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| CAS No.: | 16837-14-2 |
|---|---|
| Name: | 2,2,5-Trimethyl-1,3-dioxane-5-carboxylic Acid |
| Article Data: | 56 |
| Molecular Structure: | |
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| Formula: | C8H14O4 |
| Molecular Weight: | 174.197 |
| Synonyms: | m-Dioxane-5-carboxylicacid, 2,2,5-trimethyl- (8CI); |
| Density: | 1.105 g/cm3 |
| Melting Point: | 108-111°C |
| Boiling Point: | 264.9 °C at 760 mmHg |
| Flash Point: | 102.6 °C |
| PSA: | 55.76000 |
| LogP: | 0.86020 |
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Specification
The 2,2,5-Trimethyl-1,3-dioxane-5-carboxylic acid with the cas number 16837-14-2 is also called 1,3-Dioxane-5-carboxylicacid, 2,2,5-trimethyl-. Its molecular formula is C8H14O4. This chemical belongs to the following product categories: (1)Heterocyclic Compounds; (2)Heterocycles.
The properties of the chemical are: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.74; (4)ACD/LogD (pH 7.4): -2.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.84; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.441; (14)Molar Refractivity: 41.69 cm3; (15)Molar Volume: 157.6 cm3; (16)Polarizability: 16.53×10-24cm3; (17)Surface Tension: 32.4 dyne/cm; (18)Enthalpy of Vaporization: 55.35 kJ/mol; (19)Vapour Pressure: 0.00274 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C1(C)COC(OC1)(C)C
(2)InChI: InChI=1/C8H14O4/c1-7(2)11-4-8(3,5-12-7)6(9)10/h4-5H2,1-3H3,(H,9,10)
(3)InChIKey: WZEWDEAIHCUMKY-UHFFFAOYAC