- InChI
- InChI=1S/C7H14O/c1-4-5-6(2)7(3)8/h6H,4-5H2,1-3H3
- InChI Key
- GYWYASONLSQZBB-UHFFFAOYSA-N
- Formula
- C7H14O
- SMILES
- CCCC(C)C(C)=O
- Molecular Weight1
- 114.19
- CAS
- 2550-21-2
- Other Names
-
- 3-Methyl-2-hexanone
- 3-Methylhexanone
- 3-methylhexan-2-one
- CH3(CH2)2CH(CH3)COCH3
- 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° | -123.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -305.67 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 11.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 37.53 | kJ/mol | Joback Calculated Property |
| IE | [9.19; 9.22] | eV |
|
| IE | 9.19 | eV | NIST |
| IE | 9.22 | eV | NIST |
| log10WS | -1.79 | Crippen Calculated Property | |
| logPoct/wat | 2.012 | Crippen Calculated Property | |
| McVol | 111.060 | ml/mol | McGowan Calculated Property |
| Pc | 3022.28 | kPa | Joback Calculated Property |
| Inp | [832.00; 851.00] |
|
|
| Inp | 832.00 | NIST | |
| Inp | 844.40 | NIST | |
| Inp | 851.00 | NIST | |
| Inp | 844.40 | NIST | |
| Inp | 832.00 | NIST | |
| I | 1095.00 | NIST | |
| Tboil | [409.65; 417.00] | K |
|
| Tboil | 411.15 ± 2.00 | K | NIST |
| Tboil | 410.65 ± 3.00 | K | NIST |
| Tboil | 411.00 ± 4.00 | K | NIST |
| Tboil | Outlier 417.00 ± 5.00 | K | NIST |
| Tboil | 411.15 ± 2.00 | K | NIST |
| Tboil | 409.65 ± 1.00 | K | NIST |
| Tc | 593.63 | K | Joback Calculated Property |
| Tfus | 203.58 | K | Joback Calculated Property |
| Vc | 0.427 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [215.47; 278.88] | J/mol×K | [412.99; 593.63] |
|
| Cp,gas | 215.47 | J/mol×K | 412.99 | Joback Calculated Property |
| Cp,gas | 227.17 | J/mol×K | 443.10 | Joback Calculated Property |
| Cp,gas | 238.41 | J/mol×K | 473.20 | Joback Calculated Property |
| Cp,gas | 249.19 | J/mol×K | 503.31 | Joback Calculated Property |
| Cp,gas | 259.52 | J/mol×K | 533.42 | Joback Calculated Property |
| Cp,gas | 269.42 | J/mol×K | 563.52 | Joback Calculated Property |
| Cp,gas | 278.88 | J/mol×K | 593.63 | Joback Calculated Property |
| η | [0.0002897; 0.0065747] | Pa×s | [203.58; 412.99] |
|
| η | 0.0065747 | Pa×s | 203.58 | Joback Calculated Property |
| η | 0.0026700 | Pa×s | 238.48 | Joback Calculated Property |
| η | 0.0013648 | Pa×s | 273.38 | Joback Calculated Property |
| η | 0.0008121 | Pa×s | 308.28 | Joback Calculated Property |
| η | 0.0005371 | Pa×s | 343.19 | Joback Calculated Property |
| η | 0.0003833 | Pa×s | 378.09 | Joback Calculated Property |
| η | 0.0002897 | Pa×s | 412.99 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [308.02; 437.17] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.51146e+01 | |||
| Coefficient B | -3.73663e+03 | |||
| Coefficient C | -5.60060e+01 | |||
| Temperature range, min. | 308.02 | |||
| Temperature range, max. | 437.17 | |||
| Pvap | 1.33 | kPa | 308.02 | Calculated Property |
| Pvap | 2.96 | kPa | 322.37 | Calculated Property |
| Pvap | 6.07 | kPa | 336.72 | Calculated Property |
| Pvap | 11.60 | kPa | 351.07 | Calculated Property |
| Pvap | 20.87 | kPa | 365.42 | Calculated Property |
| Pvap | 35.64 | kPa | 379.77 | Calculated Property |
| Pvap | 58.16 | kPa | 394.12 | Calculated Property |
| Pvap | 91.21 | kPa | 408.47 | Calculated Property |
| Pvap | 138.09 | kPa | 422.82 | Calculated Property |
| Pvap | 202.64 | kPa | 437.17 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Hexanone, 3-methyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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