- InChI
- InChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8H,9H2,1-4H3/b8-7+
- InChI Key
- UWWCASOGCPOGJP-BQYQJAHWSA-N
- Formula
- C13H18O
- SMILES
- CC(=O)C=CC1=C(C)C=CCC1(C)C
- Molecular Weight1
- 190.28
- CAS
- 1203-08-3
- Other Names
-
- 3,4-Dehydro-«beta»-ionone
- Dehydro-«beta»-ionone
- 3,4-didehydro-«beta»-ionone
- dehydroionone
- 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.
- 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 | 0.3579 | Relay (1.0) Calculated Property | |
| ΔfG° | 69.50 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -165.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.11 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.20 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.434 | Crippen Calculated Property | |
| McVol | 171.840 | ml/mol | McGowan Calculated Property |
| Pc | 2358.78 | kPa | Joback Calculated Property |
| Inp | [1460.00; 1487.00] |
|
|
| Inp | 1485.30 | NIST | |
| Inp | 1485.00 | NIST | |
| Inp | 1487.00 | NIST | |
| Inp | Outlier 1460.00 | NIST | |
| Inp | 1485.30 | NIST | |
| Inp | 1485.00 | NIST | |
| Tboil | 520.63 | K | Relay (1.0) Calculated Property |
| Tc | 721.59 | K | Relay (1.0) Calculated Property |
| Tfus | 300.67 | K | Relay (1.0) Calculated Property |
| Vc | 0.580 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [417.12; 505.11] | J/mol×K | [582.94; 804.13] |
|
| Cp,gas | 417.12 | J/mol×K | 582.94 | Joback Calculated Property |
| Cp,gas | 433.84 | J/mol×K | 619.80 | Joback Calculated Property |
| Cp,gas | 449.57 | J/mol×K | 656.67 | Joback Calculated Property |
| Cp,gas | 464.42 | J/mol×K | 693.53 | Joback Calculated Property |
| Cp,gas | 478.54 | J/mol×K | 730.40 | Joback Calculated Property |
| Cp,gas | 492.06 | J/mol×K | 767.26 | Joback Calculated Property |
| Cp,gas | 505.11 | J/mol×K | 804.13 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-3-en-2-one.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.