- InChI
- InChI=1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3
- InChI Key
- VSGJHHIAMHUZKF-UHFFFAOYSA-N
- Formula
- C7H10O2
- SMILES
- CC1C(=O)CCCC1=O
- Molecular Weight1
- 126.15
- CAS
- 1193-55-1
- Other Names
-
- 1-Methyl-2,6-cyclohexanedione
- 2-Methyl-1,3-cyclohexanedione
- 2-Methylcyclohexane-1,3-dione
- 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 |
|---|---|---|---|
| ΔfG° | -212.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -408.89 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 4.74 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 40.10 | kJ/mol | Joback Calculated Property |
| IE | 9.37 ± 0.05 | eV | NIST |
| log10WS | -0.97 | Crippen Calculated Property | |
| logPoct/wat | 0.945 | Crippen Calculated Property | |
| McVol | 101.770 | ml/mol | McGowan Calculated Property |
| Pc | 3834.03 | kPa | Joback Calculated Property |
| Inp | [1006.00; 1006.00] |
|
|
| Inp | 1006.00 | NIST | |
| Inp | 1006.00 | NIST | |
| Tboil | 514.75 | K | Joback Calculated Property |
| Tc | 756.60 | K | Joback Calculated Property |
| Tfus | 482.00 ± 3.00 | K | NIST |
| Vc | 0.374 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [231.21; 313.64] | J/mol×K | [514.75; 756.60] |
|
| Cp,gas | 231.21 | J/mol×K | 514.75 | Joback Calculated Property |
| Cp,gas | 246.68 | J/mol×K | 555.06 | Joback Calculated Property |
| Cp,gas | 261.54 | J/mol×K | 595.37 | Joback Calculated Property |
| Cp,gas | 275.72 | J/mol×K | 635.67 | Joback Calculated Property |
| Cp,gas | 289.17 | J/mol×K | 675.98 | Joback Calculated Property |
| Cp,gas | 301.83 | J/mol×K | 716.29 | Joback Calculated Property |
| Cp,gas | 313.64 | J/mol×K | 756.60 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Cyclohexanedione, 2-methyl-.
Sources
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