- InChI
- InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+
- InChI Key
- KSKXSFZGARKWOW-GQCTYLIASA-N
- Formula
- C8H12O
- SMILES
- CC(=O)C=CC=C(C)C
- Molecular Weight1
- 124.18
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Inp : Non-polar retention indices.
- 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 | -169.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.51 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.098 | Crippen Calculated Property | |
| McVol | 116.550 | ml/mol | McGowan Calculated Property |
| Pc | 3038.96 | kPa | Joback Calculated Property |
| Inp | [1102.00; 1102.00] |
|
|
| Inp | 1102.00 | NIST | |
| Inp | 1102.00 | NIST | |
| Tboil | 457.71 | K | Relay (1.0) Calculated Property |
| Tc | 639.36 | K | Relay (1.0) Calculated Property |
| Tfus | 303.50 | 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 | [148.26; 359.64] | 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 | -2.50800e+01 | |||
| Coefficient B | 7.75760e-01 | |||
| Coefficient C | -5.62600e-04 | |||
| Coefficient D | 1.71560e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 148.26 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 186.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 219.87 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 248.77 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 273.78 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 295.46 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 314.34 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 330.97 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 345.89 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 359.64 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 6-Methyl-3,5-heptadienone.
Sources
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