COSMOtherm is an advanced software tool for calculating the thermophysical properties of chemical compounds. This program surpasses all other similar software products in its ability to boost productivity: COSMOtherm is uniquely able to handle novel and complex compounds with unusual functional groups. Additionally, it can predict chemical properties and attributes other programs cannot.
Unlike programs which use group contribution or other fragment prediction methods and are limited to chemical structures for which empirical data exists, COSMOtherm is based on Electron Density Functional Theory (DFT) which is applicable to a much wider variety of chemical compounds.
By a unique combination of DFT with continuum solvation theory and statistical thermodynamics, COSMOtherm extends the broad applicability of DFT to thermophysical property prediction.
Almost any organic or inorganic compound containing H, C, N, O, Si, P, S, F, Cl, Br and I can be treated; with some restrictions other elements can be added as required.
COSMOtherm can help facilitate such diverse chemical engineering tasks as:
Separation Processes, Chemical Reaction and Catalysis, Polymers,
Environmental Solubility, and Drug Development.
Please see the COSMOtherm FactSheet for additional information.
Version 18.10, the most current release of the DIPPR/EHS program covers
fifty (50) new chemicals and several new data fields. This electronic
handbook now includes accurate information for 1793 chemicals essential to industry. DIPPR/EHS provides instant access to reliable data
from two of the world's most authoritative sources:
physical property and safety data from the AIChE
DIPPR Project 801 Database and,
health and environmental data
from NRMRL (The USEPA National Risk Management Research Lab).
This easy-to-use software tool can be installed on a single PC
or deployed over a corporate network or intranet.
Our many subscribers find DIPPR/EHS essential for their process,
safety and environmental engineering work.
Please download the Demo or read
the DIPPR/EHS Factsheet for additional information.
DIPPR Plus (2.0) helps users expand the DIPPR/EHS Database to include their own physical property data. Specially designed templates simplify the task of entering fixed and variable properties. Users can select an appropriate DIPPR equation and take advantage of the powerful calculation features of DIPPR for Windows. Please see the DIPPR FactSheet for additional information.
DIPPR Datafiles are supplied in MySQL, MS-EXCEL and ASCII file formats to allow software developers to incorporate DIPPR physical property data into their own programs. Special terms are available to distributors of commericial software. Please see the DIPPR FactSheet for additional information.
The LOGKOW Database contains approximately 30,000 experimentally determined octanol/water partition coefficients (log P) for over 20,000 biologically active compounds. Each record in the Database includes a systematic chemical name, the CAS Registry Number, a SMILES structure notation, the methods of measurement and references. The acid dissociation constant (pKa) and notes & comments are provided as available. Easy-to-use search software simplifies data retrieval. A broad range of substances is covered including drugs, pharmaceuticals, environmental hazards, poisons, toxins, dyes, and biocides. LOGKOW Database is also available as ASCII files (see below). Please consult the LOGKOW Factsheet for additional information or see the LOGKOW Press Release.
The LOGKOW Database in ASCII file format can be loaded into the users own database management system. In this form, octanol/water partition coefficients may be readily applied to drug discovery and synthesis, environmental analysis, extraction procedures and hazard assessment. Please see the LOGKOW FactSheet for additional information.
SCIENCEBANK is a FREE web-based research tool which contains over 15,000 reference sources on over 1,000 industrially important chemicals. Use the SCIENCEBANK Search Engine to search the references by Keyword just enter the search terms into the query box and press enter. Example: 'boiling point" "PHENOL".
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