- InChI
- InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+
- InChI Key
- LWRKMRFJEUFXIB-YTXTXJHMSA-N
- Formula
- C8H12O
- SMILES
- CCC=CC=CC(C)=O
- Molecular Weight1
- 124.18
- CAS
- 30086-02-3
- Other Names
-
- (3E,5E)-3,5-Octadien-2-one
- 3,5-(E,E)-Octadien-2-one
- (E)-3,(E)-5-Octadien-2-one
- (E,E)-3,5-Octadien-2-one
- (E,E)-Octa-3,5-dien-2-one
- Octa-3(E),5(E)-dien-2-one
- trans-3,trans-5-Octadien-2-one
- trans,trans-3,5-Octadien-2-one
- (E,E) 3,5-Octadiene-2-one
- 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).
- Pc : Critical Pressure (kPa).
- 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 | -178.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.65 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.098 | Crippen Calculated Property | |
| McVol | 116.550 | ml/mol | McGowan Calculated Property |
| Pc | 3022.28 | kPa | Joback Calculated Property |
| Inp | [1057.00; 1107.00] |
|
|
| Inp | 1072.00 | NIST | |
| Inp | 1072.00 | NIST | |
| Inp | 1098.00 | NIST | |
| Inp | 1100.00 | NIST | |
| Inp | 1083.00 | NIST | |
| Inp | 1068.00 | NIST | |
| Inp | Outlier 1107.00 | NIST | |
| Inp | 1068.00 | NIST | |
| Inp | 1093.60 | NIST | |
| Inp | 1057.00 | NIST | |
| Inp | 1074.00 | NIST | |
| Inp | 1063.00 | NIST | |
| Inp | 1063.00 | NIST | |
| Inp | 1068.00 | NIST | |
| Inp | 1069.00 | NIST | |
| Inp | 1072.00 | NIST | |
| Inp | 1072.00 | NIST | |
| Inp | 1073.00 | NIST | |
| Inp | 1068.00 | NIST | |
| Inp | 1066.00 | NIST | |
| Inp | 1091.00 | NIST | |
| Inp | 1072.00 | NIST | |
| Inp | 1068.00 | NIST | |
| Inp | 1063.00 | NIST | |
| Inp | 1091.00 | NIST | |
| I | [1521.00; 1610.00] |
|
|
| I | 1524.00 | NIST | |
| I | 1569.00 | NIST | |
| I | 1570.00 | NIST | |
| I | 1565.00 | NIST | |
| I | 1527.00 | NIST | |
| I | 1576.00 | NIST | |
| I | 1562.00 | NIST | |
| I | Outlier 1521.00 | NIST | |
| I | 1570.00 | NIST | |
| I | 1570.00 | NIST | |
| I | 1575.00 | NIST | |
| I | 1585.00 | NIST | |
| I | 1590.00 | NIST | |
| I | 1608.00 | NIST | |
| I | Outlier 1609.00 | NIST | |
| I | Outlier 1610.00 | NIST | |
| I | 1595.00 | NIST | |
| I | 1566.00 | NIST | |
| I | 1575.00 | NIST | |
| I | 1539.00 | NIST | |
| I | 1539.00 | NIST | |
| I | 1539.00 | NIST | |
| I | 1570.00 | NIST | |
| I | 1550.00 | NIST | |
| I | 1550.00 | NIST | |
| I | 1550.00 | NIST | |
| I | 1549.00 | NIST | |
| I | 1563.00 | NIST | |
| I | 1570.00 | NIST | |
| I | 1573.00 | NIST | |
| I | 1573.00 | NIST | |
| I | 1573.00 | NIST | |
| I | 1569.00 | NIST | |
| I | 1573.00 | NIST | |
| I | 1565.00 | NIST | |
| I | 1563.00 | NIST | |
| I | 1578.00 | NIST | |
| I | Outlier 1521.00 | NIST | |
| I | 1585.00 | NIST | |
| I | 1595.00 | NIST | |
| I | 1539.00 | NIST | |
| I | 1549.00 | NIST | |
| I | 1573.00 | NIST | |
| I | 1578.00 | NIST | |
| I | 1569.00 | NIST | |
| I | 1562.00 | NIST | |
| Tboil | 447.11 | K | Relay (1.0) Calculated Property |
| Tc | 634.18 | K | Relay (1.0) Calculated Property |
| Tfus | 296.04 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [223.80; 285.62] | J/mol×K | [444.83; 638.00] |
|
| Cp,gas | 223.80 | J/mol×K | 444.83 | Joback Calculated Property |
| Cp,gas | 235.64 | J/mol×K | 477.02 | Joback Calculated Property |
| Cp,gas | 246.81 | J/mol×K | 509.22 | Joback Calculated Property |
| Cp,gas | 257.36 | J/mol×K | 541.41 | Joback Calculated Property |
| Cp,gas | 267.32 | J/mol×K | 573.61 | Joback Calculated Property |
| Cp,gas | 276.73 | J/mol×K | 605.80 | Joback Calculated Property |
| Cp,gas | 285.62 | J/mol×K | 638.00 | Joback Calculated Property |
| η | [0.0002040; 0.0037387] | Pa×s | [219.69; 444.83] |
|
| η | 0.0037387 | Pa×s | 219.69 | Joback Calculated Property |
| η | 0.0016168 | Pa×s | 257.21 | Joback Calculated Property |
| η | 0.0008656 | Pa×s | 294.74 | Joback Calculated Property |
| η | 0.0005336 | Pa×s | 332.26 | Joback Calculated Property |
| η | 0.0003629 | Pa×s | 369.78 | Joback Calculated Property |
| η | 0.0002650 | Pa×s | 407.31 | Joback Calculated Property |
| η | 0.0002040 | Pa×s | 444.83 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,5-Octadien-2-one, (E,E)-.
Sources
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