- InChI
- InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3/b7-5-,10-8+
- InChI Key
- WAZKUHYKUCORDK-SUTBWYPISA-N
- Formula
- C12H20O2
- SMILES
- CCC=CCCOC(=O)C=CCCC
- Molecular Weight1
- 196.29
- CAS
- 53398-87-1
- Other Names
-
- cis-3-Hexenyl trans-2-hexenoate
- (3Z)-3-Hexenyl (2E)-2-hexenoate
- (Z)-3-Hexenyl (E)-2-hexenoate
- 2-Hexenoic acid, (3Z)-3-hexenyl ester, (2E)-
- 2-Hexenoic acid, (3Z)-3-hexen-1-yl ester, (2E)-
- TRANS-2-HEXENOATO CIS-3 HEXENILO
- Hex-3-enyl-hex-2-enoate
- 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).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -448.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.18 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.242 | Crippen Calculated Property | |
| McVol | 178.780 | ml/mol | McGowan Calculated Property |
| Inp | [1401.00; 1405.00] |
|
|
| Inp | 1401.00 | NIST | |
| Inp | 1405.00 | NIST | |
| Inp | 1401.00 | NIST | |
| I | [1703.00; 1706.00] |
|
|
| I | 1703.00 | NIST | |
| I | 1706.00 | NIST | |
| I | 1703.00 | NIST | |
| Tboil | 495.75 | K | Relay (1.0) Calculated Property |
| Tc | 690.40 | K | Relay (1.0) Calculated Property |
| Tfus | 202.74 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [248.38; 585.37] | 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 | -1.09750e+01 | |||
| Coefficient B | 1.12904e+00 | |||
| Coefficient C | -7.02000e-04 | |||
| Coefficient D | 1.69300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 248.38 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 308.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 360.98 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 407.60 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 448.47 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 484.12 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 515.11 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 541.95 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 565.19 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 585.37 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0047105; 0.0001567] | Pa×s | [257.17; 505.22] |
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 | -1.22894e+01 | |||
| Coefficient B | 1.78256e+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. | 257.17 | |||
| Temperature range, max. | 505.22 | |||
| η | 0.0047105 | Pa×s | 257.17 | Calculated Property |
| η | 0.0024081 | Pa×s | 284.73 | Calculated Property |
| η | 0.0013859 | Pa×s | 312.29 | Calculated Property |
| η | 0.0008723 | Pa×s | 339.85 | Calculated Property |
| η | 0.0005886 | Pa×s | 367.42 | Calculated Property |
| η | 0.0004195 | Pa×s | 394.98 | Calculated Property |
| η | 0.0003126 | Pa×s | 422.54 | Calculated Property |
| η | 0.0002414 | Pa×s | 450.10 | Calculated Property |
| η | 0.0001921 | Pa×s | 477.66 | Calculated Property |
| η | 0.0001567 | Pa×s | 505.22 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Hexenoic acid, 3-hexenyl ester, (E,Z)-.
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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