- InChI
- InChI=1S/C7H11ClO2/c1-2-3-6-10-7(9)4-5-8/h2H,1,3-6H2
- InChI Key
- DXVCZOGUWASDFV-UHFFFAOYSA-N
- Formula
- C7H11ClO2
- SMILES
- C=CCCOC(=O)CCCl
- 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).
- 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 | -422.01 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.64 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.735 | Crippen Calculated Property | |
| McVol | 124.870 | ml/mol | McGowan Calculated Property |
| Inp | [1066.00; 1088.00] |
|
|
| Inp | 1071.00 | NIST | |
| Inp | 1066.00 | NIST | |
| Inp | 1085.00 | NIST | |
| Inp | 1085.00 | NIST | |
| Inp | 1088.00 | NIST | |
| Inp | 1071.00 | NIST | |
| I | [1590.00; 1602.00] |
|
|
| I | 1594.00 | NIST | |
| I | 1590.00 | NIST | |
| I | 1602.00 | NIST | |
| Tboil | 463.33 | 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 | [173.91; 368.33] | 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 | 3.18340e+01 | |||
| Coefficient B | 6.00800e-01 | |||
| Coefficient C | -3.05700e-04 | |||
| Coefficient D | 4.14000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 173.91 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 207.96 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 238.58 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 265.93 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 290.12 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 311.28 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 329.56 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 345.07 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 357.95 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 368.33 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0047976; 0.0002826] | Pa×s | [239.14; 444.62] |
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 | -1.14676e+01 | |||
| Coefficient B | 1.46544e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 239.14 | |||
| Temperature range, max. | 444.62 | |||
| η | 0.0047976 | Pa×s | 239.14 | Calculated Property |
| η | 0.0028124 | Pa×s | 261.97 | Calculated Property |
| η | 0.0017961 | Pa×s | 284.80 | Calculated Property |
| η | 0.0012260 | Pa×s | 307.63 | Calculated Property |
| η | 0.0008822 | Pa×s | 330.46 | Calculated Property |
| η | 0.0006624 | Pa×s | 353.29 | Calculated Property |
| η | 0.0005149 | Pa×s | 376.12 | Calculated Property |
| η | 0.0004120 | Pa×s | 398.96 | Calculated Property |
| η | 0.0003377 | Pa×s | 421.79 | Calculated Property |
| η | 0.0002826 | Pa×s | 444.62 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 3-chloro, 3-butenyl 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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