- InChI
- InChI=1S/C7H12O/c1-5(2)6(3)7(4)8/h1-4H3
- InChI Key
- IZHBYIAZXCYIMS-UHFFFAOYSA-N
- Formula
- C7H12O
- SMILES
- CC(=O)C(C)=C(C)C
- Molecular Weight1
- 112.17
- Other Names
-
- 3,4-Dimethyl-3-pentene-2-one
- 3,4-Dimethyl-3-penten-2-one
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.3227 | Relay (1.0) Calculated Property | |
| ΔfG° | -57.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -214.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.37 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.67 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.932 | Crippen Calculated Property | |
| McVol | 106.760 | ml/mol | McGowan Calculated Property |
| Pc | 3210.04 | kPa | Joback Calculated Property |
| Inp | [914.00; 914.00] |
|
|
| Inp | 914.00 | NIST | |
| Inp | 914.00 | NIST | |
| Tboil | 413.02 | K | Relay (1.0) Calculated Property |
| Tc | 635.30 | K | Relay (1.0) Calculated Property |
| Tfus | 252.83 | K | Relay (1.0) Calculated Property |
| Vc | 0.400 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [200.02; 260.54] | J/mol×K | [417.35; 610.34] |
|
| Cp,gas | 200.02 | J/mol×K | 417.35 | Joback Calculated Property |
| Cp,gas | 211.45 | J/mol×K | 449.51 | Joback Calculated Property |
| Cp,gas | 222.30 | J/mol×K | 481.68 | Joback Calculated Property |
| Cp,gas | 232.62 | J/mol×K | 513.84 | Joback Calculated Property |
| Cp,gas | 242.41 | J/mol×K | 546.01 | Joback Calculated Property |
| Cp,gas | 251.71 | J/mol×K | 578.17 | Joback Calculated Property |
| Cp,gas | 260.54 | J/mol×K | 610.34 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Penten-2-one, 3,4-dimethyl-.
Sources
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