|
FW:
|
328.387
|
|
MF:
|
C13H20N4O4S
|
|
Refractive_Index:
|
1.622
|
|
Vapor_Pressure:
|
0.0±1.7 mmHg at 25°C
|
|
Bolling_Point:
|
591.3±60.0 °C at 760 mmHg
|
|
Exact_Mass:
|
328.120514
|
|
PSA:
|
153.75000
|
|
Computational_Chemistry:
|
['1 . XlogP 0 ', '2 . Hydrogen Bond Donor Count 4 ', '3 . Hydrogen Bond Acceptor Count 8 ', '4 . Rotatable Bond Count 8 ', '5 . Isotope Atom Count 2 ', '6 . TPSA 148 ', '7 . Heavy Atom Count 22 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 489 ', '10 . Isotope Atom Count 0 ', '11 . Defined Atom Stereocenter Count 0 ', '12 . Undefined Atom Stereocenter Count 1 ', '13 . Defined Bond Stereocenter Count 0 ', '14 . Undefined Bond Stereocenter Count 0 ', '15 . Covalently-Bonded Unit Count 1']
|
|
Molecular_Structure:
|
['1 . Molar refractive index 8108 ', '2 . Molar volume （m3/mol）2397 ', '3 . Parachor （902K）6472 ', '4 . Surface tension : 530 ', '5 . Dielectric constant 无可用 ', '6 偶极距（10 -24cm 3）无可用 ', '7 . Polarizability 3214']
|
|
LogP:
|
0.81
|
|
Melting_Point:
|
81-103ºC
|
|
Flash_Point:
|
311.4±32.9 °C
|
|
Density:
|
1.4±0.1 g/cm3
|
|
More_Info:
|
['1 . Appearance Unknow ', '2 . Density（g/cm3,25℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）Unknow ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,05mmHg）Unknow ', '7 . Refractive index(°)Unknow ', '8 . Flash point（ºF）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（mmHg,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 Unknow']
|
