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25452-58-8

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Basic Information
CAS No.: 25452-58-8
Name: Tetraisobutyl thioperoxydiphosphate
Article Data: 4
Molecular Structure:
Molecular Structure of 25452-58-8 (Tetraisobutyl thioperoxydiphosphate)
Formula: C16H36O7P2S
Molecular Weight: 482.671
Synonyms: Isobutylthioperoxydiphosphate ([(C4H9O)2PS]2S2) (6CI);Thioperoxydiphosphoric acid([(HO)2PS]2S2), tetraisobutyl ester (8CI);Bis(diisobutyl phosphorothionyl)disulfide;
EINECS: 247-003-5
Density: 1.119 g/cm3
Melting Point: 90 °C
Boiling Point: 437.6 °C at 760 mmHg
Flash Point: 218.5 °C
PSA: 125.21000
LogP: 6.55780
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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