3,5-Dioxocyclohexanecarboxylic acid supplier

Name
3,5-Dioxocyclohexanecarboxylic acid
EINECS
CAS No. 42858-60-6
Article Data4
CAS DataBase
Density 1.398 g/cm³
Solubility
Melting Point 178.5-180 °C
Formula C₇H₈O₄
Boiling Point 401.509 °C at 760 mmHg
Molecular Weight 156.138
Flash Point 210.786 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 3,5-Dioxocyclohexanecarboxylicacid;5-Carboxy-1,3-cyclohexanedione;Dihydro-a-resorcylic acid;Dihydroresorcylic acid;
PSA 71.44000
LogP 0.00930

3,5-Dioxocyclohexanecarboxylic acid 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

Product Name

3,5-Dioxocyclohexanecarboxylic acid

3,5-Dioxocyclohexanecarboxylic acid Specification

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