- InChI
- InChI=1S/C6H6O3/c1-3-4(7)2-5(8)6(3)9/h3H,2H2,1H3
- InChI Key
- FUWXZDKUAHOVLL-UHFFFAOYSA-N
- Formula
- C6H6O3
- SMILES
- CC1C(=O)CC(=O)C1=O
- Molecular Weight1
- 126.11
- CAS
- 4505-54-8
- Other Names
-
- 3-Methyl-1,2,4-cyclopentanetrione
- 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 | 0.4252 | Relay (... Calculated Property | |
| ΔfG° | -331.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -407.02 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 3.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.79 | kJ/mol | Relay (... Calculated Property |
| IE | 9.65 | eV | Relay (... Calculated Property |
| log10WS | -0.21 | Relay (... Calculated Property | |
| logPoct/wat | -0.267 | Crippen Calculated Property | |
| McVol | 89.250 | ml/mol | McGowan Calculated Property |
| Pc | 4391.59 | kPa | Joback Calculated Property |
| Inp | 1090.00 | NIST | |
| Tboil | 471.20 | K | Relay (... Calculated Property |
| Tc | 726.31 | K | Relay (... Calculated Property |
| Tfus | 472.74 | K | Relay (... Calculated Property |
| Vc | 0.311 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [209.83; 279.51] | J/mol×K | [555.42; 809.08] | 
|
| Cp,gas | 209.83 | J/mol×K | 555.42 | Joback Calculated Property |
| Cp,gas | 222.94 | J/mol×K | 597.70 | Joback Calculated Property |
| Cp,gas | 235.60 | J/mol×K | 639.97 | Joback Calculated Property |
| Cp,gas | 247.69 | J/mol×K | 682.25 | Joback Calculated Property |
| Cp,gas | 259.11 | J/mol×K | 724.53 | Joback Calculated Property |
| Cp,gas | 269.75 | J/mol×K | 766.80 | Joback Calculated Property |
| Cp,gas | 279.51 | J/mol×K | 809.08 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,2,4-Cyclopentanetrione, 3-methyl-.
Sources
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