- 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.
- Ip : 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 | 0.3380 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| 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 | 3310.29 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| 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 | |
| Ip | [1005.00; 1067.00] |
|
|
| Ip | 1054.30 | NIST | |
| Ip | 1033.90 | NIST | |
| Ip | 1040.80 | NIST | |
| Ip | 1047.60 | NIST | |
| Ip | 1023.00 | NIST | |
| Ip | 1005.00 | NIST | |
| Ip | Outlier 1067.00 | NIST | |
| Ip | 1011.00 | NIST | |
| Ip | 1016.00 | NIST | |
| Ip | 1016.00 | NIST | |
| Ip | 1019.00 | NIST | |
| Ip | 1013.00 | NIST | |
| Ip | 1014.00 | NIST | |
| Ip | 1019.00 | NIST | |
| Ip | 1016.00 | NIST | |
| Ip | 1022.00 | NIST | |
| Ip | 1034.00 | NIST | |
| Ip | 1013.00 | NIST | |
| Ip | 1020.00 | NIST | |
| Ip | 1054.30 | NIST | |
| Ip | 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; 579.00] | K |
|
| Tc | 579.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tc | 571.90 | K | NIST |
| Tfus | 196.23 | K | Relay (1.0) Calculated Property |
| Vc | 0.368 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
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 |
| 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 |
|---|---|---|---|---|
| η | [0.0061867; 0.0002650] | Pa×s | [192.31; 402.81] |
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 | -1.11142e+01 | |||
| Coefficient B | 1.15941e+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. | 192.31 | |||
| Temperature range, max. | 402.81 | |||
| η | 0.0061867 | Pa×s | 192.31 | Calculated Property |
| η | 0.0032177 | Pa×s | 215.70 | Calculated Property |
| η | 0.0019018 | Pa×s | 239.09 | Calculated Property |
| η | 0.0012345 | Pa×s | 262.48 | Calculated Property |
| η | 0.0008601 | Pa×s | 285.87 | Calculated Property |
| η | 0.0006329 | Pa×s | 309.26 | Calculated Property |
| η | 0.0004862 | Pa×s | 332.65 | Calculated Property |
| η | 0.0003867 | Pa×s | 356.04 | Calculated Property |
| η | 0.0003164 | Pa×s | 379.43 | Calculated Property |
| η | 0.0002650 | Pa×s | 402.81 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [289.94; 414.31] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 7.25886e+01 | |||
| Coefficient B | -7.00758e+03 | |||
| Coefficient C | -8.54893e+00 | |||
| Coefficient D | 6.48072e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| 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
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- 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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