- InChI
- InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6-
- InChI Key
- JKKGTSUICJWEKB-SREVYHEPSA-N
- Formula
- C11H20O2
- SMILES
- CCC=CCCOC(=O)C(C)CC
- Molecular Weight1
- 184.28
- CAS
- 53398-85-9
- Other Names
-
- Butanoic acid, 2-methyl-, 3-hexenyl ester, (Z)-
- 3-Hexen-1-ol, 2-methylbutanoate, (Z)-
- (Z)-hex-3-enyl 2-methylbutyrate
- (Z)-Hex-3-en-1-yl 2-methylbutanoate
- 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.
- 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 | -527.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.36 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.932 | Crippen Calculated Property | |
| McVol | 168.990 | ml/mol | McGowan Calculated Property |
| Inp | [1233.50; 1233.50] |
|
|
| Inp | 1233.50 | NIST | |
| Inp | 1233.50 | NIST | |
| Tboil | 460.93 | 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 | [240.85; 564.89] | 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 | 2.43400e+00 | |||
| Coefficient B | 1.01996e+00 | |||
| Coefficient C | -5.67000e-04 | |||
| Coefficient D | 1.09500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 240.85 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 297.16 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 347.58 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 392.46 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 432.16 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 467.01 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 497.36 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 523.56 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 545.96 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 564.89 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0083479; 0.0001861] | Pa×s | [235.98; 484.45] |
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 | -1.22015e+01 | |||
| Coefficient B | 1.74998e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 235.98 | |||
| Temperature range, max. | 484.45 | |||
| η | 0.0083479 | Pa×s | 235.98 | Calculated Property |
| η | 0.0038392 | Pa×s | 263.59 | Calculated Property |
| η | 0.0020459 | Pa×s | 291.20 | Calculated Property |
| η | 0.0012158 | Pa×s | 318.80 | Calculated Property |
| η | 0.0007850 | Pa×s | 346.41 | Calculated Property |
| η | 0.0005407 | Pa×s | 374.02 | Calculated Property |
| η | 0.0003920 | Pa×s | 401.63 | Calculated Property |
| η | 0.0002962 | Pa×s | 429.24 | Calculated Property |
| η | 0.0002315 | Pa×s | 456.85 | Calculated Property |
| η | 0.0001861 | Pa×s | 484.45 | Calculated Property |
Similar Compounds
Find more compounds similar to cis-3-Hexenyl-«alpha»-methylbutyrate.
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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