- InChI
- InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h4-6,8H,3H2,1-2H3/b5-4+
- InChI Key
- RGCWOHOTABNDBA-SNAWJCMRSA-N
- Formula
- C7H12O2
- SMILES
- CCC=CC(=O)C(C)O
- Molecular Weight1
- 128.17
- 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).
- Pc : Critical Pressure (kPa).
- I : Polar retention indices.
- Tc : Critical Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -418.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.59 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.902 | Crippen Calculated Property | |
| McVol | 112.630 | ml/mol | McGowan Calculated Property |
| Pc | 3564.27 | kPa | Joback Calculated Property |
| I | [1619.00; 1619.00] |
|
|
| I | 1619.00 | NIST | |
| I | 1619.00 | NIST | |
| Tc | 634.16 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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 | [247.83; 299.29] | J/mol×K | [509.33; 690.35] |
|
| Cp,gas | 247.83 | J/mol×K | 509.33 | Joback Calculated Property |
| Cp,gas | 257.53 | J/mol×K | 539.50 | Joback Calculated Property |
| Cp,gas | 266.76 | J/mol×K | 569.67 | Joback Calculated Property |
| Cp,gas | 275.53 | J/mol×K | 599.84 | Joback Calculated Property |
| Cp,gas | 283.86 | J/mol×K | 630.01 | Joback Calculated Property |
| Cp,gas | 291.77 | J/mol×K | 660.18 | Joback Calculated Property |
| Cp,gas | 299.29 | J/mol×K | 690.35 | Joback Calculated Property |
| η | [0.0001365; 0.0362962] | Pa×s | [259.32; 509.33] |
|
| η | 0.0362962 | Pa×s | 259.32 | Joback Calculated Property |
| η | 0.0075170 | Pa×s | 300.99 | Joback Calculated Property |
| η | 0.0022832 | Pa×s | 342.66 | Joback Calculated Property |
| η | 0.0008979 | Pa×s | 384.32 | Joback Calculated Property |
| η | 0.0004239 | Pa×s | 425.99 | Joback Calculated Property |
| η | 0.0002287 | Pa×s | 467.66 | Joback Calculated Property |
| η | 0.0001365 | Pa×s | 509.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-hydroxy-(E)-4-hepten-3-one.
Sources
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