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| CAS No.: | 54982-83-1 |
|---|---|
| Name: | 1,4-Dioxacyclohexadecane-5,16-dione |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C14H24O4 |
| Molecular Weight: | 256.342 |
| Synonyms: | Ethylene dodecanedioate;Ethylene cyclic dodecanedioate;Cyclic ethylene dodecanedioate; |
| EINECS: | 259-423-6 |
| Density: | 0.99 g/cm3 |
| Boiling Point: | 464.5 °C at 760 mmHg |
| Flash Point: | 239.1 °C |
| Solubility: | 75mg/L at 20℃ |
| PSA: | 52.60000 |
| LogP: | 2.98740 |
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- Total:19 Page 1 of 1 1
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Specification
The 1,4-Dioxacyclohexadecane-5,16-dione, with the CAS registry number 54982-83-1 and EINECS registry number 259-423-6, is also called Ethylene cyclic dodecanedioate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C14H24O4.
The characteristics of 1,4-Dioxacyclohexadecane-5,16-dione are as followings: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 34.83; (6)ACD/BCF (pH 7.4): 34.83; (7)ACD/KOC (pH 5.5): 441.88; (8)ACD/KOC (pH 7.4): 441.88; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.438; (14)Molar Refractivity: 68.03 cm3; (15)Molar Volume: 258.9 cm3; (16)Polarizability: 26.97×10-24cm3; (17)Surface Tension: 31.2 dyne/cm; (18)Density: 0.99 g/cm3; (19)Flash Point: 239.1 °C; (20)Enthalpy of Vaporization: 72.59 kJ/mol; (21)Boiling Point: 464.5 °C at 760 mmHg; (22)Vapour Pressure: 8.34E-09 mmHg at 25°C.
Preparation of 1,4-Dioxacyclohexadecane-5,16-dione: This chemical can be prepared by Δ1(12)-13,16-dioxabicyclo[10.4.0]hexadecene. The reaction will need reagent monopermaleic acid, and the menstruum CH2Cl2. The reaction time is 15 hours with temperature of 20°C, and the yield is about 85%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1OCCOC(=O)CCCCCCCCCC1
(2)InChI: InChI=1/C14H24O4/c15-13-9-7-5-3-1-2-4-6-8-10-14(16)18-12-11-17-13/h1-12H2
(3)InChIKey: GJJSUPSPZIZYPM-UHFFFAOYAU