- InChI
- InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3/b11-9+
- InChI Key
- NSSHGPBKKVJJMM-PKNBQFBNSA-N
- Formula
- C14H22O
- SMILES
- CC(=O)C(C)=CC1=C(C)CCCC1(C)C
- Molecular Weight1
- 206.32
- CAS
- 79-89-0
- Other Names
-
- 3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-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).
- 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 | 0.3856 | Relay (... Calculated Property | |
| ΔfG° | 39.41 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -254.50 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 18.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.80 | kJ/mol | Relay (... Calculated Property |
| IE | 8.36 | eV | Relay (... Calculated Property |
| log10WS | -3.53 | Relay (... Calculated Property | |
| logPoct/wat | 4.048 | Crippen Calculated Property | |
| McVol | 190.230 | ml/mol | McGowan Calculated Property |
| Pc | 2092.66 | kPa | Joback Calculated Property |
| Tboil | 523.17 | K | Relay (... Calculated Property |
| Tc | 741.92 | K | Relay (... Calculated Property |
| Tfus | 315.66 | K | Relay (... Calculated Property |
| Vc | 0.658 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [487.69; 586.80] | J/mol×K | [606.54; 825.60] | 
|
| Cp,gas | 487.69 | J/mol×K | 606.54 | Joback Calculated Property |
| Cp,gas | 506.36 | J/mol×K | 643.05 | Joback Calculated Property |
| Cp,gas | 523.99 | J/mol×K | 679.56 | Joback Calculated Property |
| Cp,gas | 540.71 | J/mol×K | 716.07 | Joback Calculated Property |
| Cp,gas | 556.67 | J/mol×K | 752.58 | Joback Calculated Property |
| Cp,gas | 571.99 | J/mol×K | 789.09 | Joback Calculated Property |
| Cp,gas | 586.80 | J/mol×K | 825.60 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-methyl-1-buten-3-one.
Sources
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