- InChI
- InChI=1S/C8H14O2/c1-4-6-7(3)10-8(9)5-2/h4,7H,1,5-6H2,2-3H3
- InChI Key
- QTJLXWLLLXXECC-UHFFFAOYSA-N
- Formula
- C8H14O2
- SMILES
- C=CCC(C)OC(=O)CC
- Molecular Weight1
- 142.20
- 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 | -425.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.02 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.904 | Crippen Calculated Property | |
| McVol | 126.720 | ml/mol | McGowan Calculated Property |
| Inp | [891.00; 929.00] |
|
|
| Inp | 902.00 | NIST | |
| Inp | 891.00 | NIST | |
| Inp | 913.00 | NIST | |
| Inp | 929.00 | NIST | |
| Inp | 926.00 | NIST | |
| Inp | 902.00 | NIST | |
| I | [1196.00; 1225.00] |
|
|
| I | 1197.00 | NIST | |
| I | 1225.00 | NIST | |
| I | 1196.00 | NIST | |
| I | 1197.00 | NIST | |
| Tboil | 410.02 | 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 | [181.41; 412.19] | 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 | 1.63520e+01 | |||
| Coefficient B | 6.94940e-01 | |||
| Coefficient C | -3.42900e-04 | |||
| Coefficient D | 4.38000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 181.41 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 221.23 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 257.18 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 289.41 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 318.04 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 343.22 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 365.09 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 383.78 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 399.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 412.19 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0090882; 0.0002401] | Pa×s | [205.49; 431.34] |
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 | -1.16408e+01 | |||
| Coefficient B | 1.42610e+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. | 205.49 | |||
| Temperature range, max. | 431.34 | |||
| η | 0.0090882 | Pa×s | 205.49 | Calculated Property |
| η | 0.0042704 | Pa×s | 230.58 | Calculated Property |
| η | 0.0023273 | Pa×s | 255.68 | Calculated Property |
| η | 0.0014137 | Pa×s | 280.77 | Calculated Property |
| η | 0.0009319 | Pa×s | 305.87 | Calculated Property |
| η | 0.0006544 | Pa×s | 330.96 | Calculated Property |
| η | 0.0004830 | Pa×s | 356.05 | Calculated Property |
| η | 0.0003710 | Pa×s | 381.15 | Calculated Property |
| η | 0.0002945 | Pa×s | 406.24 | Calculated Property |
| η | 0.0002401 | Pa×s | 431.34 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 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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