CACTVS Chemoinformatics Toolkit - free academic versions

CACTVS Chemoinformatics Toolkit - free academic versions

Chemistry Freeware

Link - http://www.xemistry.com/academic

"This page links to free academic versions of the Cactvs Chemoinformatics Toolkit. The packages found here are for evaluation and use in research and education only. They are not legal for use in any commercial environment. No redistribution in any format, but feel of course free to link to this page.

Commercial toolkit versions with enhanced functionality are available for licensing.

Not all releases are updated with the same frequency"[1].
1.http://www.xemistry.com/academic

Analytical Inorganic Organic Physical

Inorganic Structure Database - Inorganic Chemistry

Inorganic Structure Database - Inorganic Chemistry

Chemistry online Resources

Link - http://www.wsu.edu/~wherland/wwwlist03.htm

"The following structures are viewed (line, ball and stick, space filling and labeled) and measured (bond lengths, bond angles, dihedral angles) through a browser (including Internet Explorer or Netscape) using MDL Chime 2 or a version of RasMol . Both are available for free, and your browser can be configured to automatically use either when the files are selected. Many commercial packages can also be used to view the molecules that are stored as ascii files in the MDL “mol” data format. Chem 3D (from CambridgeSoft) is especially convenient because it can display all bond lengths or all bond angles with a single command.

The structures are generally arranged alphabetically by the central atom, and some abbreviations are used (Ph for phenyl, Bu for butyl, cp for cyclopentadienide, etc.).

Note that these are structures as reported in the literature and thus not idealized. The literature references and the method used to determine the structure for all structures are available as an Acrobat PDF file. The structures were extracted from The Cambridge Structural Database or taken directly from the literature. The placement and number of double bonds does not necessarily reflect the best Lewis structure, and in some cases double bonds are not shown at all"[1].

1.http://www.wsu.edu/~wherland/wwwlist03.htm

Analytical Inorganic Organic Physical

NIST Chemistry WebBook - Physical Chemistry

NIST Chemistry WebBook - Physical Chemistry

Chemistry online Resources

Link - http://webbook.nist.gov

"The NIST Chemistry WebBook provides access to data compiled and distributed by NIST under the Standard Reference Data Program.

The NIST Chemistry WebBook contains:

• Thermochemical data for over 7000 organic and small inorganic compounds:
  • Enthalpy of formation
  • Enthalpy of combustion
  • Heat capacity
  • Entropy
  • Phase transition enthalpies and temperatures
  • Vapor pressure
• Reaction thermochemistry data for over 8000 reactions.
  • Enthalpy of reaction
  • Free energy of reaction
• IR spectra for over 16,000 compounds.
• Mass spectra for over 15,000 compounds.
• UV/Vis spectra for over 1600 compounds.
• Gas chromatography data for over 27,000 compounds.
• Electronic and vibrational spectra for over 5000 compounds.
• Constants of diatomic molecules (spectroscopic data) for over 600 compounds.
• Ion energetics data for over 16,000 compounds:
  • Ionization energy
  • Appearance energy
  • Electron affinity
  • Proton affinity
  • Gas basicity
  • Cluster ion binding energies
• Thermophysical property data for 74 fluids:
  • Density, specific volume
  • Heat capacity at constant pressure (C_p)
  • Heat capacity at constant volume (C_v)
  • Enthalpy
  • Internal energy
  • Entropy
  • Viscosity
  • Thermal conductivity
  • Joule-Thomson coefficient
  • Surface tension (saturation curve only)
  • Sound speed"[1]
  1.http://webbook.nist.gov/
  

Analytical Inorganic Organic Physical

IUPAC Nomenclature - Organic Chemistry

IUPAC Nomenclature - Organic Chemistry

Chemistry online Resources

Link - http://www.acdlabs.com/iupac/nomenclature/

The HTML reproduction of the IUPAC Nomenclature of Organic Chemistry.

Analytical Inorganic Organic Physical

ACD/ChemSketch 11.0 Freeware - Chemistry Freeware

Chemistry Freeware

ACD/ChemSketch 11.0 Freeware

"Visualize a chemically intelligent drawing interface that provides a portal to an entire range of analytical tools, and facilitates the transformation of structural or analytical data into professional, easy-to-decipher reports or presentations.

Advanced Chemistry Development, Inc., (ACD/Labs) has developed such an interface, and has integrated it with every desktop software module they produce. To date, over 800,000 chemists have incorporated ACD/Labs' chemical drawing and graphics package, ACD/ChemSketch, into their daily routines. Academic institutions worldwide have adopted this software as an interactive teaching tool to simplify and convey chemistry concepts to their students, and publishing bodies such as Thieme, the publisher of Science of Synthesis, consider it to be "...supportive of the organic chemistry publisher's role, both in the construction of compounds and their basic analysis."

ACD/ChemSketch is an advanced chemical drawing tool and is the accepted interface for the industry's best NMR and molecular property predictions, nomenclature, and analytical data handling software.

ACD/ChemSketch is also available as freeware, with functionalities that are highly competitive with other popular commercial software packages. The freeware contains tools for 2D structure cleaning, 3D optimization and viewing, InChI generation and conversion, drawing of polymers, organometallics, and Markush structures—capabilities that are not even included in some of the commercial packages from other software producers. Also included is an IUPAC systematic naming capability for molecules with fewer than 50 atoms and 3 rings. The capabilities of ACD/ChemSketch can be further extended and customized by programming.

The commercial version of ACD/ChemSketch offers additional capabilities above and beyond the freeware offering. It includes a number of advanced features including a dictionary of more than 158,000 trivial, common, and trade names with their corresponding structures. It allows the user to view SDfiles, and search Microsoft Word or Adobe PDF reports, SDfiles, molfiles, and CambridgeSoft ChemDraw files by chemical structure, substructure, or structure similarity.."*

* Ref - http://www.acdlabs.com/products/chem_dsn_lab/chemsketch/

Download Page - http://www.freechemsketch.com/

Note: ChemSketch 11.0 freeware is not compatible with other versions of free and commercial ACD/Labs software and should be installed separately.

Analytical Inorganic Organic Physical

American Organization of Analytical Chemists - Analytical Chemistry

Analytical Chemistry

Chemistry online Resources

American Organization of Analytical Chemists International

Link - http://www.aoac.org/

AOAC INTERNATIONAL is a 120 year-old not-for-profit scientific association committed to worldwide confidence in analytical results. In fact, "worldwide confidence in analytical results" is AOAC's vision. An AOAC community is a group of analytical scientists in a specific area who share AOAC's vision of worldwide confidence in analytical results and who are brought together by a leader or "champion" to do together what they cannot do alone. Representatives of a community include scientific experts from various government agencies, industry, trade associations, international organizations, and academia.

Analytical Inorganic Organic Physical