Look up chemical data from NIST Chemistry WebBook (thermochemistry, spectra, properties)
Query the NIST Chemistry WebBook for thermochemical, spectral, and property data. Data are from NIST Standard Reference Database 69.
nistchempy for full programmatic search; otherwise script prints WebBook URLs for manual lookuppython3 {baseDir}/scripts/nistwebbook_search.py --query "water"
python3 {baseDir}/scripts/nistwebbook_search.py --cas "7732-18-5"
python3 {baseDir}/scripts/nistwebbook_search.py --query "methane" --url-only
python3 {baseDir}/scripts/nistwebbook_search.py --query "ethanol" --max-results 3
| Parameter | Description | Default |
|---|---|---|
--query | Compound name or formula | - |
--cas | CAS Registry Number (e.g. 7732-18-5) | - |
--max-results | Max compounds to return | 5 |
--url-only | Only print NIST WebBook search URL (no nistchempy) | false |
--format | summary or json | summary |
pip install nistchempy (also needs requests, bs4, pandas)