- InChI
- InChI=1S/C13H18O3/c1-8-7-12(15)10(3)11(4)13(8,16)6-5-9(2)14/h5-7,10-11,16H,1-4H3/b6-5+
- InChI Key
- IDUJXWVBKIRUFN-AATRIKPKSA-N
- Formula
- C13H18O3
- SMILES
-
CC(=O)C=CC1(O)C(C)=CC(=O)C(C)C
1C - Molecular Weight1
- 222.28
- CAS
- 77846-84-5
- Other Names
-
- 4-hydroxy-3,5,6-trimethyl-4-(3-oxo-1-butenyl)-2-cyclohexene-1-one
- 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).
- 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° | -225.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -521.75 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 23.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.78 | kJ/mol | Joback Calculated Property |
| log10WS | -2.32 | Crippen Calculated Property | |
| logPoct/wat | 1.664 | Crippen Calculated Property | |
| McVol | 183.580 | ml/mol | McGowan Calculated Property |
| Pc | 2453.17 | kPa | Joback Calculated Property |
| I | [2632.00; 2632.00] |
|
|
| I | 2632.00 | NIST | |
| I | 2632.00 | NIST | |
| Tboil | 729.46 | K | Joback Calculated Property |
| Tc | 943.37 | K | Joback Calculated Property |
| Tfus | 446.24 | K | Joback Calculated Property |
| Vc | 0.691 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [533.59; 617.45] | J/mol×K | [729.46; 943.37] |
|
| Cp,gas | 533.59 | J/mol×K | 729.46 | Joback Calculated Property |
| Cp,gas | 548.87 | J/mol×K | 765.11 | Joback Calculated Property |
| Cp,gas | 563.51 | J/mol×K | 800.76 | Joback Calculated Property |
| Cp,gas | 577.60 | J/mol×K | 836.41 | Joback Calculated Property |
| Cp,gas | 591.24 | J/mol×K | 872.07 | Joback Calculated Property |
| Cp,gas | 604.49 | J/mol×K | 907.72 | Joback Calculated Property |
| Cp,gas | 617.45 | J/mol×K | 943.37 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Cyclohexen-1-one, 4-hydroxy-3,5,6-trimethyl-4-(3-oxo-1-butenyl)-.
Sources
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