- InChI
- InChI=1S/C9H12O3/c1-5-6(10)4-7(11)9(2,3)8(5)12/h12H,4H2,1-3H3
- InChI Key
- APMOMMBTSMGEHZ-UHFFFAOYSA-N
- Formula
- C9H12O3
- SMILES
- CC1=C(O)C(C)(C)C(=O)CC1=O
- Molecular Weight1
- 168.19
- 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).
- 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 | 0.5068 | Relay (... Calculated Property | |
| ΔfG° | -327.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -494.03 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 8.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.45 | kJ/mol | Relay (... Calculated Property |
| IE | 8.75 | eV | Relay (... Calculated Property |
| log10WS | -1.12 | Relay (... Calculated Property | |
| logPoct/wat | 1.386 | Crippen Calculated Property | |
| McVol | 131.520 | ml/mol | McGowan Calculated Property |
| Pc | 3611.55 | kPa | Joback Calculated Property |
| Inp | [1092.00; 1092.00] |
|
|
| Inp | 1092.00 | NIST | |
| Inp | 1092.00 | NIST | |
| Tboil | 513.98 | K | Relay (... Calculated Property |
| Tc | 761.93 | K | Relay (... Calculated Property |
| Tfus | 418.08 | K | Relay (... Calculated Property |
| Vc | 0.448 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [353.06; 424.42] | J/mol×K | [662.05; 887.72] |
|
| Cp,gas | 353.06 | J/mol×K | 662.05 | Joback Calculated Property |
| Cp,gas | 366.06 | J/mol×K | 699.66 | Joback Calculated Property |
| Cp,gas | 378.56 | J/mol×K | 737.27 | Joback Calculated Property |
| Cp,gas | 390.59 | J/mol×K | 774.89 | Joback Calculated Property |
| Cp,gas | 402.22 | J/mol×K | 812.50 | Joback Calculated Property |
| Cp,gas | 413.48 | J/mol×K | 850.11 | Joback Calculated Property |
| Cp,gas | 424.42 | J/mol×K | 887.72 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-hydroxy-4,6,6-trimethyl-4-cyclohexene-1,3-dione.
Sources
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