- InChI
- InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+
- InChI Key
- IYMKNYVCXUEFJE-SNAWJCMRSA-N
- Formula
- C7H12O
- SMILES
- CC(=O)C=CC(C)C
- Molecular Weight1
- 112.17
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point 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 | -230.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.18 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.35 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.788 | Crippen Calculated Property | |
| McVol | 106.760 | ml/mol | McGowan Calculated Property |
| Inp | [871.00; 871.00] |
|
|
| Inp | 871.00 | NIST | |
| Inp | 871.00 | NIST | |
| I | 1122.00 | NIST | |
| Tboil | 403.68 | K | Relay (1.0) Calculated Property |
| Tfus | 235.27 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, 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 | [140.59; 339.44] | 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 | -1.19800e+01 | |||
| Coefficient B | 6.66760e-01 | |||
| Coefficient C | -4.25300e-04 | |||
| Coefficient D | 1.09960e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 140.59 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 175.54 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 206.47 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 233.73 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 257.65 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 278.58 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 296.88 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 312.89 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 326.96 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 339.44 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0061552; 0.0002264] | Pa×s | [198.50; 425.12] |
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 | -1.12860e+01 | |||
| Coefficient B | 1.22981e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 198.50 | |||
| Temperature range, max. | 425.12 | |||
| η | 0.0061552 | Pa×s | 198.50 | Calculated Property |
| η | 0.0030644 | Pa×s | 223.68 | Calculated Property |
| η | 0.0017569 | Pa×s | 248.86 | Calculated Property |
| η | 0.0011157 | Pa×s | 274.04 | Calculated Property |
| η | 0.0007648 | Pa×s | 299.22 | Calculated Property |
| η | 0.0005559 | Pa×s | 324.40 | Calculated Property |
| η | 0.0004231 | Pa×s | 349.58 | Calculated Property |
| η | 0.0003340 | Pa×s | 374.76 | Calculated Property |
| η | 0.0002717 | Pa×s | 399.94 | Calculated Property |
| η | 0.0002264 | Pa×s | 425.12 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexen-2-one, 5-methyl-, trans.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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