- InChI
- InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h12H,1,5-9H2,2-4H3
- InChI Key
- ZLPHULOLXDKCND-UHFFFAOYSA-N
- Formula
- C13H22O
- SMILES
- C=C1CCCC(C)(C)C1CCC(C)=O
- Molecular Weight1
- 194.31
- CAS
- 13720-12-2
- Other Names
-
- 4-(2,2-Dimethyl-6-methylenecyclohexyl)-2-butanone
- 4-(2,2-dimethyl-6-methylenecyclohexyl)butan-2-one
- 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 | 0.4019 | Relay (1.0) Calculated Property | |
| ΔfG° | -6.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -302.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.47 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.16 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.04 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.738 | Crippen Calculated Property | |
| McVol | 180.440 | ml/mol | McGowan Calculated Property |
| Pc | 2129.52 | kPa | Joback Calculated Property |
| Inp | [1396.30; 1417.00] |
|
|
| Inp | 1417.00 | NIST | |
| Inp | 1396.30 | NIST | |
| Inp | 1396.30 | NIST | |
| I | 1798.00 | NIST | |
| Tboil | 532.07 | K | Relay (1.0) Calculated Property |
| Tc | 732.91 | K | Relay (1.0) Calculated Property |
| Tfus | 265.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.598 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [456.25; 557.80] | J/mol×K | [564.99; 772.57] |
|
| Cp,gas | 456.25 | J/mol×K | 564.99 | Joback Calculated Property |
| Cp,gas | 475.48 | J/mol×K | 599.59 | Joback Calculated Property |
| Cp,gas | 493.66 | J/mol×K | 634.18 | Joback Calculated Property |
| Cp,gas | 510.89 | J/mol×K | 668.78 | Joback Calculated Property |
| Cp,gas | 527.26 | J/mol×K | 703.38 | Joback Calculated Property |
| Cp,gas | 542.86 | J/mol×K | 737.98 | Joback Calculated Property |
| Cp,gas | 557.80 | J/mol×K | 772.57 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butanone, 4-(2,2-dimethyl-6-methylenecyclohexyl)-.
Sources
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