- InChI
- InChI=1S/C8H14O/c1-4-5-7(2)6-8(3)9/h6H,4-5H2,1-3H3/b7-6+
- InChI Key
- URFGREAPSNSHAH-VOTSOKGWSA-N
- Formula
- C8H14O
- SMILES
- CCCC(C)=CC(C)=O
- Molecular Weight1
- 126.20
- 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).
- 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 | 0.3968 | Relay (1.0) Calculated Property | |
| ΔfG° | -40.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -249.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.05 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.75 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.322 | Crippen Calculated Property | |
| McVol | 120.850 | ml/mol | McGowan Calculated Property |
| Pc | 2871.95 | kPa | Joback Calculated Property |
| I | [1210.00; 1210.00] |
|
|
| I | 1210.00 | NIST | |
| I | 1210.00 | NIST | |
| Tboil | 447.52 | K | Relay (1.0) Calculated Property |
| Tc | 638.34 | K | Relay (1.0) Calculated Property |
| Tfus | 215.57 | K | Relay (1.0) Calculated Property |
| Vc | 0.447 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [162.27; 390.22] | 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 | -1.08980e+01 | |||
| Coefficient B | 7.55760e-01 | |||
| Coefficient C | -4.78800e-04 | |||
| Coefficient D | 1.24160e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 162.27 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 202.04 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 237.29 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 268.41 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 295.78 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 319.80 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 340.86 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 359.36 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 375.68 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 390.22 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-methylhept-3-en-2-one.
Sources
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