Basic information
- Name:
Phosphorothioictriamide, hexabutyl- (7CI,8CI,9CI)
- CAS No.:
3949-47-1
- Molecular Structure:
- Formula:
- C24H54N3PS
- Molecular Weight:
- 447.74
- Synonyms:
- Hexabutylphosphorothioictriamide;Hexabutylthiophosphoric triamide;
- Density:
- 0.935g/cm3
- Boiling Point:
- 500 °C at 760 mmHg
- Flash Point:
- 256.2 °C
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Specification
The Phosphorothioictriamide, hexabutyl- (7CI,8CI,9CI), with CAS registry number 3949-47-1, has the systematic name of N,N,N',N',N'',N''-hexabutylphosphorothioic triamide. Besides this, it is also called Hexabutylthiophosphoramide. And the chemical formula of this chemical is C24H54N3PS.
Physical properties of Phosphorothioictriamide, hexabutyl- (7CI,8CI,9CI): (1)ACD/LogP: 12.15; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.41; (4)ACD/LogD (pH 7.4): 12.13; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 51.62 Å2; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 138.53 cm3; (15)Molar Volume: 478.4 cm3; (16)Polarizability: 54.91 10-24cm3; (17)Surface Tension: 36.6 dyne/cm; (18)Density: 0.935 g/cm3; (19)Flash Point: 256.2 °C; (20)Enthalpy of Vaporization: 76.85 kJ/mol; (21)Boiling Point: 500 °C at 760 mmHg; (22)Vapour Pressure: 3.96E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: S=P(N(CCCC)CCCC)(N(CCCC)CCCC)N(CCCC)CCCC
(2)InChI: InChI=1/C24H54N3PS/c1-7-13-19-25(20-14-8-2)28(29,26(21-15-9-3)22-16-10-4)27(23-17-11-5)24-18-12-6/h7-24H2,1-6H3
(3)InChIKey: MAEYAXJKWCYNNG-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C24H54N3PS/c1-7-13-19-25(20-14-8-2)28(29,26(21-15-9-3)22-16-10-4)27(23-17-11-5)24-18-12-6/h7-24H2,1-6H3
(5)Std. InChIKey: MAEYAXJKWCYNNG-UHFFFAOYSA-N