=========
Chemicals
=========
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.. contents::
Key Features & Capabilities
---------------------------
The chemicals library features an extensive compilation of pure component
chemical data that can serve engineers, scientists, technicians, and anyone
working with chemicals. The chemicals library facilitates the retrieval and
calculation of:
- Chemical constants including formula, molecular weight, normal boiling and
melting points, triple point, heat of formation, absolute entropy of
formation, heat of fusion, similarity variable, dipole moment, acentric
factor, etc.
- Assorted information of safety and toxicity of chemicals.
- Methods (and their respective coefficients) for the calculation of temperature
and pressure dependent chemical properties including vapor pressure,
heat capacity, molar volume, thermal conductivity, surface tension, dynamic
viscosity, heat of vaporization, relative permittivity, etc.
- Methods to solve thermodynamic phase equilibrium, including flash routines,
vapor-liquid equilibrium constant correlations, and both numerical and
analytical solutions for the Rachford Rice and Li-Johns-Ahmadi equations.
Rashford Rice solutions for systems of 3 or more phases are also available.
Data for over 20,000 chemicals are made available as local databanks in this
library. All databanks are loaded on-demand, saving loading time and RAM. For
example, if only data on the normal boiling point is required, the chemicals
library will only load normal boiling point datasets. This on-demand loading
feature makes the chemicals library an attractive dependence for software
modeling chemical processes. In fact, `The Biorefinery Simulation and Techno-Economic
Analysis Modules (BioSTEAM) <https://biosteam.readthedocs.io/en/latest/>`_
is reliant on the chemicals library for the simulation of unit operations.
The chemicals library also supports integration with
`Numba <https://numba.pydata.org/>`_, a powerful accelerator that works
well with NumPy; `Pint <https://pint.readthedocs.io/en/stable/>`_ Quantity
objects to keep track of units of measure; and
NumPy `vectorized <https://numpy.org/doc/stable/reference/generated/numpy.vectorize.html>`_
functions.
If you need to know something about a chemical, give chemicals a try.
Installation
------------
Get the latest version of chemicals from
https://pypi.python.org/pypi/chemicals/
If you have an installation of Python with pip, simple install it with:
$ pip install chemicals
If you are using `conda <https://docs.conda.io/en/latest/>`_, you can install
chemicals from conda-forge channel:
$ conda install -c conda-forge chemicals
To get the git version, run:
$ git clone git://github.com/CalebBell/chemicals.git
Documentation
-------------
chemicals's documentation is available on the web:
http://chemicals.readthedocs.io/
Getting Started
---------------
The library is designed around SI units. The retrieval of constant
chemical properties is done by CASRN:
.. code-block:: python
>>> from chemicals import CAS_from_any, MW, Tb, Tm, Tc, Pc, Vc, Hfus, Hfs, Hfl, Hfg, S0s, S0l, S0g
>>> # Search for CASRN by a common name or a unique identifier such as the IchI key
>>> CAS_water = CAS_from_any('Water')
>>> MW(CAS_water) # Molecular weight [g/mol]
18.01528
>>> Tb(CAS_water) # Normal boiling point [K]
373.124
>>> Tm(CAS_water) # Melting point [K]
273.15
>>> Tc(CAS_water) # Critical temperature [K]
647.096
>>> Pc(CAS_water) # Critical pressure [Pa]
22064000.0
>>> Vc(CAS_water) # Critical volume [m^3/mol]
5.59480372671e-05
>>> Hfus(CAS_water) # Heat of fusion [J/mol]
6010.0
>>> Hfs('101-81-5') # Solid heat of formation of Diphenylmethane, [J/mol]
71500.0
>>> Hfl(CAS_water) # Liquid heat of formation [J/mol]
-285825.0
>>> Hfg(CAS_water) # Gas heat of formation [J/mol]
-241822.0
>>> S0s('101-81-5') # Absolute solid enthalpy of formation of Diphenylmethane [J/mol/K]
239.3
>>> S0l(CAS_water) # Absolute liquid enthalpy of formation [J/mol/K]
70.0
>>> S0g(CAS_water) # Absolute gas enthalpy of formation [J/mol/K]
188.8
Such "lookup functions" search through many databanks until the value for the
given CASRN is found. When no value is available, None is returned. Note that chemicals
is not a project to exhaustively obtain recommended property values for all properties
and chemicals; it is a collection of cited and openly published data and equations.
