- InChI
- InChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)9(13)4-8(6)12/h4-5,13H,1-3H3
- InChI Key
- YZSYPUKZYXIWGT-UHFFFAOYSA-N
- Formula
- C10H12O3
- SMILES
- CC1=C(C=O)C(C)(C)C(O)=CC1=O
- Molecular Weight1
- 180.20
- 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 | 0.5160 | Relay (1.0) Calculated Property | |
| ΔfG° | -275.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -417.38 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.18 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.83 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.72 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.553 | Crippen Calculated Property | |
| McVol | 141.310 | ml/mol | McGowan Calculated Property |
| Pc | 3460.21 | kPa | Joback Calculated Property |
| Inp | [1329.00; 1329.00] |
|
|
| Inp | 1329.00 | NIST | |
| Inp | 1329.00 | NIST | |
| Tboil | 531.76 | K | Relay (1.0) Calculated Property |
| Tc | 792.38 | K | Relay (1.0) Calculated Property |
| Tfus | 395.59 | K | Relay (1.0) Calculated Property |
| Vc | 0.476 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [369.61; 433.00] | J/mol×K | [669.91; 884.92] |
|
| Cp,gas | 369.61 | J/mol×K | 669.91 | Joback Calculated Property |
| Cp,gas | 381.04 | J/mol×K | 705.75 | Joback Calculated Property |
| Cp,gas | 392.04 | J/mol×K | 741.58 | Joback Calculated Property |
| Cp,gas | 402.67 | J/mol×K | 777.42 | Joback Calculated Property |
| Cp,gas | 412.99 | J/mol×K | 813.25 | Joback Calculated Property |
| Cp,gas | 423.08 | J/mol×K | 849.09 | Joback Calculated Property |
| Cp,gas | 433.00 | J/mol×K | 884.92 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,4,4-Trimethyl-3-carboxaldehyde-5-hydroxy-2,5-cyclohexadiene-1-one.
Sources
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