- InChI
- InChI=1S/C8H10O3/c1-5(9)8-6(10)3-2-4-7(8)11/h8H,2-4H2,1H3
- InChI Key
- CHNXDYRMRBQOEF-UHFFFAOYSA-N
- Formula
- C8H10O3
- SMILES
- CC(=O)C1C(=O)CCCC1=O
- Molecular Weight1
- 154.16
- CAS
- 4056-73-9
- Other Names
-
- 1,3-Cyclohexanedione, 2-acetyl-
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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° | -333.17 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -542.11 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 8.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.07 | kJ/mol | Joback Calculated Property |
| log10WS | -0.66 | Crippen Calculated Property | |
| logPoct/wat | 0.514 | Crippen Calculated Property | |
| McVol | 117.430 | ml/mol | McGowan Calculated Property |
| Pc | 3682.02 | kPa | Joback Calculated Property |
| Tboil | 591.50 | K | Joback Calculated Property |
| Tc | 836.66 | K | Joback Calculated Property |
| Tfus | 303.50 ± 1.50 | K | NIST |
| Vc | 0.436 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [294.32; 373.57] | J/mol×K | [591.50; 836.66] | 
|
| Cp,gas | 294.32 | J/mol×K | 591.50 | Joback Calculated Property |
| Cp,gas | 309.84 | J/mol×K | 632.36 | Joback Calculated Property |
| Cp,gas | 324.52 | J/mol×K | 673.22 | Joback Calculated Property |
| Cp,gas | 338.28 | J/mol×K | 714.08 | Joback Calculated Property |
| Cp,gas | 351.09 | J/mol×K | 754.94 | Joback Calculated Property |
| Cp,gas | 362.87 | J/mol×K | 795.80 | Joback Calculated Property |
| Cp,gas | 373.57 | J/mol×K | 836.66 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [399.50; 399.70] | K | [2.90; 2.90] |
|
| Tboilr | 399.70 | K | 2.90 | NIST |
| Tboilr | 399.50 ± 0.50 | K | 2.90 | NIST |
Similar Compounds
Find more compounds similar to 2-Acetyl-1,3-cyclohexanedione.
Sources
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