You can optionally pass a "method" to select which from databank to retrieve data:
.. code-block:: python
>>> Tb(CAS_water, method='YAWS')
373.15
To view all available methods for a given chemical, just use the functions with
"_methods" tagged at the end of the name:
.. code-block:: python
>>> from chemicals import Tb_methods
>>> Tb_methods(CAS_water)
['HEOS', 'CRC_INORG', 'COMMON_CHEMISTRY', 'WEBBOOK', 'YAWS', 'WIKIDATA']
The databanks can also be accessed through their respective module:
>>> from chemicals.critical import critical_data_Yaws
>>> critical_data_Yaws # doctest: +SKIP
Chemical Tc Pc Vc omega Zc
CASRN
100-00-5 p-chloronitrobenzene 751.00 3980000.0 0.000432 0.491 0.275355
100-01-6 p-nitroaniline 851.00 4420000.0 0.000406 0.782 0.253621
100-10-7 p-dimethylaminobenzaldehyde 832.00 3070000.0 0.000471 0.527 0.209027
100-18-5 p-diisopropylbenzene 689.00 2450000.0 0.000598 0.390 0.255749
100-21-0 terephthalic acid 1113.00 3950000.0 0.000424 1.059 0.180981
... ... ... ... ... ... ...
99814-65-0 1-pentadeceN-3-ol 713.00 1500000.0 0.000850 NaN 0.215149
999-21-3 diallyl maleate 693.00 2330000.0 0.000606 0.789 0.245054
999-52-0 3-chloroheptane 621.08 2693000.0 0.000476 0.418 0.248495
999-78-0 4,4-dimethyl-2-pentyne 552.81 3416000.0 0.000378 0.191 0.281303
999-97-3 hexamethyldisilazane 544.00 1920000.0 0.000613 0.510 0.260213
[7549 rows x 6 columns]
An extensive set of functions for calculating all sorts of chemical properties
are available along with their respective coefficients for a wide range of chemicals:
>>> from chemicals import Antoine
>>> from chemicals.vapor_pressure import Psat_data_AntoinePoling
>>> antoine_coefficients = Psat_data_AntoinePoling.loc[CAS_water] # For calculating saturated vapor pressure
>>> antoine_coefficients # doctest: +SKIP
Chemical water
A 10.1
B 1.69e+03
C -43
Tmin 273
Tmax 473
Name: 7732-18-5, dtype: object
>>> A, B, C = antoine_coefficients['A'], antoine_coefficients['B'], antoine_coefficients['C']
>>> T = 373.15 # Temperature [K]
>>> Antoine(T, A, B, C) # Vapor pressure [Pa]
101047.2535
To use JIT compiled functions, import the `numba` module:
>>> from chemicals import numba # doctest: +SKIP
>>> numba.Antoine(T, A, B, C) # doctest: +SKIP
101047.2535
To use Quantity objects, import the `units` module:
>>> from chemicals import units
>>> from chemicals.units import u
>>> units.Antoine(T * u.K, A, B * u.K, C * u.K)
<Quantity(101047.254, 'pascal')>
To use vectorized functions, import the `vectorized` module:
>>> from chemicals import vectorized
>>> vectorized.Antoine([300, 350], A, B, C)
array([ 3546.98, 41603.98 ])
Roadmap
-------
The authors' main development item is to provide the latest methods
for the calculation of chemical properties (both thermodynamic and transport)
and extending the local databank.
