- InChI
- InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6H,7-8H2,1-4H3/b6-5+
- InChI Key
- LNMVXVDYZPDPLE-AATRIKPKSA-N
- Formula
- C13H18O2
- SMILES
- CC(=O)C=CC1=C(C)CC(=O)CC1(C)C
- Molecular Weight1
- 206.28
- CAS
- 29790-29-2
- Other Names
-
- 4-Oxo-«beta»-ionone
- 4-keto-«beta»-ionone
- (E)-2,4,4-trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-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 | 0.4381 | Relay (... Calculated Property | |
| ΔfG° | -83.05 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -314.46 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 16.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.34 | kJ/mol | Relay (... Calculated Property |
| IE | 8.44 | eV | Relay (... Calculated Property |
| log10WS | -2.34 | Relay (... Calculated Property | |
| logPoct/wat | 2.837 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2356.49 | kPa | Joback Calculated Property |
| Inp | [1635.00; 1659.00] |
|
|
| Inp | 1659.00 | NIST | |
| Inp | 1635.00 | NIST | |
| Inp | 1659.00 | NIST | |
| Inp | 1635.00 | NIST | |
| I | [2421.00; 2483.00] |
|
|
| I | 2483.00 | NIST | |
| I | 2421.00 | NIST | |
| I | 2483.00 | NIST | |
| Tboil | 537.50 | K | Relay (... Calculated Property |
| Tc | 753.23 | K | Relay (... Calculated Property |
| Tfus | 367.04 | K | Relay (... Calculated Property |
| Vc | 0.593 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [468.71; 561.29] | J/mol×K | [651.60; 883.18] |
|
| Cp,gas | 468.71 | J/mol×K | 651.60 | Joback Calculated Property |
| Cp,gas | 485.89 | J/mol×K | 690.20 | Joback Calculated Property |
| Cp,gas | 502.22 | J/mol×K | 728.79 | Joback Calculated Property |
| Cp,gas | 517.81 | J/mol×K | 767.39 | Joback Calculated Property |
| Cp,gas | 532.78 | J/mol×K | 805.99 | Joback Calculated Property |
| Cp,gas | 547.23 | J/mol×K | 844.58 | Joback Calculated Property |
| Cp,gas | 561.29 | J/mol×K | 883.18 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Cyclohexen-1-one, 2,4,4-trimethyl-3-(3-oxo-1-butenyl)-, (E)-.
Sources
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