Python wrapper for NIST-JANAF Thermochemical Tables
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Project description
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
- Fix missing sign
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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