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List of Chemistry Databases and Modelling Software

This document lists numerous databases and modeling software resources for chemistry. It provides links to databases containing physical property data, spectroscopic data, environmental data, and more. It also lists several free and paid modeling software options for drawing and simulating molecular structures, including Avogadro, ChemSketch, Chemdoodle, and Marvin Sketch. Smartphone apps are recommended for using sensors to collect data or simulate experiments.

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Semwezi Enock
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230 views5 pages

List of Chemistry Databases and Modelling Software

This document lists numerous databases and modeling software resources for chemistry. It provides links to databases containing physical property data, spectroscopic data, environmental data, and more. It also lists several free and paid modeling software options for drawing and simulating molecular structures, including Avogadro, ChemSketch, Chemdoodle, and Marvin Sketch. Smartphone apps are recommended for using sensors to collect data or simulate experiments.

Uploaded by

Semwezi Enock
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as DOCX, PDF, TXT or read online on Scribd
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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

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