pyCRS.PropPred¶

An interface to the PropPred program for the prediction of physical properties.

pyCRS.PropPred.units¶

a dictionary which maps property names to strings representing the units

Type: dict

pyCRS.PropPred.available_properties¶

a list of the property names available in PropPrediction

Type: list

pyCRS.PropPred.estimate(molecule: pyCRS_internal.Molecule, properties: Union[str, List[str]] = 'all', temperatures: List[float] = [298.1499938964844], show_errors: bool = False) → None¶

Estimates one or more properties with PropPrediction. The results are written to the pyCRS.Molecule object provided to the function.

Parameters

molecule (pyCRS.Molecule) – A pyCRS.Molecule object
properties (str or list(str)) – a string naming a property for calculating a single property value or a list of strings naming all the desired properties to calculate
temperatures (list(float)) – a list of temperature values with which to calculate the temperature-dependent properties
show_errors (bool) – indicate whether errors should be shown in std out

Example

import pyCRS
mol = pyCRS.Input.read_smiles("c1ccccc1(OCC)")
# estimate all properties by default
pyCRS.PropPred.estimate(mol, temperatures=[290,295,300,305])

for prop, value in mol.properties.items():
    unit = pyCRS.PropPred.units[prop]
    print(f'{prop:<20s}: {value:.3f} {unit}')

for prop, value in mol.properties_tdep.items():
    print(f'{prop:<20s}:')
    unit = pyCRS.PropPred.units[prop]
    propunit = f'{prop} ({unit})'
    print("T (K)".rjust(30)+f'{propunit:>30s}')
    for t,v in value:
        print(f'{t:>30.3f}{v:>30.8g}')

boilingpoint        : 432.028 K
criticalpressure    : 34.205 bar
criticaltemp        : 569.012 K
criticalvol         : 0.376 L/mol
density             : 0.958 kg/L (298.15 K)
dielectricconstant  : -3.824
entropygas          : 366.424 J/(mol K)
flashpoint          : 319.734 K
gidealgas           : 29.448 kJ/mol
hcombust            : -4173.723 kJ/mol
hformstd            : -165.241 kJ/mol
hfusion             : 10.622 kJ/mol
hidealgas           : -115.682 kJ/mol
hsublimation        : 66.720 kJ/mol
meltingpoint        : 202.182 K
molarvol            : 0.127 L/mol
parachor            : 305.809
solubilityparam     : 9.356 √(cal/cm^3)
synacc              : 1.042
tpt                 : 201.439 K
vdwarea             : 161.566 Å²
vdwvol              : 122.256 Å³
liquidviscosity     :
                         T (K)        liquidviscosity (Pa-s)
                       290.000                  0.0014622948
                       295.000                  0.0013171559
                       300.000                  0.0011921719
                       305.000                  0.0010839762
vaporpressure       :
                         T (K)           vaporpressure (bar)
                       290.000                  0.0010699197
                       295.000                  0.0015221786
                       300.000                  0.0021369822
                       305.000                  0.0029624981