- InChI
- InChI=1S/C12H18O/c1-11(2)5-4-6-12(3)8-9(13)7-10(11)12/h7H,4-6,8H2,1-3H3
- InChI Key
- QMHLWXBRWYGWQR-UHFFFAOYSA-N
- Formula
- C12H18O
- SMILES
- CC1(C)CCCC2(C)CC(=O)C=C12
- Molecular Weight1
- 178.27
- 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 | 0.3643 | Relay (... Calculated Property | |
| ΔfG° | 22.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -243.64 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 4.55 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.08 | kJ/mol | Relay (... Calculated Property |
| IE | 9.03 | eV | Relay (... Calculated Property |
| log10WS | -2.95 | Relay (... Calculated Property | |
| logPoct/wat | 3.102 | Crippen Calculated Property | |
| McVol | 155.490 | ml/mol | McGowan Calculated Property |
| Pc | 2802.44 | kPa | Joback Calculated Property |
| Inp | 1440.00 | NIST | |
| I | [2085.00; 2085.00] |
|
|
| I | 2085.00 | NIST | |
| I | 2085.00 | NIST | |
| Tboil | 515.51 | K | Relay (... Calculated Property |
| Tc | 751.12 | K | Relay (... Calculated Property |
| Tfus | 355.66 | K | Relay (... Calculated Property |
| Vc | 0.540 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [401.64; 504.97] | J/mol×K | [572.69; 817.44] |
|
| Cp,gas | 401.64 | J/mol×K | 572.69 | Joback Calculated Property |
| Cp,gas | 421.05 | J/mol×K | 613.48 | Joback Calculated Property |
| Cp,gas | 439.21 | J/mol×K | 654.27 | Joback Calculated Property |
| Cp,gas | 456.39 | J/mol×K | 695.06 | Joback Calculated Property |
| Cp,gas | 472.89 | J/mol×K | 735.85 | Joback Calculated Property |
| Cp,gas | 488.99 | J/mol×K | 776.64 | Joback Calculated Property |
| Cp,gas | 504.97 | J/mol×K | 817.44 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4,4,7a-Trimethyl-1,4,5,6,7,7a-hexahydro-2H-inden-2-one.
Sources
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