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