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| CAS No.: | 5675-51-4 |
|---|---|
| Name: | 1,12-Dodecanediol |
| Article Data: | 52 |
| Molecular Structure: | |
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| Formula: | C12H26O2 |
| Molecular Weight: | 202.337 |
| Synonyms: | NSC 81250;n-Dodecane-1,12-diol;a,w-Dodecanediol; |
| EINECS: | 227-133-9 |
| Density: | 0.912 g/cm3 |
| Melting Point: | 81-84 °C |
| Boiling Point: | 313.3 °C at 760 mmHg |
| Flash Point: | 151.1 °C |
| Solubility: | Soluble in alcohol and warm ether. Insoluble in water and petroleum ether. |
| Appearance: | white scales or powder |
| Safety: | 22 |
| PSA: | 40.46000 |
| LogP: | 2.87200 |
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Specification
The CAS registry number of 1,12-Dodecanediol is 5675-51-4. Its EINECS registry number is 227-133-9. The IUPAC name is dodecane-1,12-diol. In addition, the molecular formula is C12H26O2. What's more, it is a kind of white scales or powder and belongs to the classes of Alcohols & Derivatives; Monofunctional & alpha,omega-Bifunctional Alkanes; Linear Hydrocarbon. It can be used in preparation of medicine, lubricants, detergents and surfactants.
Physical properties about this chemical are: (1)ACD/LogP: 3.12; (2)ACD/LogD (pH 5.5): 3.12; (3)ACD/LogD (pH 7.4): 3.12; (4)ACD/BCF (pH 5.5): 138.5; (5)ACD/BCF (pH 7.4): 138.5; (6)ACD/KOC (pH 5.5): 1187.05; (7)ACD/KOC (pH 7.4): 1187.05; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 13; (11)Polar Surface Area: 18.46 Å2; (12)Index of Refraction: 1.46; (13)Molar Refractivity: 60.71 cm3; (14)Molar Volume: 221.6 cm3; (15)Polarizability: 24.06 ×10-24cm3; (16)Surface Tension: 36 dyne/cm; (17)Density: 0.912 g/cm3; (18)Flash Point: 151.1 °C; (19)Enthalpy of Vaporization: 64.28 kJ/mol; (20)Boiling Point: 313.3 °C at 760 mmHg; (21)Vapour Pressure: 4.35E-05 mmHg at 25°C.
Preparation of 1,12-Dodecanediol: it can be prepared by dodecanedioic acid diethyl ester. This reaction will need reagent H2, catalyst copper-chromium catalyst and solvent ethanol. The reaction time is 10 hours at reaction temperature of 220 °C. The yield is about 97.5% with reaction pressure of 76000.06 Pa.
Uses of 1,12-Dodecanediol: it can be used to get 12-chloro-dodecan-1-ol. This reaction will need reagent gaseous HCl, and various solvents such as heptane. The reaction time is 12 hours at reaction temperature of 95-100 °C with heating. The yield is about 85%.
You can still convert the following datas into molecular structure:
(1)SMILES: OCCCCCCCCCCCCO
(2)InChI: InChI=1/C12H26O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,1-12H2
(3)InChIKey: GHLKSLMMWAKNBM-UHFFFAOYAY