- InChI
- InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3-4H,5H2,1-2H3/b4-3+
- InChI Key
- YRXUQYBLFBZHNE-ONEGZZNKSA-N
- Formula
- C6H10O
- SMILES
- C/C=C/CC(C)=O
- Molecular Weight1
- 98.14
- CAS
- 25659-22-7
- Other Names
-
- 2-Hexen-5-one
- Acetone, methylallyl
- Methylallyl acetone
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -165.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.39 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.00 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.542 | Crippen Calculated Property | |
| McVol | 92.670 | ml/mol | McGowan Calculated Property |
| Pc | 3547.31 | kPa | Joback Calculated Property |
| Tboil | 409.20 | K | NIST |
| Tc | 590.92 | K | Relay (1.0) Calculated Property |
| Tfus | 209.94 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [119.69; 287.31] | 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 | -9.38900e+00 | |||
| Coefficient B | 5.65840e-01 | |||
| Coefficient C | -3.67700e-04 | |||
| Coefficient D | 9.85600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 119.69 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 149.14 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 175.15 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 198.05 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 218.13 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 235.72 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 251.12 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 264.64 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 276.60 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 287.31 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0034897; 0.0002269] | Pa×s | [202.23; 407.29] |
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 | -1.10866e+01 | |||
| Coefficient B | 1.09783e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 202.23 | |||
| Temperature range, max. | 407.29 | |||
| η | 0.0034897 | Pa×s | 202.23 | Calculated Property |
| η | 0.0020140 | Pa×s | 225.01 | Calculated Property |
| η | 0.0012860 | Pa×s | 247.80 | Calculated Property |
| η | 0.0008856 | Pa×s | 270.58 | Calculated Property |
| η | 0.0006462 | Pa×s | 293.37 | Calculated Property |
| η | 0.0004934 | Pa×s | 316.15 | Calculated Property |
| η | 0.0003907 | Pa×s | 338.94 | Calculated Property |
| η | 0.0003186 | Pa×s | 361.72 | Calculated Property |
| η | 0.0002662 | Pa×s | 384.51 | Calculated Property |
| η | 0.0002269 | Pa×s | 407.29 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [295.12; 438.22] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.38329e+01 | |||
| Coefficient B | -3.28781e+03 | |||
| Coefficient C | -5.23920e+01 | |||
| Temperature range, min. | 295.12 | |||
| Temperature range, max. | 438.22 | |||
| Pvap | 1.33 | kPa | 295.12 | Calculated Property |
| Pvap | 3.07 | kPa | 311.02 | Calculated Property |
| Pvap | 6.40 | kPa | 326.92 | Calculated Property |
| Pvap | 12.33 | kPa | 342.82 | Calculated Property |
| Pvap | 22.20 | kPa | 358.72 | Calculated Property |
| Pvap | 37.69 | kPa | 374.62 | Calculated Property |
| Pvap | 60.90 | kPa | 390.52 | Calculated Property |
| Pvap | 94.25 | kPa | 406.42 | Calculated Property |
| Pvap | 140.49 | kPa | 422.32 | Calculated Property |
| Pvap | 202.63 | kPa | 438.22 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Hexen-2-one.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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