87 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0074853; 0.0002639] | Pa×s | [224.14; 447.19] |
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 | -1.16016e+01 | |||
| Coefficient B | 1.50326e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 224.14 | |||
| Temperature range, max. | 447.19 | |||
| η | 0.0074853 | Pa×s | 224.14 | Calculated Property |
| η | 0.0038389 | Pa×s | 248.92 | Calculated Property |
| η | 0.0022219 | Pa×s | 273.71 | Calculated Property |
| η | 0.0014083 | Pa×s | 298.49 | Calculated Property |
| η | 0.0009572 | Pa×s | 323.27 | Calculated Property |
| η | 0.0006874 | Pa×s | 348.06 | Calculated Property |
| η | 0.0005158 | Pa×s | 372.84 | Calculated Property |
| η | 0.0004012 | Pa×s | 397.62 | Calculated Property |
| η | 0.0003214 | Pa×s | 422.41 | Calculated Property |
| η | 0.0002639 | Pa×s | 447.19 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic 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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