- InChI
- InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3
- InChI Key
- UIHCLUNTQKBZGK-UHFFFAOYSA-N
- Formula
- C6H12O
- SMILES
- CCC(C)C(C)=O
- Molecular Weight1
- 100.16
- CAS
- 565-61-7
- Other Names
-
- 3-Methylpentan-2-one
- 3-methyl-2-pentanone
- Methyl 1-methylpropyl ketone
- methyl sec-butyl ketone
- sec-C4H9COCH3
- sec-butyl methyl ketone
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.3561 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -284.10 ± 1.30 | kJ/mol | NIST |
| ΔfusH° | 9.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [40.59; 41.50] | kJ/mol |
|
| ΔvapH° | 40.59 | kJ/mol | NIST |
| ΔvapH° | 41.50 | kJ/mol | NIST |
| ΔvapH° | 41.20 | kJ/mol | NIST |
| IE | [9.20; 9.69] | eV |
|
| IE | 9.21 ± 0.01 | eV | NIST |
| IE | 9.20 ± 0.05 | eV | NIST |
| IE | 9.22 | eV | NIST |
| IE | 9.21 ± 0.01 | eV | NIST |
| IE | 9.69 | eV | NIST |
| log10WS | [-0.67; -0.67] |
|
|
| log10WS | -0.67 | Aq. Solubility Prediction | |
| log10WS | -0.67 | Estimated Solubility | |
| logPoct/wat | 1.621 | Crippen Calculated Property | |
| McVol | 96.970 | ml/mol | McGowan Calculated Property |
| Pc | 3368.44 | kPa | Joback Calculated Property |
| Inp | [727.00; 762.00] |
|
|
| Inp | 734.80 | NIST | |
| Inp | 738.96 | NIST | |
| Inp | 732.26 | NIST | |
| Inp | 733.49 | NIST | |
| Inp | 734.94 | NIST | |
| Inp | 736.84 | NIST | |
| Inp | 739.00 | NIST | |
| Inp | 734.00 | NIST | |
| Inp | 735.00 | NIST | |
| Inp | 737.00 | NIST | |
| Inp | 752.00 | NIST | |
| Inp | 750.00 | NIST | |
| Inp | 738.00 | NIST | |
| Inp | Outlier 762.00 | NIST | |
| Inp | 751.00 | NIST | |
| Inp | 736.00 | NIST | |
| Inp | 760.00 | NIST | |
| Inp | 734.00 | NIST | |
| Inp | 727.00 | NIST | |
| Inp | 743.00 | NIST | |
| Inp | 759.00 | NIST | |
| Inp | 752.00 | NIST | |
| Inp | 753.00 | NIST | |
| Inp | 750.00 | NIST | |
| Inp | 759.00 | NIST | |
| Inp | 750.00 | NIST | |
| Inp | 735.00 | NIST | |
| Inp | 747.00 | NIST | |
| Inp | 734.00 | NIST | |
| Inp | 734.00 | NIST | |
| Inp | 735.00 | NIST | |
| Inp | 748.00 | NIST | |
| Inp | 752.00 | NIST | |
| Inp | 734.00 | NIST | |
| I | [1005.00; 1067.00] |
|
|
| I | 1054.30 | NIST | |
| I | 1033.90 | NIST | |
| I | 1040.80 | NIST | |
| I | 1047.60 | NIST | |
| I | 1023.00 | NIST | |
| I | 1005.00 | NIST | |
| I | Outlier 1067.00 | NIST | |
| I | 1011.00 | NIST | |
| I | 1016.00 | NIST | |
| I | 1016.00 | NIST | |
| I | 1019.00 | NIST | |
| I | 1013.00 | NIST | |
| I | 1014.00 | NIST | |
| I | 1019.00 | NIST | |
| I | 1016.00 | NIST | |
| I | 1022.00 | NIST | |
| I | 1034.00 | NIST | |
| I | 1013.00 | NIST | |
| I | 1020.00 | NIST | |
| I | 1054.30 | NIST | |
| I | 1013.00 | NIST | |
| Tboil | [388.15; 392.00] | K |
|
| Tboil | 392.00 | K | NIST |
| Tboil | 390.60 | K | NIST |
| Tboil | 389.83 ± 0.20 | K | NIST |
| Tboil | 390.55 ± 0.50 | K | NIST |
| Tboil | Outlier 388.15 ± 2.00 | K | NIST |
| Tboil | 390.00 ± 2.00 | K | NIST |
| Tboil | 391.15 ± 1.00 | K | NIST |
| Tboil | 390.65 ± 2.00 | K | NIST |
| Tboil | 389.15 ± 2.00 | K | NIST |
| Tboil | 390.55 ± 0.50 | K | NIST |
| Tboil | 390.65 ± 1.50 | K | NIST |
| Tboil | 391.15 ± 1.00 | K | NIST |
| Tboil | 390.60 ± 0.50 | K | NIST |
| Tboil | 390.05 ± 1.00 | K | NIST |
| Tboil | 391.00 ± 4.00 | K | NIST |
| Tboil | 391.65 ± 1.00 | K | NIST |
| Tboil | 389.15 ± 1.00 | K | NIST |