Latest source code
------------------
The latest development version of chemicals's sources can be obtained at
https://github.com/CalebBell/chemicals
Bug reports
-----------
To report bugs, please use the chemicals's Bug Tracker at:
https://github.com/CalebBell/chemicals/issues
License information
-------------------
See ``LICENSE.txt`` for information on the terms & conditions for usage
of this software, and a DISCLAIMER OF ALL WARRANTIES.
Although not required by the chemicals license, if it is convenient for you,
please cite chemicals if used in your work. Please also consider contributing
any changes you make back, and benefit the community.
Citation
--------
To cite chemicals in publications use:
Caleb Bell, Yoel Rene Cortes-Pena, and Contributors (2016-2023). Chemicals: Chemical properties component of Chemical Engineering Design Library (ChEDL)
https://github.com/CalebBell/chemicals.
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"description": "=========\nChemicals\n=========\n\n.. image:: http://img.shields.io/pypi/v/chemicals.svg?style=flat\n :target: https://pypi.python.org/pypi/chemicals\n :alt: Version_status\n.. image:: http://img.shields.io/badge/docs-latest-brightgreen.svg?style=flat\n :target: https://chemicals.readthedocs.io/\n :alt: Documentation\n.. image:: https://github.com/CalebBell/chemicals/workflows/Build/badge.svg\n :target: https://github.com/CalebBell/chemicals/actions\n :alt: Build_status\n.. image:: http://img.shields.io/badge/license-MIT-blue.svg?style=flat\n :target: https://github.com/CalebBell/chemicals/blob/master/LICENSE.txt\n :alt: license\n.. image:: https://img.shields.io/coveralls/CalebBell/chemicals.svg\n :target: https://coveralls.io/github/CalebBell/chemicals\n :alt: Coverage\n.. image:: https://img.shields.io/pypi/pyversions/chemicals.svg\n :target: https://pypi.python.org/pypi/chemicals\n :alt: Supported_versions\n.. image:: https://badges.gitter.im/CalebBell/chemicals.svg\n :alt: Join the chat at https://gitter.im/CalebBell/chemicals\n :target: https://gitter.im/CalebBell/chemicals\n.. image:: https://zenodo.org/badge/264697738.svg\n :alt: Zenodo\n :target: https://zenodo.org/badge/latestdoi/264697738\n\n.. contents::\n\nKey Features & Capabilities\n---------------------------\n\nThe chemicals library features an extensive compilation of pure component \nchemical data that can serve engineers, scientists, technicians, and anyone \nworking with chemicals. The chemicals library facilitates the retrieval and \ncalculation of:\n\n- Chemical constants including formula, molecular weight, normal boiling and \n melting points, triple point, heat of formation, absolute entropy of \n formation, heat of fusion, similarity variable, dipole moment, acentric \n factor, etc.\n \n- Assorted information of safety and toxicity of chemicals.\n\n- Methods (and their respective coefficients) for the calculation of temperature\n and pressure dependent chemical properties including vapor pressure, \n heat capacity, molar volume, thermal conductivity, surface tension, dynamic \n viscosity, heat of vaporization, relative permittivity, etc.\n \n- Methods to solve thermodynamic phase equilibrium, including flash routines, \n vapor-liquid equilibrium constant correlations, and both numerical and \n analytical solutions for the Rachford Rice and Li-Johns-Ahmadi equations. \n Rashford Rice solutions for systems of 3 or more phases are also available.