- InChI
- InChI=1S/C15H22O/c1-12-7-5-9-14(11-12)15(3,4)10-6-8-13(2)16/h5,7,9,11H,6,8,10H2,1-4H3
- InChI Key
- AUFVFYVDFCCOQQ-UHFFFAOYSA-N
- Formula
- C15H22O
- SMILES
- CC(=O)CCCC(C)(C)c1cccc(C)c1
- Molecular Weight1
- 218.34
- Other Names
-
- 2-Heptanone, 6-methyl-6-(3-methylphenyl)
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-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 | -259.49 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.44 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.032 | Crippen Calculated Property | |
| McVol | 200.020 | ml/mol | McGowan Calculated Property |
| Inp | [1630.00; 1630.00] |
|
|
| Inp | 1630.00 | NIST | |
| Inp | 1630.00 | NIST | |
| Tboil | 568.01 | K | Relay (1.0) Calculated Property |
| Tfus | 287.56 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [268.45; 662.11] | 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 | -4.74670e+01 | |||
| Coefficient B | 1.38828e+00 | |||
| Coefficient C | -9.09460e-04 | |||
| Coefficient D | 2.30760e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 268.45 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 340.07 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 403.01 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 458.02 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 505.81 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 547.12 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 582.67 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 613.20 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 639.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 662.11 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0023446; 0.0001893] | Pa×s | [350.10; 585.39] |
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 | -1.23159e+01 | |||
| Coefficient B | 2.19173e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 350.10 | |||
| Temperature range, max. | 585.39 | |||
| η | 0.0023446 | Pa×s | 350.10 | Calculated Property |
| η | 0.0015176 | Pa×s | 376.24 | Calculated Property |
| η | 0.0010394 | Pa×s | 402.39 | Calculated Property |
| η | 0.0007455 | Pa×s | 428.53 | Calculated Property |
| η | 0.0005556 | Pa×s | 454.68 | Calculated Property |
| η | 0.0004275 | Pa×s | 480.82 | Calculated Property |
| η | 0.0003379 | Pa×s | 506.96 | Calculated Property |
| η | 0.0002734 | Pa×s | 533.11 | Calculated Property |
| η | 0.0002256 | Pa×s | 559.25 | Calculated Property |
| η | 0.0001893 | Pa×s | 585.39 | Calculated Property |
Similar Compounds
Find more compounds similar to 6-Methyl-6-(3-methylphenyl)-2-heptanone.
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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