- InChI
- InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h4-5,9H,1-3H3/b7-4-
- InChI Key
- UTTSDKCNJMWXSK-DAXSKMNVSA-N
- Formula
- C7H12O2
- SMILES
- CC(=O)C=C(O)C(C)C
- Molecular Weight1
- 128.17
- CAS
- 35113-29-2
- 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).
- 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).
- 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 | 0.5768 | Relay (1.0) Calculated Property | |
| ΔfG° | -188.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -447.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.80 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.73 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.673 | Crippen Calculated Property | |
| McVol | 112.630 | ml/mol | McGowan Calculated Property |
| Pc | 3585.64 | kPa | Joback Calculated Property |
| Tboil | 476.29 | K | Relay (1.0) Calculated Property |
| Tc | 653.59 | K | Relay (1.0) Calculated Property |
| Tfus | 303.18 | K | Relay (1.0) Calculated Property |
| Vc | 0.403 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [247.70; 299.77] | J/mol×K | [509.21; 693.39] | 
|
| Cp,gas | 247.70 | J/mol×K | 509.21 | Joback Calculated Property |
| Cp,gas | 257.54 | J/mol×K | 539.91 | Joback Calculated Property |
| Cp,gas | 266.88 | J/mol×K | 570.60 | Joback Calculated Property |
| Cp,gas | 275.76 | J/mol×K | 601.30 | Joback Calculated Property |
| Cp,gas | 284.19 | J/mol×K | 632.00 | Joback Calculated Property |
| Cp,gas | 292.18 | J/mol×K | 662.69 | Joback Calculated Property |
| Cp,gas | 299.77 | J/mol×K | 693.39 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexen-2-one, 4-hydroxy-5-methyl-.
Sources
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