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CAS No.: | 36047-43-5 |
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Name: | nonyl dihydrogen phosphate |
Molecular Structure: | |
Formula: | C9H21O4P |
Molecular Weight: | 224.237 |
Synonyms: | Nonylphosphate (7CI);Monononyl phosphate;n-Nonyl phosphate; |
EINECS: | 252-845-1 |
Density: | 1.106 g/cm3 |
Boiling Point: | 342.8 °C at 760 mmHg |
Flash Point: | 161.1 °C |
PSA: | 76.57000 |
LogP: | 2.84630 |
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The Phosphoric acid,monononyl ester, with the CAS registry number 36047-43-5 and EINECS registry number 252-845-1, has the systematic name and IUPAC name of nonyl dihydrogen phosphate. And the molecular formula of the chemical is C9H21O4P.
The characteristics of Phosphoric acid,monononyl ester are as followings: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.6; (4)ACD/LogD (pH 7.4): -1.55; (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: 9; (12)Polar Surface Area: 54.57 Å2; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 55.43 cm3; (15)Molar Volume: 202.6 cm3; (16)Polarizability: 21.97×10-24cm3; (17)Surface Tension: 41.8 dyne/cm; (18)Density: 1.106 g/cm3; (19)Flash Point: 161.1 °C; (20)Enthalpy of Vaporization: 64.47 kJ/mol; (21)Boiling Point: 342.8 °C at 760 mmHg; (22)Vapour Pressure: 1.32E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=P(OCCCCCCCCC)(O)O
(2)InChI: InChI=1/C9H21O4P/c1-2-3-4-5-6-7-8-9-13-14(10,11)12/h2-9H2,1H3,(H2,10,11,12)
(3)InChIKey: WYAKJXQRALMWPB-UHFFFAOYAL