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| CAS No.: | 78974-41-1 |
|---|---|
| Name: | bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] hydrogen phosphate |
| Molecular Structure: | |
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| Formula: | C22H9F38O4P |
| Molecular Weight: | 1090.2175426 |
| Synonyms: | bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] hydrogen phosphate;Phosphoric acid hydrogen bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] ester |
| EINECS: | 279-026-1 |
| Density: | 1.719 g/cm3 |
| Boiling Point: | 414.6 °C at 760 mmHg |
| Flash Point: | 204.5 °C |
| PSA: | 65.57000 |
| LogP: | 13.18960 |
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Specification
The CAS registry number of 1-Decanol,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)-,hydrogen phosphate (9CI) is 78974-41-1. Its EINECS registry number is 279-026-1. This chemical's molecular formula is C22H9F38O4P and molecular weight is 1090.2175426. What's more, both its IUPAC name and systematic name are the same which is called Bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] hydrogen phosphate.
Physical properties about 1-Decanol,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)-,hydrogen phosphate (9CI) are: (1)ACD/LogP: 14.87; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 11.45; (4)ACD/LogD (pH 7.4): 11.37; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1129586.25; (8)ACD/KOC (pH 7.4): 923301.38; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 54.57 Å2; (13)Index of Refraction: 1.308; (14)Molar Refractivity: 121.47 cm3; (15)Molar Volume: 633.9 cm3; (16)Surface Tension: 18.1 dyne/cm; (17)Density: 1.719 g/cm3; (18)Flash Point: 204.5 °C; (19)Enthalpy of Vaporization: 73.23 kJ/mol; (20)Boiling Point: 414.6 °C at 760 mmHg; (21)Vapour Pressure: 4.91E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
(2) InChI: InChI=1/C22H9F38O4P/c23-5(24,9(29,30)13(37,38)17(45,46)15(41,42)11(33,34)7(27,19(49,50)51)20(52,53)54)1-3-63-65(61,62)64-4-2-6(25,26)10(31,32)14(39,40)18(47,48)16(43,44)12(35,36)8(28,21(55,56)57)22(58,59)60/h1-4H2,(H,61,62)
(3) InChIKey: HWYXDLNPCZITLD-UHFFFAOYAZ