DI-N-OCTYL DISULFIDE

The Disulfide, dioctyl, with the CAS registry number 822-27-5, is also known as Octyl disulfide. Its EINECS number is 212-494-7. This chemical's molecular formula is C₁₆H₃₄S₂ and molecular weight is 290.57. What's more, its systematic name is 1-(octyldisulfanyl)octane.

Physical properties of Disulfide, dioctyl are: (1)ACD/LogP: 9.21; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.21; (4)ACD/LogD (pH 7.4): 9.21; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 2435804.75; (8)ACD/KOC (pH 7.4): 2435804.75; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 50.6 Å²; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 92.16 cm³; (15)Molar Volume: 320.5 cm³; (16)Polarizability: 36.53×10^-24cm³; (17)Surface Tension: 33.2 dyne/cm; (18)Density: 0.906 g/cm³; (19)Flash Point: 159.3 °C; (20)Enthalpy of Vaporization: 59.2 kJ/mol; (21)Boiling Point: 369.4 °C at 760 mmHg; (22)Vapour Pressure: 2.53E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by octane-1-thiol at the temperature of 30 °C. This reaction will need reagent air and solvent hexane with the reaction time of 2.5 hours. This reaction will also need catalyst hydrotalcite. The yield is about 100%.

Uses of Disulfide, dioctyl: it can be used to produce 1-trifluoromethylsulfanyl-octane at the ambient temperature . It will need reagent t-BuOOH and solvent ethyl acetate. The yield is about 100%.

You can still convert the following datas into molecular structure:
(1)SMILES: S(SCCCCCCCC)CCCCCCCC
(2)Std. InChI: InChI=1S/C16H34S2/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
(3)Std. InChIKey: AROCLDYPZXMJPW-UHFFFAOYSA-N