- InChI
- InChI=1S/C10H14O2/c1-7-8(6-11)10(2,3)5-4-9(7)12/h6H,4-5H2,1-3H3
- InChI Key
- FRKQOTHZPTXCJI-UHFFFAOYSA-N
- Formula
- C10H14O2
- SMILES
- CC1=C(C=O)C(C)(C)CCC1=O
- Molecular Weight1
- 166.22
- Other Names
-
- 2,6,6-Trimethyl-3-oxocyclohex-1-ene-1-carbaldehyde
- Oxo-«beta»-cyclocitral
- 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 | 0.3890 | Relay (... Calculated Property | |
| ΔfG° | -159.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -298.24 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 9.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.65 | kJ/mol | Relay (... Calculated Property |
| IE | 9.31 | eV | Relay (... Calculated Property |
| log10WS | -1.84 | Relay (... Calculated Property | |
| logPoct/wat | 1.891 | Crippen Calculated Property | |
| McVol | 139.740 | ml/mol | McGowan Calculated Property |
| Pc | 3042.32 | kPa | Joback Calculated Property |
| Inp | [1226.00; 1304.00] |
|
|
| Inp | 1299.00 | NIST | |
| Inp | 1299.00 | NIST | |
| Inp | 1304.00 | NIST | |
| Inp | 1226.00 | NIST | |
| Tboil | 512.16 | K | Relay (... Calculated Property |
| Tc | 748.49 | K | Relay (... Calculated Property |
| Tfus | 331.23 | K | Relay (... Calculated Property |
| Vc | 0.476 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [341.38; 422.17] | J/mol×K | [573.59; 803.68] |
|
| Cp,gas | 341.38 | J/mol×K | 573.59 | Joback Calculated Property |
| Cp,gas | 356.53 | J/mol×K | 611.94 | Joback Calculated Property |
| Cp,gas | 370.89 | J/mol×K | 650.29 | Joback Calculated Property |
| Cp,gas | 384.55 | J/mol×K | 688.64 | Joback Calculated Property |
| Cp,gas | 397.59 | J/mol×K | 726.99 | Joback Calculated Property |
| Cp,gas | 410.10 | J/mol×K | 765.33 | Joback Calculated Property |
| Cp,gas | 422.17 | J/mol×K | 803.68 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,6,6-trimethyl-3-oxo-1-cyclohexene-1-carboxaldehyde.
Sources
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