Chemical Properties of 2-Acetyl-1,3-cyclohexanedione (CAS 4056-73-9)

2-Acetyl-1,3-cyclohexanedione

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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-
Sources

Physical Properties

Property Value Unit Source
Δf -333.17 kJ/mol Joback Calculated Property
Δfgas -542.11 kJ/mol Joback Calculated Property
Δfus 8.93 kJ/mol Joback Calculated Property
Δvap 49.07 kJ/mol Joback Calculated Property
logPoct/wat 0.514 Crippen Calculated Property
Pc 3682.02 kPa Joback Calculated Property
Tboil 399.70 K NIST
Tboil 399.50 ± 0.50 K NIST
Tc 836.66 K Joback Calculated Property
Tfus 303.50 ± 1.50 K NIST
Vc 0.436 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 294.32 J/mol×K 591.5 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>C=O (ring) 2
-CH3 1
>CH- (ring) 1
-CH2- (ring) 3
>C=O (nonring) 1

Similar Compounds

Cyclohexanone, 2-acetyl-. Tricyclo[3.3.1.13,7]decane-2,4-dione. 1,3-Cyclohexanedione, 4-propyl-. 1,3-Cyclohexanedione, 2-methyl-. Cyclohexane-1,3-dione, 2-acetyl-5,5-dimethyl-. 2,6-Heptanedione, 3-acetyl. 2,4-Pentanedione, 3-butyl-. 3-methylnonane-2,4-dione. Cyclohexanone, 2-butyl-. 1-Propanone, 1-cyclohexyl-. 1-Butanone, 1-cyclohexyl-. Cyclohexanone, 2-propyl-. Cyclohexanone, 2-ethyl-. 6-acetyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione. Flavesone.

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