| Specification: |
This chemical is called 1,13-Tridecanediol, and its systematic name is tridecane-1,13-diol. With the molecular formula of C13H28O2, its molecular weight is 216.36. The CAS registry number of this chemical is 13362-52-2.
Other characteristics of 1,13-Tridecanediol can be summarised as followings: (1)ACD/LogP: 3.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 351; (6)ACD/BCF (pH 7.4): 351; (7)ACD/KOC (pH 5.5): 2310; (8)ACD/KOC (pH 7.4): 2310; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.461; (14)Molar Refractivity: 65.346 cm3; (15)Molar Volume: 238.135 cm3; (16)Polarizability: 25.905×10-24cm3; (17)Surface Tension: 35.878 dyne/cm; (18)Density: 0.909 g/cm3; (19)Flash Point: 154.807 °C; (20)Enthalpy of Vaporization: 68.08 kJ/mol; (21)Boiling Point: 343.889 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation of this chemical: The 1,13-Tridecanediol could be obtained by the reactant of tridecanedioic acid dimethyl ester, the reagent of LiAlH4, and the solvent of diethyl ether. In addition, time for this reaction is 30 minutes, and the yield is 99 %.
Uses of this chemical: The 13-bromo-tridecan-1-ol could be obtained by the reactant of 1,13-Tridecanediol, the reagent of aq. HBr, and the solvent of cyclohexane. The yield is 83 %.
You can still convert the following datas into molecular structure:
(1)SMILES: OCCCCCCCCCCCCCO
(2)InChI: InChI=1/C13H28O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h14-15H,1-13H2
(3)InChIKey: HCEPYODGJFPWOI-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C13H28O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h14-15H,1-13H2
(5)Std. InChIKey: HCEPYODGJFPWOI-UHFFFAOYSA-N
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