- InChI
- InChI=1S/C7H12O/c1-4-6(2)5-7(3)8/h5H,4H2,1-3H3/b6-5+
- InChI Key
- BGTFWRDJZNCBCV-AATRIKPKSA-N
- Formula
- C7H12O
- SMILES
- CCC(C)=CC(C)=O
- Molecular Weight1
- 112.17
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- I : 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 |
|---|---|---|---|
| ΔfG° | -49.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -192.96 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 14.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 37.96 | kJ/mol | Joback Calculated Property |
| log10WS | -1.89 | Crippen Calculated Property | |
| logPoct/wat | 1.932 | Crippen Calculated Property | |
| McVol | 106.760 | ml/mol | McGowan Calculated Property |
| Pc | 3191.93 | kPa | Joback Calculated Property |
| I | [1240.00; 1240.00] |
|
|
| I | 1240.00 | NIST | |
| I | 1240.00 | NIST | |
| Tboil | 417.47 | K | Joback Calculated Property |
| Tc | 606.66 | K | Joback Calculated Property |
| Tfus | 199.54 | K | Joback Calculated Property |
| Vc | 0.414 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [200.06; 259.74] | J/mol×K | [417.47; 606.66] |
|
| Cp,gas | 200.06 | J/mol×K | 417.47 | Joback Calculated Property |
| Cp,gas | 211.30 | J/mol×K | 449.00 | Joback Calculated Property |
| Cp,gas | 221.99 | J/mol×K | 480.53 | Joback Calculated Property |
| Cp,gas | 232.15 | J/mol×K | 512.07 | Joback Calculated Property |
| Cp,gas | 241.82 | J/mol×K | 543.60 | Joback Calculated Property |
| Cp,gas | 251.01 | J/mol×K | 575.13 | Joback Calculated Property |
| Cp,gas | 259.74 | J/mol×K | 606.66 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Methyl-3-hexen-2-one.
Sources
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