- InChI
- InChI=1S/C15H22O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h5,9-10H,1,6-8,11H2,2-4H3/b10-9+
- InChI Key
- ZJPWCCFZZGCMKF-MDZDMXLPSA-N
- Formula
- C15H22O
- SMILES
- C=CCC(=O)C=CC1=C(C)CCCC1(C)C
- Molecular Weight1
- 218.33
- 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 | 0.3852 | Relay (1.0) Calculated Property | |
| ΔfG° | 144.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -185.13 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.33 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.89 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.214 | Crippen Calculated Property | |
| McVol | 200.020 | ml/mol | McGowan Calculated Property |
| Pc | 1984.12 | kPa | Joback Calculated Property |
| Inp | [1605.00; 1679.00] |
|
|
| Inp | 1605.00 | NIST | |
| Inp | 1679.00 | NIST | |
| I | 1993.00 | NIST | |
| Tboil | 536.90 | K | Relay (1.0) Calculated Property |
| Tc | 754.92 | K | Relay (1.0) Calculated Property |
| Tfus | 285.64 | K | Relay (1.0) Calculated Property |
| Vc | 0.661 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [518.02; 615.61] | J/mol×K | [626.22; 842.11] |
|
| Cp,gas | 518.02 | J/mol×K | 626.22 | Joback Calculated Property |
| Cp,gas | 536.32 | J/mol×K | 662.20 | Joback Calculated Property |
| Cp,gas | 553.62 | J/mol×K | 698.18 | Joback Calculated Property |
| Cp,gas | 570.06 | J/mol×K | 734.16 | Joback Calculated Property |
| Cp,gas | 585.78 | J/mol×K | 770.14 | Joback Calculated Property |
| Cp,gas | 600.92 | J/mol×K | 806.12 | Joback Calculated Property |
| Cp,gas | 615.61 | J/mol×K | 842.11 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Allyl ionone.
Sources
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