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Molecular_Structure:
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['1. Molar refractive index 365 ', '2. Molar volume 9944 ', '3. Parachor （902K）27617 ', '4. Surface tension 594 ', '5. Dielectric constant N/A ', '6. Polarizability 1447 ', '7. Single isotope mass 142174894 Da ', '8. Nominal mass 1421 Da ', '9. Average mass 14226933 Da']
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Flash_Point:
|
1015.5±34.3 °C
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|
Refractive_Index:
|
1.655
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|
FW:
|
1422.693
|
|
Density:
|
1.4±0.1 g/cm3
|
|
Bolling_Point:
|
1755.5±65.0 °C at 760 mmHg
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|
Melting_Point:
|
221-225°C
|
|
Computational_Chemistry:
|
['1 . Hydrogen Bond Donor Count 16 ', '2 . Hydrogen Bond Acceptor Count 21 ', '3 . Rotatable Bond Count 31 ', '4 . Isotope Atom Count 1001 ', '5 . TPSA 527 ', '6 . Heavy Atom Count 101 ', '7 . Topological Polar Surface Area 0 ', '8 . Complexity 2950 ', '9 . Isotope Atom Count 0 ', '10 . Defined Atom Stereocenter Count 0 ', '11 . Undefined Atom Stereocenter Count 16 ', '12 . Defined Bond Stereocenter Count 0 ', '13 . Undefined Bond Stereocenter Count 0 ', '14 . Covalently-Bonded Unit Count 2']
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|
LogP:
|
-2.21
|
|
Water_Solubility:
|
可溶
|
|
PSA:
|
556.17000
|
|
MF:
|
C66H103N17O16S
|
|
More_Info:
|
['1 . Appearance 灰White to 浅Yellow 粉末。无臭。味极苦。有吸湿性 ', '2 . Density（g/mL,25/4℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）221-225 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,52kPa）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºC）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,25ºC）Unknow ', '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 易Soluble in Water ，Soluble in Ethanol 甲醇and 冰乙酸，几乎Insoluble in 丙酮氯仿and Ethyl ether 。在酸性溶液中稳定，在pH9以上的碱性溶液中不稳定。']
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|
Vapor_Pressure:
|
0.0±0.3 mmHg at 25°C
|
|
Exact_Mass:
|
1421.748901
|
