- InChI
- InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7H,5,8H2,1-4H3/b12-6+
- InChI Key
- QATWEJYZQLSRAL-WUXMJOGZSA-N
- Formula
- C13H18O2
- SMILES
- CC(=O)CC=C1C(C)=CC(=O)CC1(C)C
- Molecular Weight1
- 206.28
- 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 | 0.4347 | Relay (... Calculated Property | |
| ΔfG° | -108.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -319.06 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 17.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.81 | kJ/mol | Relay (... Calculated Property |
| IE | 8.57 | eV | Relay (... Calculated Property |
| log10WS | -2.44 | Relay (... Calculated Property | |
| logPoct/wat | 2.837 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2338.29 | kPa | Joback Calculated Property |
| Inp | [1673.00; 1683.00] |
|
|
| Inp | 1673.00 | NIST | |
| Inp | 1683.00 | NIST | |
| Inp | 1673.00 | NIST | |
| Tboil | 548.60 | K | Relay (... Calculated Property |
| Tc | 756.26 | K | Relay (... Calculated Property |
| Tfus | 347.28 | K | Relay (... Calculated Property |
| Vc | 0.596 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [468.30; 559.27] | J/mol×K | [649.10; 877.00] |
|
| Cp,gas | 468.30 | J/mol×K | 649.10 | Joback Calculated Property |
| Cp,gas | 485.19 | J/mol×K | 687.08 | Joback Calculated Property |
| Cp,gas | 501.24 | J/mol×K | 725.07 | Joback Calculated Property |
| Cp,gas | 516.58 | J/mol×K | 763.05 | Joback Calculated Property |
| Cp,gas | 531.29 | J/mol×K | 801.04 | Joback Calculated Property |
| Cp,gas | 545.49 | J/mol×K | 839.02 | Joback Calculated Property |
| Cp,gas | 559.27 | J/mol×K | 877.00 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-(3-oxobut-1-enylidene)-3,5,5-trimethylcyclohex-2-en-1-one.
Sources
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