| Tboil | 389.15 ± 1.00 | K | NIST |
| Tboil | 390.85 ± 1.00 | K | NIST |
| Tboil | 391.15 ± 1.00 | K | NIST |
| Tc | 571.90 | K | NIST |
| Tfus | 196.23 | K | Relay (1.0) Calculated Property |
| Vc | 0.352 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [182.46; 188.66] | J/mol×K | [395.25; 416.25] |
|
| Cp,gas | 182.46 ± 0.27 | J/mol×K | 395.25 | NIST |
| Cp,gas | 183.72 ± 0.28 | J/mol×K | 399.65 | NIST |
| Cp,gas | 184.97 ± 0.28 | J/mol×K | 403.75 | NIST |
| Cp,gas | 187.36 ± 0.28 | J/mol×K | 411.35 | NIST |
| Cp,gas | 188.66 ± 0.28 | J/mol×K | 416.25 | NIST |
| η | [0.0002905; 0.0061867] | Pa×s | [192.31; 390.31] |
|
| η | 0.0061867 | Pa×s | 192.31 | Joback Calculated Property |
| η | 0.0025584 | Pa×s | 225.31 | Joback Calculated Property |
| η | 0.0013257 | Pa×s | 258.31 | Joback Calculated Property |
| η | 0.0007973 | Pa×s | 291.31 | Joback Calculated Property |
| η | 0.0005318 | Pa×s | 324.31 | Joback Calculated Property |
| η | 0.0003823 | Pa×s | 357.31 | Joback Calculated Property |
| η | 0.0002905 | Pa×s | 390.31 | Joback Calculated Property |
| ΔvapH | [34.16; 39.80] | kJ/mol | [343.00; 420.00] |
|
| ΔvapH | 39.80 | kJ/mol | 343.00 | NIST |
| ΔvapH | 34.16 | kJ/mol | 390.60 | NIST |
| ΔvapH | 36.50 | kJ/mol | 420.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 391.20 | K | 101.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [289.94; 414.31] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.50153e+01 | |||
| Coefficient B | -3.53784e+03 | |||
| Coefficient C | -4.97230e+01 | |||
| Temperature range, min. | 289.94 | |||
| Temperature range, max. | 414.31 | |||
| Pvap | 1.33 | kPa | 289.94 | Calculated Property |
| Pvap | 2.97 | kPa | 303.76 | Calculated Property |
| Pvap | 6.09 | kPa | 317.58 | Calculated Property |
| Pvap | 11.65 | kPa | 331.40 | Calculated Property |
| Pvap | 20.96 | kPa | 345.22 | Calculated Property |
| Pvap | 35.78 | kPa | 359.03 | Calculated Property |
| Pvap | 58.36 | kPa | 372.85 | Calculated Property |
| Pvap | 91.44 | kPa | 386.67 | Calculated Property |
| Pvap | 138.28 | kPa | 400.49 | Calculated Property |
| Pvap | 202.67 | kPa | 414.31 | Calculated Property |
| Pvap | [1.31; 197.85] | kPa | [286.15; 415.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 7.25886e+01 | |||
| Coefficient B | -7.00758e+03 | |||
| Coefficient C | -8.54893e+00 | |||
| Coefficient D | 6.48072e-06 | |||
| Temperature range, min. | 286.15 | |||
| Temperature range, max. | 415.15 | |||
| Pvap | 1.31 | kPa | 286.15 | Calculated Property |
| Pvap | 2.94 | kPa | 300.48 | Calculated Property |
| Pvap | 6.04 | kPa | 314.82 | Calculated Property |
| Pvap | 11.55 | kPa | 329.15 | Calculated Property |
| Pvap | 20.77 | kPa | 343.48 | Calculated Property |
| Pvap | 35.38 | kPa | 357.82 | Calculated Property |
| Pvap | 57.54 | kPa | 372.15 | Calculated Property |
| Pvap | 89.86 | kPa | 386.48 | Calculated Property |
| Pvap | 135.43 | kPa | 400.82 | Calculated Property |
| Pvap | 197.85 | kPa | 415.15 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Pentanone, 3-methyl-.
Mixtures
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Air-Water Partitioning of C5 and C6 Alkanones: Measurement, Critical Compilation, Correlation, and Recommended Data
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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