- 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
- ω : Acentric Factor.
- 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 |
|---|---|---|---|
| ω | 0.3928 | Relay (1.0) Calculated Property | |
| 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 | -0.02 | Relay (1.0) 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 | 612.00 | K | Relay (1.0) Calculated Property |
| Tfus | 276.54 | K | Relay (1.0) Calculated Property |
| Vc | 0.353 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [134.30; 307.45] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.04700e+01 | |||
| Coefficient B | 5.23760e-01 | |||
| Coefficient C | -2.68400e-04 | |||
| Coefficient D | 4.16200e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 134.30 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 164.01 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 190.80 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 214.80 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 236.13 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 254.93 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 271.33 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 285.46 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 297.46 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 307.45 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0048342; 0.0003392] | Pa×s | [242.24; 446.83] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.11345e+01 | |||
| Coefficient B | 1.40560e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 242.24 | |||
| Temperature range, max. | 446.83 | |||
| η | 0.0048342 | Pa×s | 242.24 | Calculated Property |
| η | 0.0029385 | Pa×s | 264.97 | Calculated Property |
| η | 0.0019324 | Pa×s | 287.71 | Calculated Property |
| η | 0.0013512 | Pa×s | 310.44 | Calculated Property |
| η | 0.0009921 | Pa×s | 333.17 | Calculated Property |
| η | 0.0007578 | Pa×s | 355.90 | Calculated Property |
| η | 0.0005978 | Pa×s | 378.64 | Calculated Property |
| η | 0.0004844 | Pa×s | 401.37 | Calculated Property |
| η | 0.0004015 | Pa×s | 424.10 | Calculated Property |
| η | 0.0003392 | Pa×s | 446.83 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4-Pentanedione, 3-methyl-.
Sources
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