List of Databases and Modelling Software for Chemistry

LibGuide - some useful tips about selecting sources?

Databases of Physical Properties (and more)

Chem Spider - http://www.chemspider.com/

Chem Ed X - http://chemdata.r.umn.edu/chemedXdata/

National Chemical Database Service (CDS) - http://cds.rsc.org/

National Institute of Standards and Technology (NIST) - http://webbook.nist.gov/

Computational Chemistry Comparison and Benchmark Database (thermochemical data,

polarizability, electric dipoles, vibrational frequency) - https://cccbdb.nist.gov

Wired Chemist - http://www.wiredchemist.com/chemistry/data

PubChem - https://pubchem.ncbi.nlm.nih.gov/

Merck Index - https://www.rsc.org/merck-index

Argonne Active Thermochemical Tables - https://atct.anl.gov/

Chemicalize - https://chemicalize.com/#/?_k=4fetgu

Chemistry Dashboard - https://comptox.epa.gov/dashboard

CRC Handbook of Chemistry and Physics - hard copy edition available in the Science
Department (older editions can be found online, but many of the pdf files are not searchable)
- maybe this link for the 101st online edition will work

CRC - Google book version (searchable, but not all data is available)
https://books.google.com.hk/books?
id=VVezDAAAQBAJ&pg=PP12&source=gbs_selected_pages&cad=2#v=onepage&q=sodiu
m%20chloride&f=false

Handbook of Aqueous Solubility Data (pdf) - https://www.google.com.hk/webhp?

sourceid=chrome-instant&ion=1&espv=2&ie=UTF-8#q=handbook%20of%20aqueous
%20solubility%20data

IUPAC/NIST Solubility Database

https://srdata.nist.gov/solubility/index.aspx

SIxty-Four Free Chemistry Databases

http://depth-first.com/articles/2011/10/12/sixty-four-free-chemistry-databases/?
fbclid=IwAR3YP1A72fTC5VKp246vKVejvZjM3uor_p2ZSHoGfDOu9UC5cl3Ah7FxS00
Polymer Database
https://polymerdatabase.com/more.html

NYU Molecular Library - https://www.nyu.edu/pages/mathmol/library/

Royal Society of Chemistry - https://www.rsc.org/journals-books-databases/databases-

literature-updates/
- Links to several databases - marine natural products, Merck Index, ChemSpider, and
others)

ThermoDex (University of Texas)

https://apps.lib.utexas.edu/apps/libraries/thermodex/nlogon/search

CHEMnetBase - http://www.chemnetbase.com/faces/search/SimpleSearch.xhtml

Chemical Thesaurus (Reaction Chemistry Databases) - http://www.chemthes.com

Table of Diffusion Co-efficients - https://www.aqion.de/site/diffusion-coefficients

Online Periodic Tables

Dynamic Periodic Table - http://ptable.com/#

Spectroscopy Databases

NMR Shift - http://nmrshiftdb.nmr.uni-koeln.de/

Chemical Structure Lookup Service - http://cholla.chemnavigator.com/cgi-bin/lookup/search

Spectral Database for Organic Structures (AIST, Japan) - http://sdbs.db.aist.go.jp/sdbs/cgi-

bin/direct_frame_top.cgi

Tools for NMR Spectroscopists - http://www.nmrdb.org/new_predictor/index.shtml?v=v2.15.1

Spectra Databases - https://mason.gmu.edu/~sslayden/Lab/spec-db.htm

Simulate and predict NMR - http://www.nmrdb.org/

SpectraBase - https://spectrabase.com/

Chemical Detectives app - Apple

Environmental Databases

United States Environmental Protection Agency - http://www3.epa.gov/enviro/facts/

Environmental Dataset Gateway - https://edg.epa.gov/metadata/catalog/main/home.page

European Environment Agency - http://www.eea.europa.eu/data-and-maps

United Nations Environment Programme - http://geodata.grid.unep.ch/

Database of Environmental Education Related Organizations Among Asian Countries -

http://www.jeef.or.jp/EAST_ASIA/

Netr Online (American) - http://www.netronline.com/

World Bank - http://data.worldbank.org/topic/environment

Knoema - https://knoema.com/

Climate Change (NASA)

https://climate.nasa.gov/

Environmental Data from Satellites - http://libguides.westsoundacademy.org/c.php?

g=361523&p=2443286#s-lg-box-wrapper-8772372

Environmental Protection Dept. (HK): Marine Water Quality Data

Chemmine - could be useful for environmental or medicine-related database IAs

http://chemminedb.ucr.edu

Collections of Databases

List of assorted databases (from Wired Chemist) -

http://www.wiredchemist.com/chemistry/links/databases

Many organic chemistry databases (University of Wisconsin) -

http://www.chem.wisc.edu/areas/organic/index-chem.htm

Royal Society of Chemistry - Database collections

1. http://www.rsc.org/Education/Teachers/Resources/Databook/
2. http://www.rsc.org/journals-books-databases/databases-literature-
updates/#databases

Sixty-Four Free Chemical Databases

http://depth-first.com/articles/2011/10/12/sixty-four-free-chemistry-databases/

Collection of Databases - http://compchemmpi.wikispaces.com/Databases

National Chemical Database Service - http://cds.rsc.org/
(some sections may only be available in th eUK

Our World in Data

Knoema - https://knoema.com/

GitHub Public Data sets - https://github.com/awesomedata/awesome-public-datasets

Modelling Software

MolView (free) - www.molview.org

- can also access spectra for some molecules

Avogadro (free) - http://avogadro.cc/wiki/Main_Page

ChemSketch (free) - PC only, or on MacOS with a PC virtualizer

Chemdoodle https://www.chemdoodle.com/
- can also access spectra for some molecules

JSmol http://jmol.sourceforge.net/

Chemicalize - https://chemicalize.com/welcome

Marvin Sketch (free for individual, academic and non-commercial use) -

https://chemaxon.com/products/marvin

Molecule Calculator - http://molcalc.org/

- model and calculate molecular and thermodynamic properties

http://www.molinspiration.com/

ChemTube 3D - http://www.chemtube3d.com/index.html

WebMO - https://www.webmo.net/
- Free download for PC and Mac web browsers
- Also available as an app for iOS and Android

NYU Molecular Library (not modelling( - https://www.nyu.edu/pages/mathmol/library/

Image Analysis

ImageJ - https://imagej.net/Welcome

Colorometer app for iphone (note the spelling - no “i” in this name)
- https://itunes.apple.com/us/app/colorometer/id509865412?mt=8
 - not tested yet, but this might be helpful
- able to measure absorbance of R, G, B from a variety of images

Smartphone Apps

Color Assist app - can use in place of a colorimeter

- https://itunes.apple.com/us/app/colorassist/id496585813?mt=8
- Nomimal cost

Science Journal (Google)

- Accelerometer
- Ambient light sensor
- Microphone
- Connections to Vernier sensors

Simulations

GasSim Simulator
https://chem.libretexts.org/Ancillary_Materials/Visualizations_and_Simulations/GasSim
%3A_Gas_Law_Simulator/GasSim/GasSim_Simulator

JonDarkow - Simulations (mostly Biology)

https://sites.google.com/site/biologydarkow/home

Wolfram Alpha https://demonstrations.wolfram.com/education.html?

edutag=High+School+Chemistry&limit=20