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Tetraisobutyl thioperoxydiphosphate

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Tetraisobutyl thioperoxydiphosphate

EINECS 247-003-5
CAS No. 25452-58-8 Density 1.119 g/cm3
PSA 125.21000 LogP 6.55780
Solubility N/A Melting Point 90 °C
Formula C16H36O7P2S Boiling Point 437.6 °C at 760 mmHg
Molecular Weight 482.671 Flash Point 218.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 25452-58-8 (Tetraisobutyl thioperoxydiphosphate) Hazard Symbols N/A
Synonyms

Isobutylthioperoxydiphosphate ([(C4H9O)2PS]2S2) (6CI);Thioperoxydiphosphoric acid([(HO)2PS]2S2), tetraisobutyl ester (8CI);Bis(diisobutyl phosphorothionyl)disulfide;

Article Data 4

Tetraisobutyl thioperoxydiphosphate Specification

The Tetraisobutyl thioperoxydiphosphate is an organic compound with the formula C16H36O7P2S. The systematic name of this chemical is diisobutoxyphosphoryl isobutyl isobutylsulfanyl phosphate. With the CAS registry number 25452-58-8, it is also named as 5,7-Diisobutoxy-2,11-dimethyl-4,6,8-trioxa-9-thia-5,7-diphosphadodecane 5,7-dioxide.

Physical properties about Tetraisobutyl thioperoxydiphosphate are: (1)ACD/LogP: 5.58; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.58; (4)ACD/LogD (pH 7.4): 5.58; (5)ACD/BCF (pH 5.5): 10182.72; (6)ACD/BCF (pH 7.4): 10182.72; (7)ACD/KOC (pH 5.5): 25728.74; (8)ACD/KOC (pH 7.4): 25728.74; (9)#H bond acceptors: 7; (10)#Freely Rotating Bonds: 15; (11)Polar Surface Area: 125.21 Å2; (12)Index of Refraction: 1.46; (13)Molar Refractivity: 106.48 cm3; (14)Molar Volume: 388.2 cm3; (15)Polarizability: 42.21×10-24cm3; (16)Surface Tension: 36 dyne/cm; (17)Density: 1.119 g/cm3; (18)Flash Point: 218.5 °C; (19)Enthalpy of Vaporization: 66.75 kJ/mol; (20)Boiling Point: 437.6 °C at 760 mmHg; (21)Vapour Pressure: 1.89E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)COP(=O)(OCC(C)C)OP(=O)(OCC(C)C)OSCC(C)C
(2)InChI: InChI=1/C16H36O7P2S/c1-13(2)9-19-24(17,20-10-14(3)4)22-25(18,21-11-15(5)6)23-26-12-16(7)8/h13-16H,9-12H2,1-8H3
(3)InChIKey: FEVSKQWSHCYTNW-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C16H36O7P2S/c1-13(2)9-19-24(17,20-10-14(3)4)22-25(18,21-11-15(5)6)23-26-12-16(7)8/h13-16H,9-12H2,1-8H3
(5)Std. InChIKey: FEVSKQWSHCYTNW-UHFFFAOYSA-N

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