Joback Fragmentation Result

JobackFragmentationResult module.

class JobackFragmentationResult(molecule: Mol, subgroups: dict, subgroups_atoms_indexes: dict, properties_contributions: DataFrame, normal_boiling_point: float = None)[source]

Bases: FragmentationResult

Joback group contribution properties estimator.

The class recieves either the Joback and Reid model’s [10, 11] groups, name or smiles of a molecule and estimates the its properties.

Parameters:

molecule (Chem.rdchem.Mol) – RDKit molecule object.
subgroups (dict) – Dictionary of subgroups.
subgroups_atoms_indexes (dict) – Dictionary of subgroups atoms indexes.
properties_contributions (pd.DataFrame) – DataFrame with Joback’s properties contributions.
normal_boiling_point (float, optional) – User provided experimental normal boiling point [K].

subgroups

Joback functional groups of the molecule.

Type:: dict

experimental_boiling_temperature

User provided experimental normal boiling point [K].

Type:: pint.Quantity

critical_temperature

Joback estimated critical temperature [K].

Type:: pint.Quantity

critical_pressure

Joback estimated critical pressure [bar].

Type:: pint.Quantity

critical_volume

Joback estimated critical volume [cm³/mol].

Type:: pint.Quantity

normal_boiling_point

Joback estimated normal boiling point [K].

Type:: pint.Quantity

fusion_temperature

Joback estimated fusion temperature [K].

Type:: pint.Quantity

ig_formation_formation

Joback estimated enthalpy of formation ideal gas at 298 K [kJ/mol].

Type:: pint.Quantity

ig_gibbs_formation

Joback estimated Gibbs energy of formation ideal gas at 298 K [K].

Type:: pint.Quantity

heat_capacity_ideal_gas_params

Joback estimated Reid’s ideal gas heat capacity equation parameters [J/mol/K].

Type:: dict

fusion_enthalpy

Joback estimated fusion enthalpy [kJ/mol].

Type:: pint.Quantity

vaporization_enthalpy

Joback estimated vaporization enthalpy at the normal boiling point [kJ/mol].

Type:: pint.Quantity

sum_na

Joback n_A contribution to liquid viscosity [Pa s].

Type:: float

sum_nb

Joback n_B contribution to liquid viscosity [Pa s].

Type:: float

molecular_weight

Molecular weight from Joback’s subgroups [g/mol].

Type:: pint.Quantity

acentric_factor

Acentric factor from Lee and Kesler’s equation [10].

Type:: pint.Quantity

vapor_pressure_params

Vapor pressure G and k parameters for the Riedel-Plank-Miller equation [bar] [10].

Type:: dict

heat_capacity_ideal_gas(temperature: float | ndarray) → Quantity[source]

Calculate the ideal gas heat capacity [J/mol/K].

Uses the Joback estimated Reid’s ideal gas heat capacity equation parameters [J/mol/K].

Parameters:: temperature (Union[float, np.ndarray]) – Temperature [K]
Returns:: Ideal gas heat capacity [J/mol/K].
Return type:: Union[float, np.ndarray]

heat_capacity_liquid(temperature: float | ndarray) → Quantity[source]

Calculate the liquid heat capacity [J/mol/K].

Uses the Rowlinson-Bondi [10] equation with the Joback estimated properties.

Parameters:: temperature (Union[float, np.ndarray]) – Temperature [K]
Returns:: Ideal gas heat capacity [J/mol/K].
Return type:: Union[float, np.ndarray]

viscosity_liquid(temperature: float | ndarray) → Quantity[source]

Calculate the Joback estimated liquid viscosity [Pa s].

Parameters:: temperature (Union[float, np.ndarray]) – Temperature [K]
Returns:: Liquid viscosity [Pa s].
Return type:: Union[float, np.ndarray]

vapor_pressure(temperature: float | ndarray) → Quantity[source]

Calculate the vapor pressure [bar].

Uses the Riedel-Plank-Miller [10] equation with the Joback estimated properties.

Parameters:: temperature (Union[float, np.ndarray]) – Temperature [K]
Returns:: Vapor pressure [bar]
Return type:: Union[float, np.ndarray]