\n\nData for over 20,000 chemicals are made available as local databanks in this \nlibrary. All databanks are loaded on-demand, saving loading time and RAM. For\nexample, if only data on the normal boiling point is required, the chemicals \nlibrary will only load normal boiling point datasets. This on-demand loading \nfeature makes the chemicals library an attractive dependence for software\nmodeling chemical processes. In fact, `The Biorefinery Simulation and Techno-Economic \nAnalysis Modules (BioSTEAM) <https://biosteam.readthedocs.io/en/latest/>`_ \nis reliant on the chemicals library for the simulation of unit operations.\n\nThe chemicals library also supports integration with \n`Numba <https://numba.pydata.org/>`_, a powerful accelerator that works \nwell with NumPy; `Pint <https://pint.readthedocs.io/en/stable/>`_ Quantity \nobjects to keep track of units of measure; and \nNumPy `vectorized <https://numpy.org/doc/stable/reference/generated/numpy.vectorize.html>`_ \nfunctions. \n\nIf you need to know something about a chemical, give chemicals a try.\n\nInstallation\n------------\n\nGet the latest version of chemicals from\nhttps://pypi.python.org/pypi/chemicals/\n\nIf you have an installation of Python with pip, simple install it with:\n\n $ pip install chemicals\n\nIf you are using `conda <https://docs.conda.io/en/latest/>`_, you can install\nchemicals from conda-forge channel:\n\n $ conda install -c conda-forge chemicals\n \nTo get the git version, run:\n\n $ git clone git://github.com/CalebBell/chemicals.git\n\nDocumentation\n-------------\n\nchemicals's documentation is available on the web:\n\n http://chemicals.readthedocs.io/\n\nGetting Started\n---------------\n\nThe library is designed around SI units. The retrieval of constant \nchemical properties is done by CASRN: \n\n.. code-block:: python\n\n >>> from chemicals import CAS_from_any, MW, Tb, Tm, Tc, Pc, Vc, Hfus, Hfs, Hfl, Hfg, S0s, S0l, S0g\n >>> # Search for CASRN by a common name or a unique identifier such as the IchI key\n >>> CAS_water = CAS_from_any('Water')\n >>> MW(CAS_water) # Molecular weight [g/mol]\n 18.01528\n >>> Tb(CAS_water) # Normal boiling point [K]\n 373.124\n >>> Tm(CAS_water) # Melting point [K]\n 273.15\n >>> Tc(CAS_water) # Critical temperature [K]\n 647.096\n >>> Pc(CAS_water) # Critical pressure [Pa]\n 22064000.0\n >>> Vc(CAS_water) # Critical volume [m^3/mol]\n 5.59480372671e-05\n >>> Hfus(CAS_water) # Heat of fusion [J/mol]\n 6010.0\n >>> Hfs('101-81-5') # Solid heat of formation of Diphenylmethane, [J/mol] \n 71500.0\n >>> Hfl(CAS_water) # Liquid heat of formation [J/mol]\n -285825.0\n >>> Hfg(CAS_water) # Gas heat of formation [J/mol] \n -241822.0\n >>> S0s('101-81-5') # Absolute solid enthalpy of formation of Diphenylmethane [J/mol/K]\n 239.3\n >>> S0l(CAS_water) # Absolute liquid enthalpy of formation [J/mol/K]\n 70.0\n >>> S0g(CAS_water) # Absolute gas enthalpy of formation [J/mol/K]\n 188.8\n\nSuch \"lookup functions\" search through many databanks until the value for the \ngiven CASRN is found. When no value is available, None is returned. Note that chemicals\nis not a project to exhaustively obtain recommended property values for all properties\nand chemicals; it is a collection of cited and openly published data and equations.