lib.newComponent._base module

lib.newComponent._base.translate(context: str, sourceText: str, disambiguation: str = None, n: int = -1) → str

class lib.newComponent._base.newComponente

Bases: object

Base class with general new component definition, interaction with database

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
export2Component()	Return the new component data as a list to add to database

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

export2Component()

Return the new component data as a list to add to database

class lib.newComponent._base.GroupContribution(**kwargs)

Bases: newComponente

Base class for group contribution methods

Attributes:

mul

Methods

EmpiricFormula()	Calculate the empiric formulae of compound from group contribution
__call__(**kwargs)	Callable instance support
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

clear

status = 0

_bool = False

msg = ''

FirstOrder = 0

SecondOrder = 0

ThirdOrder = 0

cp = []

Tb = 0

Tf = 0

Hf = 0

Gf = 0

mul = None

Hm = 0

__init__(**kwargs)

Constructor with kwargs of derived class

kwargs = {'M': 0.0, 'SG': 0.0, 'Tb': 0.0, 'contribution': [], 'group': [], 'name': ''}

isCalculable()

Procedure to define the status of input parameter

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

clear()

_atoms()

Procedure to calculate the atom number of atoms in molecule

_atomX(x)

Calculate the atom count of element X of the molecule

_M()

Procedure to calculate the molecular weight

_group()

From group contribution desglose the chemical composition

_Tb()

Calculate boiling temperature

_SG()

_cp()

Default method to calculate the temperature dependence of ideal specific heat for method don’t define this property

_Vc()

Método de cálculo del volumen crítico

_Calor_vaporizacion()

Método de cálculo del calor de vaporización, ref. chemcad pag 60

_Rackett()

ref 64

_VLiq()

_SolubilityParameter()

Calculation procedure for solubility parameter when the compound has no defined value for that using the definition equation:

\[\delta=\sqrt{\Delta H_{v}-\frac{RT}{M}}\rho\]

Referenced in API databook Table 8B1.7 comment pag 812

static _atomicComposition(group)

Calculate of atomic composition

EmpiricFormula()

Calculate the empiric formulae of compound from group contribution

lib.newComponent._base.cpLS_Hurst(group)

Calculate liquid and solid heat capacities using the Hurst-Harrison

method

Parameters:

groupdict

Atomic composition of component

Returns:

cpLfloat

Liquid heat capacity, []

cpSfloat

Soid heat capacity, []

References

[1]_ Hurst, J.E., Harrison, B.K.; Estimation of Liquid and Solid Heat Capacities Using a Modified Kopp’s Rule. Chem. Eng. Comm. 112 (1992) 21-30

Examples

Example in [20]_, GdF3

>>> "%0.1f" % cpLS_Hurst(group=[{"Gd": 1, "F": 3}])[0]
'105.1'