ACD/ChemSketch Properties Batch

(Liquid Properties)

               
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ACD/ChemSketch Properties Batch calculates macroscopic properties of molecules: chemical formula, molecular weight, percentage composition, molar refractivity, refractive index, molar volume, density, and the parachor, to name a few, for large sets of compounds presented in an MDL SDfile, SMILES Text File, ACD/ChemFolder Database, or MDL ISIS Database file.
This package is available for Microsoft Windows, SUN, and Linux platforms and can be run from the Windows command line.

ACD/ChemSketch Properties Batch helps users calculate the following molecular properties:

• Molecular Weight
• Molar Refractivity
• Molar Volume
• Parachor
• Index of Refraction
• Surface Tension
• Density
• Dielectric Constant (for hydrocarbons)
• Polarizability
• Monoisotopic, nominal mass, and average mass

How ACD/PhysChem Batch: ChemSketch Properties Module works:

I. Input files such as:

• ACD/ChemFolder database (.CFD)
• SMILES text file (.TXT)
• SDfile (.SDF)*
• DBfile (.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: choose which properties to calculate.

III. Choose to report results to *.sdf, *.rdf, *.cfd, or *.txt files.