\n\nYou can optionally pass a \"method\" to select which from databank to retrieve data:\n\n.. code-block:: python\n\n >>> Tb(CAS_water, method='YAWS')\n 373.15\n \nTo view all available methods for a given chemical, just use the functions with \n\"_methods\" tagged at the end of the name:\n\n.. code-block:: python\n \n >>> from chemicals import Tb_methods\n >>> Tb_methods(CAS_water)\n ['HEOS', 'CRC_INORG', 'COMMON_CHEMISTRY', 'WEBBOOK', 'YAWS', 'WIKIDATA']\n\nThe databanks can also be accessed through their respective module:\n\n>>> from chemicals.critical import critical_data_Yaws\n>>> critical_data_Yaws # doctest: +SKIP\n Chemical Tc Pc Vc omega Zc\nCASRN \n100-00-5 p-chloronitrobenzene 751.00 3980000.0 0.000432 0.491 0.275355\n100-01-6 p-nitroaniline 851.00 4420000.0 0.000406 0.782 0.253621\n100-10-7 p-dimethylaminobenzaldehyde 832.00 3070000.0 0.000471 0.527 0.209027\n100-18-5 p-diisopropylbenzene 689.00 2450000.0 0.000598 0.390 0.255749\n100-21-0 terephthalic acid 1113.00 3950000.0 0.000424 1.059 0.180981\n... ... ... ... ... ... ...\n99814-65-0 1-pentadeceN-3-ol 713.00 1500000.0 0.000850 NaN 0.215149\n999-21-3 diallyl maleate 693.00 2330000.0 0.000606 0.789 0.245054\n999-52-0 3-chloroheptane 621.08 2693000.0 0.000476 0.418 0.248495\n999-78-0 4,4-dimethyl-2-pentyne 552.81 3416000.0 0.000378 0.191 0.281303\n999-97-3 hexamethyldisilazane 544.00 1920000.0 0.000613 0.510 0.260213\n\n[7549 rows x 6 columns]\n\nAn extensive set of functions for calculating all sorts of chemical properties \nare available along with their respective coefficients for a wide range of chemicals:\n\n>>> from chemicals import Antoine\n>>> from chemicals.vapor_pressure import Psat_data_AntoinePoling\n>>> antoine_coefficients = Psat_data_AntoinePoling.loc[CAS_water] # For calculating saturated vapor pressure \n>>> antoine_coefficients # doctest: +SKIP\nChemical water \nA 10.1\nB 1.69e+03\nC -43\nTmin 273\nTmax 473\nName: 7732-18-5, dtype: object\n>>> A, B, C = antoine_coefficients['A'], antoine_coefficients['B'], antoine_coefficients['C']\n>>> T = 373.15 # Temperature [K]\n>>> Antoine(T, A, B, C) # Vapor pressure [Pa]\n101047.2535\n\nTo use JIT compiled functions, import the `numba` module:\n\n>>> from chemicals import numba # doctest: +SKIP\n>>> numba.Antoine(T, A, B, C) # doctest: +SKIP\n101047.2535\n\nTo use Quantity objects, import the `units` module: \n\n>>> from chemicals import units\n>>> from chemicals.units import u\n>>> units.Antoine(T * u.K, A, B * u.K, C * u.K)\n<Quantity(101047.254, 'pascal')>\n\nTo use vectorized functions, import the `vectorized` module:\n\n>>> from chemicals import vectorized\n>>> vectorized.Antoine([300, 350], A, B, C)\narray([ 3546.98, 41603.98 ])\n\nRoadmap\n-------\n\nThe authors' main development item is to provide the latest methods\nfor the calculation of chemical properties (both thermodynamic and transport) \nand extending the local databank.\n\nLatest source code\n------------------\n\nThe latest development version of chemicals's sources can be obtained at\n\n https://github.com/CalebBell/chemicals\n\n\nBug reports\n-----------\n\nTo report bugs, please use the chemicals's Bug Tracker at:\n\n https://github.com/CalebBell/chemicals/issues\n\n\nLicense information\n-------------------\n\nSee ``LICENSE.txt`` for information on the terms & conditions for usage\nof this software, and a DISCLAIMER OF ALL WARRANTIES.\n\nAlthough not required by the chemicals license, if it is convenient for you,\nplease cite chemicals if used in your work. Please also consider contributing\nany changes you make back, and benefit the community.\n\n\nCitation\n--------\n\nTo cite chemicals in publications use:\n\n Caleb Bell, Yoel Rene Cortes-Pena, and Contributors (2016-2023). Chemicals: Chemical properties component of Chemical Engineering Design Library (ChEDL)\n https://github.com/CalebBell/chemicals.\n",
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