- InChI
- InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7-10H,3-6,11H2,1-2H3/b9-7+,10-8+
- InChI Key
- QZZVRWSUQQJJOS-FIFLTTCUSA-N
- Formula
- C12H20O2
- SMILES
- CCCC=CCOC(=O)C=CCCC
- Molecular Weight1
- 196.29
- CAS
- 54845-28-2
- Other Names
-
- (E)-2-hexenyl (E)-2-hexenoate
- 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).
- 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 | -448.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.90 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.22 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.242 | Crippen Calculated Property | |
| McVol | 178.780 | ml/mol | McGowan Calculated Property |
| I | 1805.00 | NIST | |
| Tboil | 489.83 | K | Relay (1.0) Calculated Property |
| Tc | 690.58 | K | Relay (1.0) Calculated Property |
| Tfus | 206.56 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [421.03; 501.87] | J/mol×K | [540.70; 721.75] | 
|
| Cp,gas | 421.03 | J/mol×K | 540.70 | Joback Calculated Property |
| Cp,gas | 436.28 | J/mol×K | 570.87 | Joback Calculated Property |
| Cp,gas | 450.79 | J/mol×K | 601.05 | Joback Calculated Property |
| Cp,gas | 464.57 | J/mol×K | 631.22 | Joback Calculated Property |
| Cp,gas | 477.66 | J/mol×K | 661.40 | Joback Calculated Property |
| Cp,gas | 490.09 | J/mol×K | 691.57 | Joback Calculated Property |
| Cp,gas | 501.87 | J/mol×K | 721.75 | Joback Calculated Property |
| η | [0.0001243; 0.0047105] | Pa×s | [257.17; 540.70] |
|
| η | 0.0047105 | Pa×s | 257.17 | Joback Calculated Property |
| η | 0.0016062 | Pa×s | 304.43 | Joback Calculated Property |
| η | 0.0007313 | Pa×s | 351.68 | Joback Calculated Property |
| η | 0.0004012 | Pa×s | 398.94 | Joback Calculated Property |
| η | 0.0002499 | Pa×s | 446.19 | Joback Calculated Property |
| η | 0.0001705 | Pa×s | 493.45 | Joback Calculated Property |
| η | 0.0001243 | Pa×s | 540.70 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Hexenoic acid, 2-hexenyl ester, (E,E)-.
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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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