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Description:

janaf 1.0.0

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

Features

Search compounds
Parse a table as polars.DataFrame
Fix some data

Fix missing sign

NOTE: Assuming the sign is consistent with the sign immediately following

Fix missing tab

NOTE: Based on PDF files

Ignore comment-like lines

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:

py-janaf/janaf/janaf.json
py-janaf/janaf/data/

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.