- InChI
- InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3
- InChI Key
- RNDVGJZUHCKENF-UHFFFAOYSA-N
- Formula
- C6H10O
- SMILES
- C=CCCC(C)=O
- Molecular Weight1
- 98.14
- CAS
- 109-49-9
- Other Names
-
- 1-Hexen-5-one
- 5-Hexene-2-one
- Allylacetone
- hex-5-en-2-one
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- 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 |
|---|---|---|---|
| ΔcH°liquid | [-3766.00; -3589.00] | kJ/mol |
|
| ΔcH°liquid | -3766.00 | kJ/mol | NIST |
| ΔcH°liquid | -3589.00 | kJ/mol | NIST |
| ΔfG° | -41.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -154.32 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 11.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 35.03 | kJ/mol | Joback Calculated Property |
| IE | 9.50 | eV | NIST |
| log10WS | -1.47 | Crippen Calculated Property | |
| logPoct/wat | 1.542 | Crippen Calculated Property | |
| McVol | 92.670 | ml/mol | McGowan Calculated Property |
| Pc | 3505.43 | kPa | Joback Calculated Property |
| Inp | [737.00; 747.00] |
|
|
| Inp | 737.00 | NIST | |
| Inp | 747.00 | NIST | |
| Inp | 744.00 | NIST | |
| Inp | 745.00 | NIST | |
| Inp | 744.00 | NIST | |
| I | [1135.00; 1138.00] |
|
|
| I | 1135.00 | NIST | |
| I | 1138.00 | NIST | |
| I | 1135.00 | NIST | |
| Tboil | [401.00; 402.70] | K |
|
| Tboil | 401.00 | K | NIST |
| Tboil | 402.70 | K | NIST |
| Tc | 568.55 | K | Joback Calculated Property |
| Tfus | 205.55 | K | Joback Calculated Property |
| Vc | 0.358 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [163.39; 214.18] | J/mol×K | [387.23; 568.55] |
|
| Cp,gas | 163.39 | J/mol×K | 387.23 | Joback Calculated Property |
| Cp,gas | 172.83 | J/mol×K | 417.45 | Joback Calculated Property |
| Cp,gas | 181.86 | J/mol×K | 447.67 | Joback Calculated Property |
| Cp,gas | 190.50 | J/mol×K | 477.89 | Joback Calculated Property |
| Cp,gas | 198.76 | J/mol×K | 508.11 | Joback Calculated Property |
| Cp,gas | 206.65 | J/mol×K | 538.33 | Joback Calculated Property |
| Cp,gas | 214.18 | J/mol×K | 568.55 | Joback Calculated Property |
| η | [0.0002930; 0.0032665] | Pa×s | [205.55; 387.23] |
|
| η | 0.0032665 | Pa×s | 205.55 | Joback Calculated Property |
| η | 0.0016885 | Pa×s | 235.83 | Joback Calculated Property |
| η | 0.0010142 | Pa×s | 266.11 | Joback Calculated Property |
| η | 0.0006761 | Pa×s | 296.39 | Joback Calculated Property |
| η | 0.0004858 | Pa×s | 326.67 | Joback Calculated Property |
| η | 0.0003693 | Pa×s | 356.95 | Joback Calculated Property |
| η | 0.0002930 | Pa×s | 387.23 | Joback Calculated Property |
| ΔvapH | [33.50; 42.10] | kJ/mol | [378.50; 505.00] |
|
| ΔvapH | 42.10 ± 0.10 | kJ/mol | 378.50 | NIST |
| ΔvapH | 39.40 ± 0.20 | kJ/mol | 378.50 | NIST |
| ΔvapH | 36.60 ± 0.30 | kJ/mol | 378.50 | NIST |
| ΔvapH | 33.50 ± 0.60 | kJ/mol | 378.50 | NIST |
| ΔvapH | 34.60 | kJ/mol | 505.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 342.20 | K | 13.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [297.12; 426.44] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.47920e+01 | |||
| Coefficient B | -3.53956e+03 | |||
| Coefficient C | -5.30870e+01 | |||
| Temperature range, min. | 297.12 | |||
| Temperature range, max. | 426.44 | |||
| Pvap | 1.33 | kPa | 297.12 | Calculated Property |
| Pvap | 2.99 | kPa | 311.49 | Calculated Property |
| Pvap | 6.15 | kPa | 325.86 | Calculated Property |
| Pvap | 11.76 | kPa | 340.23 | Calculated Property |
| Pvap | 21.17 | kPa | 354.60 | Calculated Property |
| Pvap | 36.11 | kPa | 368.96 | Calculated Property |
| Pvap | 58.80 | kPa | 383.33 | Calculated Property |
| Pvap | 91.92 | kPa | 397.70 | Calculated Property |
| Pvap | 138.67 | kPa | 412.07 | Calculated Property |
| Pvap | 202.66 | kPa | 426.44 | Calculated Property |
Similar Compounds
Find more compounds similar to 5-Hexen-2-one.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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