ACD/Boiling Point Batch Click image to magnify

General Overview

ACD/Boiling Point Batch allows rapid and automatic calculation of accurate boiling point values and related properties. This software also makes rapid prediction of vapor pressure at different temperature values, enthalpy of vaporization at 760 mmHg, and flash point.

This package is available for Microsoft Windows, SUN, and Linux platforms, and can be run from a Windows command line.

For more information on the Boiling Point algorithm please review the ACD/Boiling Point description.

Features

ACD/Boiling Point Batch:

• Is created for users who require boiling point, vapor pressure, enthalpy of vaporization, and flash point predictions for thousands of compounds at a time.
• Processes files of the MDL® SDfile (.SDF), SMILES Text File (.TXT), ACD/ChemFolder Database (.CDF), and MDL ISIS Database (.DB) formats and saves the calculated data to the same files or to the other files of MDL SDfile (.SDF), MDL RDfile (.RDF), Text (.TXT), and ACD/ChemFolder Database (.CDF).
• Summarizes calculations at the end of the batch job.
• Is robust to interruption, and will try to save job to another file.
• Will output comments and warnings for calculation to resulting file(s).

How ACD/PhysChem Batch: Boiling Point Module works:

I. Input file

• ACD/ChemFolder database (.CFD)
• SMILES text file (.TXT)
• SDfile (.SDF)*
• ISIS database (.DB)**

*Note: For more detail about this common text data exchange format, please refer to "MDL File Formats" at the MDL Inc. web site.
**Note: ISIS/Base 2.2 must be installed on the same PC. 

II. Set options for calculation of:

• Boiling points at any 10 fixed pressure values
• Vapor pressure at any 10 fixed temperature values
• Enthalpy of vaporization and flash point

III. Choose to report results to .SDF, .RDF, .CFD, or .TXT files.