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Refractive_Index:
|
1.741
|
|
Vapor_Pressure:
|
0.0±2.6 mmHg at 25°C
|
|
Flash_Point:
|
268.0±26.4 °C
|
|
LogP:
|
1.86
|
|
Bolling_Point:
|
752.6±60.0 °C at 760 mmHg
|
|
PSA:
|
167.91000
|
|
Molecular_Structure:
|
['1. Molar refractive index 10246 ', '2. Molar volume 2539 ', '3. Parachor （902K）8025 ', '4. Surface tension 997 ', '5. Dielectric constant N/A ', '6. Polarizability 4061 ', '7. Single isotope mass 418126382 Da ', '8. Nominal mass 418 Da ', '9. Average mass 418394 Da']
|
|
Computational_Chemistry:
|
['1 . XlogP -01 ', '2 . Hydrogen Bond Donor Count 7 ', '3 . Hydrogen Bond Acceptor Count 9 ', '4 . Rotatable Bond Count 3 ', '5 . Isotope Atom Count 89 ', '6 . TPSA 168 ', '7 . Heavy Atom Count 30 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 630 ', '10 . Isotope Atom Count 0 ', '11 . Defined Atom Stereocenter Count 5 ', '12 . Undefined Atom Stereocenter Count 1 ', '13 . Defined Bond Stereocenter Count 0 ', '14 . Undefined Bond Stereocenter Count 0 ', '15 . Covalently-Bonded Unit Count 1']
|
|
Melting_Point:
|
148-149ºC
|
|
MF:
|
C21H22O9
|
|
Exact_Mass:
|
418.126373
|
|
FW:
|
418.394
|
|
Density:
|
1.6±0.1 g/cm3
|
|
More_Info:
|
['1 . Appearance Unknow。 ', '2 . Density（g/mL,25/4℃） Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）Unknow ', '5 . Boiling point（ºC,Atmospheric pressure）753 ', '6 . Boiling point（ºC,52kPa） Unknow ', '7 . Refractive index Unknow ', '8 . Flash point（ºC） 268 ', '9 . Specific rotation（º） Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC） Unknow ', '11 . Vapor pressure（kPa,25ºC） 85E-24 ', '12 . Saturated vapor pressure（kPa,60ºC） Unknow ', '13 . Combustion heat（KJ/mol）Unknow ', '14 . Critical temperature（ºC） Unknow ', '15 . Critical pressure（KPa） Unknow ', '16 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V） Unknow ', '19 . Solubility Insoluble in Water 。']
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