- InChI
- InChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h9,14H,5-8H2,1-4H3
- InChI Key
- KNHUHSLRIKTCIY-UHFFFAOYSA-N
- Formula
- C13H22O2
- SMILES
- CC1=C(CCC(C)O)C(C)(C)CCC1=O
- Molecular Weight1
- 210.31
- CAS
- 27185-79-1
- Other Names
-
- Dihydro-3-oxo-«beta»-ionol
- 4-(2,6,6-Trimethyl-3-oxo-cyclohex-1-en-1-yl)but-3-en-2-ol
- 4-Oxo-7,8-dihydro-«beta»-ionol
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -173.61 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -502.46 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 15.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.96 | kJ/mol | Joback Calculated Property |
| log10WS | -3.43 | Crippen Calculated Property | |
| logPoct/wat | 2.853 | Crippen Calculated Property | |
| McVol | 186.310 | ml/mol | McGowan Calculated Property |
| Pc | 2322.54 | kPa | Joback Calculated Property |
| Inp | [1726.00; 1726.00] |
|
|
| Inp | 1726.00 | NIST | |
| Inp | 1726.00 | NIST | |
| I | [2660.00; 2711.00] |
|
|
| I | 2694.00 | NIST | |
| I | 2711.00 | NIST | |
| I | 2694.00 | NIST | |
| I | 2672.00 | NIST | |
| I | 2660.00 | NIST | |
| I | 2694.00 | NIST | |
| I | 2711.00 | NIST | |
| Tboil | 685.31 | K | Joback Calculated Property |
| Tc | 890.14 | K | Joback Calculated Property |
| Tfus | 407.39 | K | Joback Calculated Property |
| Vc | 0.701 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [532.46; 621.33] | J/mol×K | [685.31; 890.14] |
|
| Cp,gas | 532.46 | J/mol×K | 685.31 | Joback Calculated Property |
| Cp,gas | 548.71 | J/mol×K | 719.45 | Joback Calculated Property |
| Cp,gas | 564.29 | J/mol×K | 753.59 | Joback Calculated Property |
| Cp,gas | 579.27 | J/mol×K | 787.72 | Joback Calculated Property |
| Cp,gas | 593.72 | J/mol×K | 821.86 | Joback Calculated Property |
| Cp,gas | 607.72 | J/mol×K | 856.00 | Joback Calculated Property |
| Cp,gas | 621.33 | J/mol×K | 890.14 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-.
Sources
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