- InChI
- InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+
- InChI Key
- KSKXSFZGARKWOW-GQCTYLIASA-N
- Formula
- C8H12O
- SMILES
- CC(=O)C=CC=C(C)C
- Molecular Weight1
- 124.18
- CAS
- 16647-04-4
- Other Names
-
- (3E)-6-Methyl-3,5-heptadien-2-one
- 6-methyl-(E)-3,5-heptadien-2-one
- (E)-6-methyl-3,5-heptadien-2-one
- (E)-6-Methyl-3,5-heptadienone
- (E)-6-methylhepta-3,5-dien-2-one
- 6-Methyl-trans-3,5-heptadien-2-one
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.3483 | Relay (... Calculated Property | |
| ΔfG° | 39.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -169.90 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 17.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.06 | kJ/mol | Relay (... Calculated Property |
| IE | 8.51 | eV | Relay (... Calculated Property |
| log10WS | -1.67 | Relay (... Calculated Property | |
| logPoct/wat | 2.098 | Crippen Calculated Property | |
| McVol | 116.550 | ml/mol | McGowan Calculated Property |
| Pc | 3038.96 | kPa | Joback Calculated Property |
| Inp | [1074.00; 1107.40] |
|
|
| Inp | 1107.40 | NIST | |
| Inp | 1097.00 | NIST | |
| Inp | 1074.00 | NIST | |
| I | [1561.00; 1587.00] |
|
|
| I | 1582.00 | NIST | |
| I | 1575.00 | NIST | |
| I | 1587.00 | NIST | |
| I | 1561.00 | NIST | |
| I | 1561.00 | NIST | |
| I | 1561.00 | NIST | |
| Tboil | 457.71 | K | Relay (... Calculated Property |
| Tc | 633.62 | K | Relay (... Calculated Property |
| Tfus | 316.61 | K | Relay (... Calculated Property |
| Vc | 0.419 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [223.66; 286.31] | J/mol×K | [444.51; 641.39] |
|
| Cp,gas | 223.66 | J/mol×K | 444.51 | Joback Calculated Property |
| Cp,gas | 235.68 | J/mol×K | 477.32 | Joback Calculated Property |
| Cp,gas | 247.03 | J/mol×K | 510.14 | Joback Calculated Property |
| Cp,gas | 257.73 | J/mol×K | 542.95 | Joback Calculated Property |
| Cp,gas | 267.82 | J/mol×K | 575.76 | Joback Calculated Property |
| Cp,gas | 277.33 | J/mol×K | 608.58 | Joback Calculated Property |
| Cp,gas | 286.31 | J/mol×K | 641.39 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,5-Heptadien-2-one, 6-methyl-, (E)-.
Sources
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