- InChI
- InChI=1S/C7H14O2/c1-5(2)6(8)7(3,4)9/h5,9H,1-4H3
- InChI Key
- XWJXXDDXZUVWBY-UHFFFAOYSA-N
- Formula
- C7H14O2
- SMILES
- CC(C)C(=O)C(C)(C)O
- Molecular Weight1
- 130.19
- Other Names
-
- 3-Pentanone, 2-hydroxy-2,4-dimethyl-
- 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).
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -481.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 8.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.13 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.982 | Crippen Calculated Property | |
| McVol | 116.930 | ml/mol | McGowan Calculated Property |
| I | [1376.00; 1376.00] |
|
|
| I | 1376.00 | NIST | |
| I | 1376.00 | NIST | |
| Tboil | 439.16 | K | Relay (1.0) Calculated Property |
| Tfus | 273.25 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [269.14; 326.92] | J/mol×K | [501.94; 685.54] |
|
| Cp,gas | 269.14 | J/mol×K | 501.94 | Joback Calculated Property |
| Cp,gas | 280.15 | J/mol×K | 532.54 | Joback Calculated Property |
| Cp,gas | 290.58 | J/mol×K | 563.14 | Joback Calculated Property |
| Cp,gas | 300.44 | J/mol×K | 593.74 | Joback Calculated Property |
| Cp,gas | 309.77 | J/mol×K | 624.34 | Joback Calculated Property |
| Cp,gas | 318.59 | J/mol×K | 654.94 | Joback Calculated Property |
| Cp,gas | 326.92 | J/mol×K | 685.54 | Joback Calculated Property |
| η | [0.0001634; 0.0460707] | Pa×s | [266.82; 501.94] |
|
| η | 0.0460707 | Pa×s | 266.82 | Joback Calculated Property |
| η | 0.0098531 | Pa×s | 306.01 | Joback Calculated Property |
| η | 0.0029909 | Pa×s | 345.19 | Joback Calculated Property |
| η | 0.0011577 | Pa×s | 384.38 | Joback Calculated Property |
| η | 0.0005342 | Pa×s | 423.57 | Joback Calculated Property |
| η | 0.0002810 | Pa×s | 462.75 | Joback Calculated Property |
| η | 0.0001634 | Pa×s | 501.94 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Hydroxy-2,4-dimethyl-3-pentanone.
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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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