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| CAS No.: | 42858-60-6 |
|---|---|
| Name: | 3,5-Dioxocyclohexanecarboxylic acid |
| Article Data: | 4 |
| Molecular Structure: | |
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|
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| Formula: | C7H8O4 |
| Molecular Weight: | 156.138 |
| Synonyms: | 3,5-Dioxocyclohexanecarboxylicacid;5-Carboxy-1,3-cyclohexanedione;Dihydro-a-resorcylic acid;Dihydroresorcylic acid; |
| Density: | 1.398 g/cm3 |
| Melting Point: | 178.5-180 °C |
| Boiling Point: | 401.509 °C at 760 mmHg |
| Flash Point: | 210.786 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 71.44000 |
| LogP: | 0.00930 |
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Specification
The 3,5-Dioxocyclohexanecarboxylic acid, with the cas registry number 42858-60-6, is also called 1,3-Cyclohexanedione-5-carboxylic acid. It belongs to the product categories of Carboxylic Acids and Ring Systems. And the molecular formula of the chemical is C7H8O4.
The characteristics of this chemical are as followings: (1)ACD/LogP: -1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 71.44 Å2; (11)Index of Refraction: 1.521; (12)Molar Refractivity: 34.039 cm3; (13)Molar Volume: 111.698 cm3; (14)Polarizability: 13.494×10-24cm3; (15)Surface Tension: 60.286 dyne/cm; (16)Density: 1.398 g/cm3; (17)Flash Point: 210.786 °C; (18)Enthalpy of Vaporization: 71.608 kJ/mol; (19)Boiling Point: 401.509 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C1CC(=O)CC(=O)C1
(2)InChI: InChI=1/C7H8O4/c8-5-1-4(7(10)11)2-6(9)3-5/h4H,1-3H2,(H,10,11)
(3)InChIKey: MCGPFJGIBKPQGO-UHFFFAOYAA