- InChI
- InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3
- InChI Key
- HXVNBWAKAOHACI-UHFFFAOYSA-N
- Formula
- C7H14O
- SMILES
- CC(C)C(=O)C(C)C
- Molecular Weight1
- 114.19
- CAS
- 565-80-0
- Other Names
-
- (iso-C3H7)2CO
- 2,4-DIMETHYL-3-PENTANONE
- 2,4-Dimethylpentan-3-one
- 2,4-dimethyl-3-pentanone (diisopropyl ketone)
- Diisopropyl ketone
- ISOBUTYRONE
- Isopropyl ketone
- isobutyron
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- n0 : Refractive Index.
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 |
|---|---|---|---|
| PAff | 850.30 | kJ/mol | NIST |
| BasG | 820.50 | kJ/mol | NIST |
| ΔcH°liquid | -4402.50 ± 1.10 | kJ/mol | NIST |
| ΔfG° | -125.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -311.30 ± 1.10 | kJ/mol | NIST |
| ΔfH°liquid | -352.90 ± 1.10 | kJ/mol | NIST |
| ΔfusH° | 8.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [41.50; 41.60] | kJ/mol |
|
| ΔvapH° | 41.55 ± 0.07 | kJ/mol | NIST |
| ΔvapH° | 41.60 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 41.50 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 41.50 ± 0.08 | kJ/mol | NIST |
| IE | [8.94; 8.99] | eV |
|
| IE | 8.96 ± 0.02 | eV | NIST |
| IE | 8.95 ± 0.01 | eV | NIST |
| IE | 8.94 ± 0.01 | eV | NIST |
| IE | 8.99 ± 0.04 | eV | NIST |
| IE | 8.96 ± 0.01 | eV | NIST |
| log10WS | [-1.30; -1.30] |
|
|
| log10WS | -1.30 | Aq. Sol... | |
| log10WS | -1.30 | Estimat... | |
| logPoct/wat | 1.868 | Crippen Calculated Property | |
| McVol | 111.060 | ml/mol | McGowan Calculated Property |
| Pc | 3049.04 | kPa | Joback Calculated Property |
| Inp | [123.88; 821.00] |
|
|
| Inp | 779.00 | NIST | |
| Inp | 783.11 | NIST | |
| Inp | 776.47 | NIST | |
| Inp | 777.67 | NIST | |
| Inp | 779.36 | NIST | |
| Inp | 781.05 | NIST | |
| Inp | 783.00 | NIST | |
| Inp | 778.00 | NIST | |
| Inp | 779.00 | NIST | |
| Inp | 781.00 | NIST | |
| Inp | 742.00 | NIST | |
| Inp | 759.00 | NIST | |
| Inp | 768.00 | NIST | |
| Inp | 756.00 | NIST | |
| Inp | 749.00 | NIST | |
| Inp | 783.00 | NIST | |
| Inp | 806.00 | NIST | |
| Inp | 806.00 | NIST | |
| Inp | 821.00 | NIST | |
| Inp | 793.00 | NIST | |
| Inp | 794.00 | NIST | |
| Inp | 783.00 | NIST | |
| Inp | 794.00 | NIST | |
| Inp | 749.00 | NIST | |
| Inp | 779.00 | NIST | |
| Inp | 783.00 | NIST | |
| Inp | 779.00 | NIST | |
| Inp | Outlier 123.88 | NIST | |
| Inp | 794.00 | NIST | |
| Inp | 779.00 | NIST | |
| Inp | 781.05 | NIST | |
| Inp | 742.00 | NIST | |
| I | [995.00; 1048.00] |
|
|
| I | 1033.20 | NIST | |
| I | 1014.80 | NIST | |
| I | 1020.80 | NIST | |
| I | 1026.90 | NIST | |
| I | 1048.00 | NIST | |
| I | 1007.00 | NIST | |
| I | 1007.00 | NIST | |
| I | 1011.00 | NIST | |
| I | 1007.00 | NIST | |
| I | 1011.00 | NIST | |
| I | 1041.00 | NIST | |
| I | 1000.00 | NIST | |
| I | 995.00 | NIST | |
| I | 1007.00 | NIST | |
| I | 1033.20 | NIST | |
| I | 1048.00 | NIST | |
| I | 1011.00 | NIST | |
| S°liquid | 318.00 | J/mol×K | NIST |
| Tboil | 412.55 | K | Joback Calculated Property |
