Hexadecanedioic acid (505-54-4)

The Hexadecanedioic acid, with the CAS registry number 121570-10-3 and EINECS registry number 208-013-5, is a kind of white power, and belongs to the following product categories: alpha,omega-Alkanedicarboxylic Acids; alpha,omega-Bifunctional Alkanes; Monofunctional & alpha,omega-Bifunctional Alkanes. And the molecular formula of the chemical is C₁₆H₃₀O₄.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.05; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.46; (4)ACD/LogD (pH 7.4): 0.43; (5)ACD/BCF (pH 5.5): 103.72; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 340.48; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.474; (14)Molar Refractivity: 79.3 cm³; (15)Molar Volume: 281.8 cm³; (16)Polarizability: 31.43×10^-24cm³; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.016 g/cm³; (19)Flash Point: 244.6 °C; (20)Enthalpy of Vaporization: 78.65 kJ/mol; (21)Boiling Point: 457.5 °C at 760 mmHg; (22)Vapour Pressure: 1.22E-09 mmHg at 25°C.

Uses of Hexadecanedioic acid: It can be used to produce hexadecanedioyl chloride. This reaction will need reagent SOCl₂, and the menstruum benzene. The reaction time is 2 hours with heating, and the yield is about 95%.   

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better avoid contacting with skin and eyes .

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CCCCCCCCCCCCCCC(=O)O
(2)InChI: InChI=1/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
(3)InChIKey: QQHJDPROMQRDLA-UHFFFAOYAF