Wen

class lib.newComponent.wen.Wen(**kwargs)[source]

Bases: GroupContribution

Group contribution for definition of unknown component using the Wen-Qiang procedure (2001). 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

M: float, optional

Molecular weight, [-]

Tbfloat, optional

Normal boiling temperature, [K]

SG: float, optional

Specific gravity, [-]

Methods

calculo()

Calculation procedure

Notes

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

Examples

Example 1 in [1], Tc of n-Butylaniline The last group containing a carbon-adjacent atom pair has a typo, must be =C<[r]/>N-

>>> cmp = Wen(Tb=513.9, group=[1, 11, 18, 87, 96, 99, 135],
... contribution=[1, 5, 1, 10, 2, 1, 1])
>>> "%0.3f" % cmp.Tc
'721.275'
>>> cmp.formula
'C10H15N'

Example 2 in [1], Pc of Benzoic acid

>>> cmp = Wen(group=[87, 93, 96, 114], contribution=[10, 1, 1, 1])
>>> "%0.3f" % cmp.Pc.MPa
'4.547'

Example 3 in [1], Vc of chloropentafluorobenzene

>>> cmp = Wen(group=[96, 101, 102], contribution=[12, 5, 1])
>>> "%0.1f" % (cmp.Vc.ccg*cmp.M)
'374.6'
>>> cmp.formula
'C6F5Cl'
FirstOrder = 127
SecondOrder = 140
calculo()[source]

Calculation procedure

_group()[source]

Specific procedure to calculate the molecular weight of compound from group contribution

References