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24,000 Physicochemical Properties in MolSuite DB

Extensive Database of Compound Literature Values Expedites Research


A collection of highly sought after literature values of the physicochemical properties of more than 24,000 compounds. All entries include three-dimensional structures calculated by molecular mechanics and any entry can be converted to SD format. Values are complete with literature references and experimental conditions; multiple entries are listed where different literature values were found.

Data includes many of the following properties

  • Chemical name and synonyms
  • 3-D MM optimized structure
  • Chemical Formula
  • CAS Registry Number
  • Beilstein Registry Number
  • Beilstein Reference
  • Heat of Formation
  • Entropy
  • n-Octanol/Water partition coefficient (log(p))
  • Vapor Pressure
  • Henry’s Law Constant
  • Cyclohexanol/Water partition coefficient
  • Water Solubility
  • pKa
  • Boiling Point
  • Melting Point
  • Density
  • Refractive Index

The program has its own search engine which provides

  • Ability to query the Database by thousands of synonyms
  • Ability to query the Database by:
  • CAS registry number
  • Beilstein Registry Number
  • Beilstein Reference
  • Chemical Formula
  • Property ranges
  • Molecular weights or molecular weight ranges
  • Substructure presence
  • Presence or absence of any structure
  • Ability to formulate query by using SMILES code
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