- 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.
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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [521.34; 612.44] | J/mol×K | [625.10; 836.28] |
|
| Cp,gas | 521.34 | J/mol×K | 625.10 | Joback Calculated Property |
| Cp,gas | 539.12 | J/mol×K | 660.30 | Joback Calculated Property |
| Cp,gas | 555.79 | J/mol×K | 695.49 | Joback Calculated Property |
| Cp,gas | 571.39 | J/mol×K | 730.69 | Joback Calculated Property |
| Cp,gas | 585.99 | J/mol×K | 765.88 | Joback Calculated Property |
| Cp,gas | 599.66 | J/mol×K | 801.08 | Joback Calculated Property |
| Cp,gas | 612.44 | J/mol×K | 836.28 | Joback Calculated Property |
| η | [0.0001493; 0.0023446] | Pa×s | [350.10; 625.10] |
|
| η | 0.0023446 | Pa×s | 350.10 | Joback Calculated Property |
| η | 0.0011359 | Pa×s | 395.93 | Joback Calculated Property |
| η | 0.0006396 | Pa×s | 441.77 | Joback Calculated Property |
| η | 0.0004012 | Pa×s | 487.60 | Joback Calculated Property |
| η | 0.0002727 | Pa×s | 533.43 | Joback Calculated Property |
| η | 0.0001970 | Pa×s | 579.27 | Joback Calculated Property |
| η | 0.0001493 | Pa×s | 625.10 | Joback 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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