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Basic Information
CAS No.: 12645-53-3
Name: Phosphoric acid, isooctyl ester
Molecular Structure:
Molecular Structure of 12645-53-3 (Phosphoric acid, isooctyl ester)
Formula: C8H19O4P
Molecular Weight: 210.21
Synonyms: Isooctanol, dihydrogen phosphate;Phosphoric acid, monoisooctyl ester;
EINECS: 235-743-1
Density: 1.127 g/cm3
Boiling Point: 321.8 °C at 760 mmHg
Flash Point: 148.4 °C
PSA: 76.57000
LogP: 2.31210
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Specification

The Phosphoric acid, isooctyl ester, with the CAS registry number 12645-53-3, is also known as Isooctanol, dihydrogen phosphate. Its EINECS number is 235-743-1. This chemical's molecular formula is C8H19O4P and molecular weight is 210.21. What's more, its systematic name is 6-methylheptyl dihydrogen phosphate.

Physical properties of Phosphoric acid, isooctyl ester are: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.32; (4)ACD/LogD (pH 7.4): -2.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 54.57 Å2; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 50.75 cm3; (15)Molar Volume: 186.4 cm3; (16)Polarizability: 20.12×10-24cm3; (17)Surface Tension: 41.4 dyne/cm; (18)Density: 1.127 g/cm3; (19)Flash Point: 148.4 °C; (20)Enthalpy of Vaporization: 61.96 kJ/mol; (21)Boiling Point: 321.8 °C at 760 mmHg; (22)Vapour Pressure: 6.01E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OCCCCCC(C)C)(O)O
(2)Std. InChI: InChI=1S/C8H19O4P/c1-8(2)6-4-3-5-7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)
(3)Std. InChIKey: RQINQJTUMGQYOB-UHFFFAOYSA-N