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20046-30-4

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Basic Information
CAS No.: 20046-30-4
Name: Tributyl phosphate
Molecular Structure:
Molecular Structure of 20046-30-4 (Tributyl phosphate)
Formula: C12H27O4P
Molecular Weight: 266.3141
Synonyms: Phosphoric acid, tributyl ester;
EINECS: 204-800-2
Density: 0.986 g/cm3
Melting Point: -79℃
Boiling Point: 288.3 °C at 760 mmHg
Flash Point: 193.3 °C
Solubility: 0.6 g/100 mL
Hazard Symbols: R22:; R38:; R40:;
Risk Codes:  Xn:Harmful;
">  Xn:Harmful;
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Specification

The Butyl phosphate, with the CAS registry number of 20046-30-4, is also known as Phosphoric acid, tributyl ester. Its molecular formula is C12H27O4P and molecular weight is 266.3141. What's more, its systematic name is Tributyl phosphate.

Physical properties about the Butyl phosphate are: (1)ACD/LogP: 4.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.26; (4)ACD/LogD (pH 7.4): 4.26; (5)ACD/BCF (pH 5.5): 1026.26; (6)ACD/BCF (pH 7.4): 1026.26; (7)ACD/KOC (pH 5.5): 4978.04; (8)ACD/KOC (pH 7.4): 4978.04; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 54.57 Å2; (13)Index of Refraction: 1.43; (14)Molar Refractivity: 69.75 cm3; (15)Molar Volume: 269.8 cm3; (16)Surface Tension: 31.7 dyne/cm; (17)Density: 0.986 g/cm3; (18)Flash Point: 193.3 °C; (19)Enthalpy of Vaporization: 50.64 kJ/mol; (20)Boiling Point: 288.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00409 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=P(OCCCC)(OCCCC)OCCCC
(2) InChI: InChI=1/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
(3) InChIKey: STCOOQWBFONSKY-UHFFFAOYAN