- InChI
- InChI=1S/C9H14O/c1-7-4-5-9(2,3)8(10)6-7/h6H,4-5H2,1-3H3
- InChI Key
- DKUDUXARZQESDM-UHFFFAOYSA-N
- Formula
- C9H14O
- SMILES
- CC1=CC(=O)C(C)(C)CC1
- Molecular Weight1
- 138.21
- CAS
- 23438-77-9
- Other Names
-
- 3,6,6-Trimethyl-2-cyclohexen-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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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° | -58.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -250.92 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 4.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 40.11 | kJ/mol | Joback Calculated Property |
| log10WS | -2.38 | Crippen Calculated Property | |
| logPoct/wat | 2.322 | Crippen Calculated Property | |
| McVol | 124.080 | ml/mol | McGowan Calculated Property |
| Pc | 3170.40 | kPa | Joback Calculated Property |
| Inp | [1137.00; 1166.00] |
|
|
| Inp | 1137.00 | NIST | |
| Inp | 1166.00 | NIST | |
| Inp | 1166.00 | NIST | |
| Tboil | 497.07 | K | Joback Calculated Property |
| Tc | 727.23 | K | Joback Calculated Property |
| Tfus | 303.97 | K | Joback Calculated Property |
| Vc | 0.464 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [275.69; 361.03] | J/mol×K | [497.07; 727.23] |
|
| Cp,gas | 275.69 | J/mol×K | 497.07 | Joback Calculated Property |
| Cp,gas | 291.98 | J/mol×K | 535.43 | Joback Calculated Property |
| Cp,gas | 307.32 | J/mol×K | 573.79 | Joback Calculated Property |
| Cp,gas | 321.80 | J/mol×K | 612.15 | Joback Calculated Property |
| Cp,gas | 335.52 | J/mol×K | 650.51 | Joback Calculated Property |
| Cp,gas | 348.57 | J/mol×K | 688.87 | Joback Calculated Property |
| Cp,gas | 361.03 | J/mol×K | 727.23 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 360.20 | K | 2.00 | NIST |
Similar Compounds
Find more compounds similar to 2-Cyclohexen-1-one, 3,6,6-trimethyl-.
Sources
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