- InChI
- InChI=1S/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3
- InChI Key
- AZASWMGVGQEVCS-UHFFFAOYSA-N
- Formula
- C7H14O
- SMILES
- CC(=O)CC(C)(C)C
- Molecular Weight1
- 114.19
- CAS
- 590-50-1
- Other Names
-
- 4,4-Dimethyl-2-pentanone
- 4,4-dimethylpentan-2-one
- Methyl neoamyl ketone
- Methyl neopentyl ketone
- Neopentyl methyl ketone
- neo-C5H11COCH3
- 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).
- 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).
- Pvap : Vapor 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 |
|---|---|---|---|
| ΔfG° | -118.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -320.50 ± 1.90 | kJ/mol | NIST |
| ΔfusH° | 8.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 36.63 | kJ/mol | Joback Calculated Property |
| IE | 9.23 ± 0.01 | eV | NIST |
| log10WS | -1.79 | Crippen Calculated Property | |
| logPoct/wat | 2.012 | Crippen Calculated Property | |
| McVol | 111.060 | ml/mol | McGowan Calculated Property |
| Pc | 3059.17 | kPa | Joback Calculated Property |
| Inp | [750.00; 765.00] |
|
|
| Inp | 750.00 | NIST | |
| Inp | 765.00 | NIST | |
| Inp | 750.00 | NIST | |
| I | [1025.00; 1025.00] |
|
|
| I | 1025.00 | NIST | |
| I | 1025.00 | NIST | |
| Tboil | 410.20 | K | Joback Calculated Property |
| Tc | 598.48 | K | Joback Calculated Property |
| Tfus | 221.00 | K | Joback Calculated Property |
| Vc | 0.422 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [217.39; 284.48] | J/mol×K | [410.20; 598.48] |
|
| Cp,gas | 217.39 | J/mol×K | 410.20 | Joback Calculated Property |
| Cp,gas | 230.12 | J/mol×K | 441.58 | Joback Calculated Property |
| Cp,gas | 242.19 | J/mol×K | 472.96 | Joback Calculated Property |
| Cp,gas | 253.64 | J/mol×K | 504.34 | Joback Calculated Property |
| Cp,gas | 264.49 | J/mol×K | 535.72 | Joback Calculated Property |
| Cp,gas | 274.76 | J/mol×K | 567.10 | Joback Calculated Property |
| Cp,gas | 284.48 | J/mol×K | 598.48 | Joback Calculated Property |
| η | [0.0003249; 0.0067880] | Pa×s | [221.00; 410.20] |
|
| η | 0.0067880 | Pa×s | 221.00 | Joback Calculated Property |
| η | 0.0029812 | Pa×s | 252.53 | Joback Calculated Property |
| η | 0.0015717 | Pa×s | 284.07 | Joback Calculated Property |
| η | 0.0009417 | Pa×s | 315.60 | Joback Calculated Property |
| η | 0.0006193 | Pa×s | 347.13 | Joback Calculated Property |
| η | 0.0004367 | Pa×s | 378.67 | Joback Calculated Property |
| η | 0.0003249 | Pa×s | 410.20 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [296.02; 422.80] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.49880e+01 | |||
| Coefficient B | -3.58960e+03 | |||
| Coefficient C | -5.18360e+01 | |||
| Temperature range, min. | 296.02 | |||
| Temperature range, max. | 422.80 | |||
| Pvap | 1.33 | kPa | 296.02 | Calculated Property |
| Pvap | 2.97 | kPa | 310.11 | Calculated Property |
| Pvap | 6.10 | kPa | 324.19 | Calculated Property |
| Pvap | 11.66 | kPa | 338.28 | Calculated Property |
| Pvap | 20.98 | kPa | 352.37 | Calculated Property |
| Pvap | 35.82 | kPa | 366.45 | Calculated Property |
| Pvap | 58.41 | kPa | 380.54 | Calculated Property |
| Pvap | 91.50 | kPa | 394.63 | Calculated Property |
| Pvap | 138.33 | kPa | 408.71 | Calculated Property |
| Pvap | 202.67 | kPa | 422.80 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Pentanone, 4,4-dimethyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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