chemlib

A pure Python package that supports a variety of functions pertaining to the vast field of chemistry.

Installation

Use the Python Package Installer (PyPI):

$ pip install -U chemlib

Features

• Properties of all Elements
• Compounds
  • Formula
  • Molar Mass
  • Percentage Composition by Mass
  • Stoichiometric Amounts
  • Oxidation States/Numbers
• Empirical Formulae
  • Empirical Formula by Percentage Composition
  • Combustion Analysis of Hydrocarbons
• Aqueous Solutions
  • Solute
  • Molarity (mol/L)
  • Stoichiometric Amounts
  • Dilutions
• Chemical Reactions
  • Formula
  • Balancing the Equation
  • Combustion Reactions
  • Stoichiometric Amounts
  • Limiting Reagent
• Electrochemistry
  • Galvanic (Voltaic) Cells
    • Anode, Cathode, Cell Potential, Diagram
  • Electrolysis
• Quantum Mechanics
  • Electromagnetic Waves
    • Frequency, Wavelength, Energy per photon
  • Energy in nth Hydrogen Orbital
  • Rydberg Equation

Galvanic Cell Diagrams

Elements

>>> from chemlib import Element

>>> boron = Element('B')   #Declare Element from its symbol

>>> boron.properties
{'AtomicNumber': 5.0, 'Element': 'Boron', 'Symbol': 'B', 'AtomicMass': 10.811, 'Neutrons': 6.0, 'Protons': 5.0, 'Electrons': 5.0, 'Period': 2.0, 'Group': 13.0, 'Phase': 'solid', 'Radioactive': False, 'Natural': True, 'Metal': False, 'Nonmetal': False, 'Metalloid': True, 'Type': 'Metalloid', 'AtomicRadius': '1.2', 'Electronegativity': 2.04, 'FirstIonization': '8.298', 'Density': '2.34', 'MeltingPoint': '2573.15', 'BoilingPoint': '4200', 'Isotopes': 6.0, 'Discoverer': 'Gay-Lussac', 'Year': '1808', 'SpecificHeat': '1.026', 'Shells': 2.0, 'Valence': 3.0, 'Config': '[He] 2s2 2p1', 'MassNumber': 11.0}

>>> boron.AtomicMass
10.811

Compounds

>>> from chemlib import Compound

>>> nitric_acid = Compound("HNO3")

>>> nitric_acid.occurences
{'H': 1, 'N': 1, 'O': 3}

>>> nitric_acid.molar_mass()
63.01

>>> nitric_acid.percentage_by_mass('O')  #Get percentage composition by mass of a constituent element of choice
76.174

Stoichiometric conversions with compounds

Accepted inputs: grams, moles, and molecules

>>> from chemlib import Compound

>>> water = Compound('H2O')

>>> water.formula
'H₂O₁'

>>> water.get_amounts(grams = 2)
{'Compound': 'H₂O₁', 'Grams': 2, 'Moles': 0.111, 'Molecules': 6.685e+22}

>>> water.get_amounts(moles = 1)
{'Compound': 'H₂O₁', 'Grams': 18.01, 'Moles': 1, 'Molecules': 6.02e+23}

>>> water.get_amounts(molecules = 1.0e+24)
{'Compound': 'H₂O₁', 'Grams': 29.917, 'Moles': 1.6611, 'Molecules': 1e+24}

Balancing Chemical Reactions

>>> from chemlib import Compound, Reaction

>>> H2 = Compound('H2')
>>> O2 = Compound('O2')
>>> H2O = Compound('H2O')
>>> r = Reaction(reactants = [H2, O2], products = [H2O])

>>> r.formula
'1H₂ + 1O₂ --> 1H₂O₁'

>>> r.is_balanced
False

>>> r.balance()

>>> r.formula
'2H₂ + 1O₂ --> 2H₂O₁'

>>> r.is_balanced
True

Citing

If you use chemlib in your scientific work, please consider citing:

| H. R. Ambethkar, chemlib - A Python chemistry library , 2020-- . Available at: https://github.com/harirakul/chemlib.

The reference in the BibLaTeX format:

@software{chemlib2020,
   author = {Ambethkar, Hari},
   title = {{chemlib} -- A Python chemistry library},
   url = {https://github.com/harirakul/chemlib},
   version = {2.1.9},
   date = {2020--},
}