| Tc | 597.41 | K | Joback Calculated Property |
| Tfus | [193.00; 204.12] | K |
|
| Tfus | 193.00 ± 6.00 | K | NIST |
| Tfus | 204.12 ± 0.05 | K | NIST |
| Ttriple | 204.81 ± 0.07 | K | NIST |
| Vc | 0.421 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [215.47; 280.65] | J/mol×K | [412.55; 597.41] |
|
| Cp,gas | 215.47 | J/mol×K | 412.55 | Joback Calculated Property |
| Cp,gas | 227.54 | J/mol×K | 443.36 | Joback Calculated Property |
| Cp,gas | 239.12 | J/mol×K | 474.17 | Joback Calculated Property |
| Cp,gas | 250.20 | J/mol×K | 504.98 | Joback Calculated Property |
| Cp,gas | 260.81 | J/mol×K | 535.79 | Joback Calculated Property |
| Cp,gas | 270.96 | J/mol×K | 566.60 | Joback Calculated Property |
| Cp,gas | 280.65 | J/mol×K | 597.41 | Joback Calculated Property |
| Cp,liquid | 233.70 | J/mol×K | 298.15 | NIST |
| η | [0.0002786; 0.0114681] | Pa×s | [188.58; 412.55] |
|
| η | 0.0114681 | Pa×s | 188.58 | Joback Calculated Property |
| η | 0.0036989 | Pa×s | 225.91 | Joback Calculated Property |
| η | 0.0016445 | Pa×s | 263.24 | Joback Calculated Property |
| η | 0.0008942 | Pa×s | 300.56 | Joback Calculated Property |
| η | 0.0005563 | Pa×s | 337.89 | Joback Calculated Property |
| η | 0.0003803 | Pa×s | 375.22 | Joback Calculated Property |
| η | 0.0002786 | Pa×s | 412.55 | Joback Calculated Property |
| ΔfusH | [11.18; 11.20] | kJ/mol | [204.80; 204.81] |
|
| ΔfusH | 11.20 | kJ/mol | 204.80 | NIST |
| ΔfusH | 11.20 | kJ/mol | 204.80 | NIST |
| ΔfusH | 11.18 | kJ/mol | 204.81 | NIST |
| ΔvapH | 39.40 | kJ/mol | 360.00 | NIST |
| n0 | 1.39740 | 298.15 | Isother... | |
| ΔfusS | 54.58 | J/mol×K | 204.81 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [295.54; 422.97] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.49262e+01 | |||
| Coefficient B | -3.56992e+03 | |||
| Coefficient C | -5.16690e+01 | |||
| Temperature range, min. | 295.54 | |||
| Temperature range, max. | 422.97 | |||
| Pvap | 1.33 | kPa | 295.54 | Calculated Property |
| Pvap | 2.98 | kPa | 309.70 | Calculated Property |
| Pvap | 6.11 | kPa | 323.86 | Calculated Property |
| Pvap | 11.69 | kPa | 338.02 | Calculated Property |
| Pvap | 21.04 | kPa | 352.18 | Calculated Property |
| Pvap | 35.91 | kPa | 366.33 | Calculated Property |
| Pvap | 58.53 | kPa | 380.49 | Calculated Property |
| Pvap | 91.63 | kPa | 394.65 | Calculated Property |
| Pvap | 138.43 | kPa | 408.81 | Calculated Property |
| Pvap | 202.66 | kPa | 422.97 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Pentanone, 2,4-dimethyl-.
Mixtures
- 3-Pentanone, 2,4-dimethyl- + Isopropyl Alcohol
- 3-Pentanone, 2,4-dimethyl- + Pentane, 2,2,4-trimethyl-
- 3-Pentanone, 2,4-dimethyl- + Isopropyl Alcohol + Pentane, 2,2,4-trimethyl-
Sources
- Crippen Method
- Isothermal (vapour + liquid) equilibria in the binary and ternary systems composed of 2-propanol, 2,2,4-trimethylpentane, and 2,4-dimethyl-3-pentanone
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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