Li

class lib.newComponent.li.Li(**kwargs)[source]

Bases: GroupContribution

Group contribution for definition of unknown component using the Li-Xia-Xiang procedure (2016). This method is able to calculate the critical properties.

The resulting instance has all the necessary properties to use in PFD as a predefined compound, using general properties for calculation of other mandatory properties don’t defined by the method.

Parameters:
grouparray

List with group index

contributionfloat

List with group count ocurrences

Tbfloat

Normal boiling temperature, [K]

Mfloat, optional

Molecular weight, [-]

SGfloat, optional

Specific gravity, [-]

Methods

calculo()

Calculate procedure with common functionality and define the properties don't defined by the method The child class must implement the specific calculate procedure and call this method it is necessary to finish definition

isCalculable()

Procedure to define the status of input parameter

Notes

M and SG are optional input, anyway know them improve the estimation

Examples

Example A.1 in [1], critical temperature of hexanal

>>> cmp = Li(Tb=401.45, group=[0, 1, 2, 10, 14, 17],
... contribution=[6, 12, 1, 5, 1, 12])
>>> "%0.2f" % cmp.Tc
'588.90'
>>> cmp.formula
'C6H12O'

Example A.2 in [1], critical temperature of chlorotrimethylsilane

>>> cmp = Li(Tb=330.75, group=[0, 1, 6, 9, 24, 25, 17],
... contribution=[3, 9, 1, 1, 3, 1, 9])
>>> "%0.2f" % cmp.Tc
'497.69'

Example A.3 in [1], critical pressure of n-propyl formate

>>> cmp = Li(Tb=353.97, group=[0, 1, 2, 10, 14, 17, 13],
... contribution=[4, 8, 2, 2, 1, 8, 2])
>>> "%0.3f" % cmp.Pc.MPa
'4.033'

Example A.4 in [1], critical volume of acetic acid The paper has a bug, the calculated value is erroneous

>>> cmp = Li(Tb=351.44, group=[0, 1, 2, 10, 14, 17, 16],
... contribution=[2, 4, 2, 1, 1, 3, 1])
>>> "%0.2f" % (cmp.Vc.ccg*cmp.M)
'180.65'
FirstOrder = 10
SecondOrder = 43
isCalculable()[source]

Procedure to define the status of input parameter

calculo()[source]

Calculate procedure with common functionality and define the properties don’t defined by the method The child class must implement the specific calculate procedure and call this method it is necessary to finish definition

References