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The 10,12-Heptacosadiynoicacid, with the CAS registry number 67071-94-7, belongs to the product categories of Diacetylene Monocarboxylic Acids; Acetylenes; Acetylenic Carboxylic Acids & Their Derivatives; Functional Materials; LB Films. This chemical's molecular formula is C27H46O2 and molecular weight is 402.65. Its systematic name is called heptacosa-10,12-diynoic acid.
Physical properties of 10,12-Heptacosadiynoicacid: (1)ACD/LogP: 10.89; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10; (4)ACD/LogD (pH 7.4): 9; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 576012; (7)ACD/KOC (pH 5.5): 5281356; (8)ACD/KOC (pH 7.4): 84675; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 21; (12)Index of Refraction: 1.485; (13)Molar Refractivity: 124.711 cm3; (14)Molar Volume: 435.453 cm3 ; (15)Surface Tension: 38.464 dyne/cm; (16)Density: 0.925 g/cm3; (17)Flash Point: 257.3 °C; (18)Enthalpy of Vaporization: 90.154 kJ/mol; (19)Boiling Point: 545.546 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCCCC
(2)InChI: InChI=1/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-14,19-26H2,1H3,(H,28,29)
(3)InChIKey: DWPBEQMBEZDLDV-UHFFFAOYAA