- InChI
- InChI=1S/C8H13ClO2/c1-3-4-7(2)11-8(10)5-6-9/h3,7H,1,4-6H2,2H3
- InChI Key
- IVXMPKJYRQBPCG-UHFFFAOYSA-N
- Formula
- C8H13ClO2
- SMILES
- C=CCC(C)OC(=O)CCCl
- Molecular Weight1
- 176.64
- 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 | -469.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.03 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.123 | Crippen Calculated Property | |
| McVol | 138.960 | ml/mol | McGowan Calculated Property |
| Inp | [1102.00; 1128.00] |
|
|
| Inp | 1107.00 | NIST | |
| Inp | 1102.00 | NIST | |
| Inp | 1123.00 | NIST | |
| Inp | 1128.00 | NIST | |
| Inp | 1124.00 | NIST | |
| Inp | 1107.00 | NIST | |
| I | [1567.00; 1596.00] |
|
|
| I | 1581.00 | NIST | |
| I | 1567.00 | NIST | |
| I | 1596.00 | NIST | |
| I | 1581.00 | NIST | |
| Tboil | 455.60 | 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 | [194.81; 420.46] | 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 | 2.92430e+01 | |||
| Coefficient B | 7.01720e-01 | |||
| Coefficient C | -3.63300e-04 | |||
| Coefficient D | 5.28000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 194.81 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 234.36 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 269.91 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 301.61 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 329.63 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 354.15 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 375.32 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 393.32 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 408.31 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 420.46 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0072108; 0.0002588] | Pa×s | [235.41; 461.89] |
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 | -1.17179e+01 | |||
| Coefficient B | 1.59742e+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. | 235.41 | |||
| Temperature range, max. | 461.89 | |||
| η | 0.0072108 | Pa×s | 235.41 | Calculated Property |
| η | 0.0037444 | Pa×s | 260.57 | Calculated Property |
| η | 0.0021823 | Pa×s | 285.74 | Calculated Property |
| η | 0.0013880 | Pa×s | 310.90 | Calculated Property |
| η | 0.0009447 | Pa×s | 336.07 | Calculated Property |
| η | 0.0006784 | Pa×s | 361.23 | Calculated Property |
| η | 0.0005086 | Pa×s | 386.40 | Calculated Property |
| η | 0.0003950 | Pa×s | 411.56 | Calculated Property |
| η | 0.0003159 | Pa×s | 436.73 | Calculated Property |
| η | 0.0002588 | Pa×s | 461.89 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 3-chloro, 1-methyl-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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