- 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
- ω : Acentric Factor.
- 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.
- Ip : 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 | 0.3614 | Relay (1.0) Calculated Property | |
| 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° | 41.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.23 ± 0.01 | eV | NIST |
| log10WS | -1.33 | Relay (1.0) 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 | |
| Ip | [1025.00; 1025.00] |
|
|
| Ip | 1025.00 | NIST | |
| Ip | 1025.00 | NIST | |
| Tboil | [394.00; 400.70] | K |
|
| Tboil | 400.70 | K | NIST |
| Tboil | 399.20 | K | NIST |
| Tboil | 397.65 ± 1.00 | K | NIST |
| Tboil | 396.65 ± 2.00 | K | NIST |
| Tboil | 397.65 ± 1.00 | K | NIST |
| Tboil | 397.15 ± 2.00 | K | NIST |
| Tboil | 399.65 ± 5.00 | K | NIST |
| Tboil | 396.65 ± 2.00 | K | NIST |
| Tboil | 399.15 ± 2.00 | K | NIST |
| Tboil | 400.15 ± 5.00 | K | NIST |
| Tboil | 399.15 ± 2.00 | K | NIST |
| Tboil | 400.15 ± 2.00 | K | NIST |
| Tboil | 397.45 ± 1.00 | K | NIST |
| Tboil | 397.15 ± 2.00 | K | NIST |
| Tboil | 394.15 ± 2.00 | K | NIST |
| Tboil | 395.00 ± 4.00 | K | NIST |
| Tboil | 394.00 ± 4.00 | K | NIST |
| Tboil | 397.65 ± 3.00 | K | NIST |
| Tboil | 400.15 ± 1.00 | K | NIST |
| Tboil | 396.65 ± 1.00 | K | NIST |
| Tboil | 395.15 ± 4.00 | K | NIST |
| Tboil | 397.25 ± 1.00 | K | NIST |
| Tboil | 398.00 ± 3.00 | K | NIST |
| Tboil | 397.15 ± 1.00 | K | NIST |
| Tc | 589.31 | K | Relay (1.0) Calculated Property |
| Tfus | 209.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.396 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [153.44; 370.95] | 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 | -2.05890e+01 | |||
| Coefficient B | 7.66680e-01 | |||
| Coefficient C | -5.10100e-04 | |||
| Coefficient D | 1.34960e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 153.44 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 192.78 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 227.32 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 257.51 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 283.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 306.51 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 326.17 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 343.18 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 357.97 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 370.95 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0098601; 0.0003012] | Pa×s | [209.15; 419.14] |
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 | -1.15822e+01 | |||
| Coefficient B | 1.45629e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 209.15 | |||
| Temperature range, max. | 419.14 | |||
| η | 0.0098601 | Pa×s | 209.15 | Calculated Property |
| η | 0.0049022 | Pa×s | 232.48 | Calculated Property |
| η | 0.0027686 | Pa×s | 255.81 | Calculated Property |
| η | 0.0017203 | Pa×s | 279.15 | Calculated Property |
| η | 0.0011504 | Pa×s | 302.48 | Calculated Property |
| η | 0.0008149 | Pa×s | 325.81 | Calculated Property |
| η | 0.0006045 | Pa×s | 349.14 | Calculated Property |
| η | 0.0004655 | Pa×s | 372.48 | Calculated Property |
| η | 0.0003697 | Pa×s | 395.81 | Calculated Property |
| η | 0.0003012 | Pa×s | 419.14 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [296.02; 422.80] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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