- InChI
- InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3
- InChI Key
- SQFRYZPEWOZAKJ-UHFFFAOYSA-N
- Formula
- C13H20O
- SMILES
- CC(=O)CCC1=C(C)C=CCC1(C)C
- Molecular Weight1
- 192.30
- CAS
- 20483-36-7
- Other Names
-
- 4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)butan-2-one
- 4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanone
- 4-(2,6,6-trimethyl cyclohexa-1,3-dienyl) butane-2-one
- Dihydrodehydro-«beta»-ionone
- 7,8-Dihydro-3,4-dehydro-«beta»-ionone
- iso-«beta»-ionone 4(2,6,6-trimethyl-1,3,cyclo-hexadienyl) butan-2-one
- 3,4-didehydro-7,8-dihydro-«beta»-ionone
- 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)butan-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 | 0.3883 | Relay (1.0) Calculated Property | |
| ΔfG° | -10.72 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -217.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.64 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.658 | Crippen Calculated Property | |
| McVol | 176.140 | ml/mol | McGowan Calculated Property |
| Pc | 2244.00 | kPa | Joback Calculated Property |
| Inp | [1397.00; 1425.00] |
|
|
| Inp | 1397.00 | NIST | |
| Inp | 1424.00 | NIST | |
| Inp | 1424.00 | NIST | |
| Inp | 1425.00 | NIST | |
| I | [1841.00; 1865.00] |
|
|
| I | 1841.00 | NIST | |
| I | 1865.00 | NIST | |
| I | 1865.00 | NIST | |
| Tboil | 522.03 | K | Relay (1.0) Calculated Property |
| Tc | 721.29 | K | Relay (1.0) Calculated Property |
| Tfus | 295.43 | K | Relay (1.0) Calculated Property |
| Vc | 0.599 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [436.65; 527.70] | J/mol×K | [578.78; 790.61] |
|
| Cp,gas | 436.65 | J/mol×K | 578.78 | Joback Calculated Property |
| Cp,gas | 453.84 | J/mol×K | 614.09 | Joback Calculated Property |
| Cp,gas | 470.09 | J/mol×K | 649.39 | Joback Calculated Property |
| Cp,gas | 485.49 | J/mol×K | 684.70 | Joback Calculated Property |
| Cp,gas | 500.16 | J/mol×K | 720.00 | Joback Calculated Property |
| Cp,gas | 514.19 | J/mol×K | 755.31 | Joback Calculated Property |
| Cp,gas | 527.70 | J/mol×K | 790.61 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butanone, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-.
Sources
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