Basic information
- Name:
PEG-9 Dinonyl phenyl ether phosphate
- CAS No.:
66172-82-5
- Molecular Structure:
- Formula:
- C66H119O22P
- Molecular Weight:
- 1294.79
- Synonyms:
- Polyethylene glycol 450 dinonyl phenyl ether phosphate;3,6,9,12,15,18,21,24-Octaoxahexacosan-1-ol, 26-(nonylphenoxy)-, hydrogen phosphate;Nonyl nonoxynol-9 phosphate;Di(nonylphenol nona(oxyethylene))hydrogen phosphate;26-(Nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-yl hydrogen phosphate;SINONATE 964HP;Bis[26-(2-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacos-1-yl] hydrogen phosphate;
- EINECS:
- 266-218-5
- Density:
- 1.086 g/cm3
- Boiling Point:
- 1044.041 °C at 760 mmHg
- Flash Point:
- 585.215 °C
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Specification
The PEG-9 Dinonyl phenyl ether phosphate, with the CAS registry number 66172-82-5, is also known as Di(nonylphenol nona(oxyethylene))hydrogen phosphate. Its EINECS number is 266-218-5. This chemical's molecular formula is C66H119O22P and molecular weight is 1294.79. What's more, its systematic name is Bis[26-(2-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacos-1-yl] hydrogen phosphate.
Physical properties of PEG-9 Dinonyl phenyl ether phosphate are: (1)ACD/LogP: 8.767; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 5.36; (4)ACD/LogD (pH 7.4): 5.27; (5)ACD/BCF (pH 5.5): 1056.76; (6)ACD/BCF (pH 7.4): 859.79; (7)ACD/KOC (pH 5.5): 546.07; (8)ACD/KOC (pH 7.4): 444.29; (9)#H bond acceptors: 22; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 74; (12)Polar Surface Area: 231.71 Å2; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 345.113 cm3; (15)Molar Volume: 1192.47 cm3; (16)Polarizability: 136.813×10-24cm3; (17)Surface Tension: 40.13 dyne/cm; (18)Density: 1.086 g/cm3; (19)Flash Point: 585.215 °C; (20)Enthalpy of Vaporization: 159.995 kJ/mol; (21)Boiling Point: 1044.041 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccccc1CCCCCCCCC)(O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccccc2CCCCCCCCC
(2)Std. InChI: InChI=1S/C66H119O22P/c1-3-5-7-9-11-13-15-21-63-23-17-19-25-65(63)85-59-55-81-51-47-77-43-39-73-35-31-69-27-29-71-33-37-75-41-45-79-49-53-83-57-61-87-89(67,68)88-62-58-84-54-50-80-46-42-76-38-34-72-30-28-70-32-36-74-40-44-78-48-52-82-56-60-86-66-26-20-18-24-64(66)22-16-14-12-10-8-6-4-2/h17-20,23-26H,3-16,21-22,27-62H2,1-2H3,(H,67,68)
(3)Std. InChIKey: BNRFIASCHNQOIV-UHFFFAOYSA-N