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Python wrapper for NIST-JANAF Thermochemical Tables

Project description

py-janaf: Python wrapper for NIST-JANAF Thermochemical Tables

pypi version Python Versions

Features

Usage

pip install janaf
>>> import polars as pl
>>> import janaf
>>> table = janaf.search(formula="CO2$")
>>> table.name
'Carbon Dioxide (CO2)'
>>> table.formula
'C1O2(g)'
>>> table.df
shape: (62, 9)
┌────────┬────────┬─────────┬──────────────┬───┬───────────┬───────────┬─────────┬──────┐
 T(K)    Cp      S        -[G-H(Tr)]/T    delta-f H  delta-f G  log Kf   Note 
 ---     ---     ---      ---              ---        ---        ---      ---  
 f64     f64     f64      f64              f64        f64        f64      str  
╞════════╪════════╪═════════╪══════════════╪═══╪═══════════╪═══════════╪═════════╪══════╡
 0.0     0.0     0.0      inf             -393.151   -393.151   inf      null 
 100.0   29.208  179.009  243.568         -393.208   -393.683   205.639  null 
 200.0   32.359  199.975  217.046         -393.404   -394.085   102.924  null 
 298.15  37.129  213.795  213.795         -393.522   -394.389   69.095   null 
                                                                      
 5700.0  64.68   374.853  317.953         -417.658   -385.89    3.536    null 
 5800.0  64.772  375.979  318.944         -418.541   -385.324   3.47     null 
 5900.0  64.865  377.087  319.92          -419.445   -384.745   3.406    null 
 6000.0  64.957  378.178  320.882         -420.372   -384.148   3.344    null 
└────────┴────────┴─────────┴──────────────┴───┴───────────┴───────────┴─────────┴──────┘
>>> table.df.filter(pl.col("T(K)")==298.15).item(0, "delta-f H")  # kJ/mol
-393.522

Credit

Following files are distributed in NIST-JANAF Tables:

NIST-JANAF Tables - Credits

NIST Standard Reference Database 13

NIST JANAF THERMOCHEMICAL TABLES 1985 Version 1.0

Data compiled and evaluated by M.W. Chase, Jr., C.A. Davies, J.R. Downey, Jr. D.J. Frurip, R.A. McDonald, and A.N. Syverud

Distributed by Standard Reference Data Program National Institute of Standards and Technology Gaithersburg, MD 20899

Copyright 1986 by the U.S. Department of Commerce on behalf of the United States. All rights reserved.

DISCLAIMER: NIST uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgement. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.

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