- InChI
- InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3
- InChI Key
- GSOHKPVFCOWKPU-UHFFFAOYSA-N
- Formula
- C6H10O2
- SMILES
- CC(=O)C(C)C(C)=O
- Molecular Weight1
- 114.14
- CAS
- 815-57-6
- Other Names
-
- Methylacetylacetone
- 3-Methyl-2,4-pentanedione
- 3-Acetylbutan-2-one
- 3-methylpentane-2,4-dione
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase 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 |
|---|---|---|---|
| ΔcH°liquid | -3353.20 ± 1.70 | kJ/mol | NIST |
| ΔfG° | -260.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -428.90 | kJ/mol | NIST |
| ΔfH°liquid | -437.00 ± 1.90 | kJ/mol | NIST |
| ΔfusH° | 10.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.50 ± 5.00 | kJ/mol | NIST |
| IE | 8.55 | eV | NIST |
| log10WS | -0.65 | Crippen Calculated Property | |
| logPoct/wat | 0.801 | Crippen Calculated Property | |
| McVol | 98.540 | ml/mol | McGowan Calculated Property |
| Pc | 3628.97 | kPa | Joback Calculated Property |
| Inp | [897.00; 897.00] |
|
|
| Inp | 897.00 | NIST | |
| Inp | 897.00 | NIST | |
| Tboil | [442.15; 446.20] | K |
|
| Tboil | 446.20 | K | NIST |
| Tboil | 442.15 ± 3.00 | K | NIST |
| Tboil | 442.15 ± 3.00 | K | NIST |
| Tc | 638.05 | K | Joback Calculated Property |
| Tfus | 242.24 | K | Joback Calculated Property |
| Vc | 0.378 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [193.74; 246.20] | J/mol×K | [443.98; 638.05] |
|
| Cp,gas | 193.74 | J/mol×K | 443.98 | Joback Calculated Property |
| Cp,gas | 203.55 | J/mol×K | 476.32 | Joback Calculated Property |
| Cp,gas | 212.92 | J/mol×K | 508.67 | Joback Calculated Property |
| Cp,gas | 221.86 | J/mol×K | 541.01 | Joback Calculated Property |
| Cp,gas | 230.38 | J/mol×K | 573.36 | Joback Calculated Property |
| Cp,gas | 238.49 | J/mol×K | 605.70 | Joback Calculated Property |
| Cp,gas | 246.20 | J/mol×K | 638.05 | Joback Calculated Property |
| η | [0.0003462; 0.0048342] | Pa×s | [242.24; 443.98] |
|
| η | 0.0048342 | Pa×s | 242.24 | Joback Calculated Property |
| η | 0.0023833 | Pa×s | 275.86 | Joback Calculated Property |
| η | 0.0013702 | Pa×s | 309.49 | Joback Calculated Property |
| η | 0.0008780 | Pa×s | 343.11 | Joback Calculated Property |
| η | 0.0006091 | Pa×s | 376.73 | Joback Calculated Property |
| η | 0.0004487 | Pa×s | 410.36 | Joback Calculated Property |
| η | 0.0003462 | Pa×s | 443.98 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,4-Pentanedione, 3-methyl-.
Sources
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