- InChI
- InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3
- InChI Key
- VBCIOOKAKHGVMI-UHFFFAOYSA-N
- Formula
- C7H12O
- SMILES
- C=C(C)CCC(C)=O
- Molecular Weight1
- 112.17
- CAS
- 3240-09-3
- Other Names
-
- 2-Methyl-1-hexene-5-one
- 5-Methyl-5-hexen-2-one
- 5-methylhex-5-en-2-one
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 |
|---|---|---|---|
| ω | 0.3816 | Relay (1.0) Calculated Property | |
| ΔfG° | -41.57 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -212.92 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.89 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.69 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.40 | eV | NIST |
| log10WS | -0.96 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.932 | Crippen Calculated Property | |
| McVol | 106.760 | ml/mol | McGowan Calculated Property |
| Pc | 3156.17 | kPa | Joback Calculated Property |
| Inp | [792.00; 813.00] |
|
|
| Inp | 792.00 | NIST | |
| Inp | 813.00 | NIST | |
| Inp | 792.00 | NIST | |
| I | 1300.00 | NIST | |
| Tboil | [421.70; 422.00] | K |
|
| Tboil | 421.70 | K | NIST |
| Tboil | 422.00 ± 1.00 | K | NIST |
| Tc | 603.96 | K | Relay (1.0) Calculated Property |
| Tfus | 218.33 | K | Relay (1.0) Calculated Property |
| Vc | 0.392 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [145.25; 340.70] | 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 | 1.20200e+00 | |||
| Coefficient B | 6.20740e-01 | |||
| Coefficient C | -3.63500e-04 | |||
| Coefficient D | 8.22600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 145.25 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 178.95 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 209.06 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 235.81 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 259.49 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 280.34 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 298.62 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 314.61 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 328.55 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 340.70 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [313.52; 448.17] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.48160e+01 | |||
| Coefficient B | -3.70089e+03 | |||
| Coefficient C | -5.87860e+01 | |||
| Temperature range, min. | 313.52 | |||
| Temperature range, max. | 448.17 | |||
| Pvap | 1.33 | kPa | 313.52 | Calculated Property |
| Pvap | 2.98 | kPa | 328.48 | Calculated Property |
| Pvap | 6.14 | kPa | 343.44 | Calculated Property |
| Pvap | 11.75 | kPa | 358.40 | Calculated Property |
| Pvap | 21.15 | kPa | 373.36 | Calculated Property |
| Pvap | 36.07 | kPa | 388.33 | Calculated Property |
| Pvap | 58.75 | kPa | 403.29 | Calculated Property |
| Pvap | 91.87 | kPa | 418.25 | Calculated Property |
| Pvap | 138.62 | kPa | 433.21 | Calculated Property |
| Pvap | 202.66 | kPa | 448.17 | Calculated Property |
Similar Compounds
Find more compounds similar to 5-Hexen-2-one, 5-methyl-.
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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