MarreroGani

class lib.newComponent.marrerogani.MarreroGani(**kwargs)[source]

Bases: GroupContribution

Group contribution for definition of unknown component using the Marrero-Gani procedure (2001). This method is fairly complete, can calculate critical properties, boiling and melting temperature, enthalpy and gibbs free energy of formation, vaporization and melting heat.

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, optional

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

Notes

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

Examples

Example 1 from [1], Tb of N-phenyl-1,4-benzenodiamine

>>> c1 = MarreroGani(group=[61, 62, 17, 14], contribution=[1, 1, 1, 9])
>>> c2 = MarreroGani(group=[61, 62, 17, 14, 287],
... contribution=[1, 1, 1, 9, 1])
>>> c3 = MarreroGani(group=[61, 62, 17, 14, 287, 346],
... contribution=[1, 1, 1, 9, 1, 1])
>>> "%0.2f %0.2f %0.2f" % (c1.Tb, c2.Tb, c3.Tb)
'614.62 616.03 623.94'

Example 2 from [1], Tb of pyrene

>>> c1 = MarreroGani(group=[15, 14], contribution=[6, 10])
>>> c3 = MarreroGani(group=[15, 14, 361, 365], contribution=[6, 10, 2, 2])
>>> "%0.2f %0.2f" % (c1.Tb, c3.Tb)
'652.43 673.96'

Example 3 from [1], Tb of 4-aminobutanol

>>> c1 = MarreroGani(group=[28, 53, 1], contribution=[1, 1, 3])
>>> c3 = MarreroGani(group=[28, 53, 1, 306], contribution=[1, 1, 3, 1])
>>> "%0.2f %0.2f" % (c1.Tb, c3.Tb)
'448.64 478.42'

Example 4 from [1], Tm of 3,3’-methylenebis-4-hydroxycoumarin

>>> c1 = MarreroGani(group=[28, 16, 14, 172, 179, 178, 1],
... contribution=[2, 4, 8, 2, 2, 2, 1])
>>> c3 = MarreroGani(contribution=[2, 4, 8, 2, 2, 2, 1, 2, 2, 2, 1],
... group=[28, 16, 14, 172, 179, 178, 1, 354, 317, 353, 330])
>>> "%0.2f %0.2f" % (c1.Tf, c3.Tf)
'475.46 552.34'

Example 5 from [1], Tm of flutemazepan The third order example has a undocumented contribution, using value from AROMFUSED[2]s2 contribution

>>> c1 = MarreroGani(
... group=[28, 122, 123, 0, 17, 16, 14, 168, 179, 175, 177],
... contribution=[1, 1, 1, 1, 1, 2, 7, 1, 1, 1, 1])
>>> c2 = MarreroGani(
... group=[28, 122, 123, 0, 17, 16, 14, 168, 179, 175, 177, 285, 283, 265],
... contribution=[1, 1, 1, 1, 1, 2, 7, 1, 1, 1, 1, 1, 1, 1])
>>> c3 = MarreroGani(
... group=[28, 122, 123, 0, 17, 16, 14, 168, 179, 175, 177, 285, 283, 265,
... 356, 345, 347, 349],
... contribution=[1, 1, 1, 1, 1, 2, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1])
>>> "%0.2f %0.2f %0.2f" % (c1.Tf, c2.Tf, c3.Tf)
'469.19 473.37 419.63'

Example 6 from [1], Tm of 1,9-nonadiol

>>> c1 = MarreroGani(group=[28, 1], contribution=[2, 9])
>>> c3 = MarreroGani(group=[28, 1, 307], contribution=[2, 9, 1])
>>> "%0.2f %0.2f" % (c1.Tf, c3.Tf)
'303.66 315.70'
FirstOrder = 182
SecondOrder = 304
ThirdOrder = 370
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