ACD/PhysChem Batch

Key Capabilities

You can choose to have either a complete version of PhysChem Batch or ANY of the following products. Each of the Batch packages includes its corresponding stand-alone software:

• ACD/pK_a Batch: calculates accurate acid-base ionization constants (pK_a values) under 25°C and zero ionic strength in aqueous solutions for almost any drawn organic structure.
   
• ACD/LogP Batch: calculates the octanol-water partition coefficient (logP) for a wide range of neutral chemical compounds. It also provides calculation of Lipinski's Rule-of-5, polar surface area, freely rotatable bonds, and other molecular properties.
   
• ACD/LogD Batch: calculates the dissociative partition coefficient, logD (pH-dependent logP), and related properties such as the bioconcentration factor (BCF) and organic carbon adsorption coefficient (K_oc) at any pH. ACD/LogD Batch also contains ACD/Sigma Batch, ACD/LogP Batch, and ACD/pK_a Batch modules.
   
• ACD/LogD Sol Batch, in addition to ACD/LogD Batch, includes ACD/Solubility Batch.
   
• ACD/Solubility Batch: calculates the aqueous solubility at any pH as well as intrinsic solubility and solubility of the chemical dissolved in pure (unbuffered) water.
   
• ACD/Sigma Batch: allows you to directly access the electronic substituent constant, σ, calculated for selected fragments of your molecule or the substituents of your library (only available for Windows version).
   
• ACD/Boiling Point Batch: calculates the boiling point for a compound, from 0.001 torr to 7600 torr. This module also calculates vapor pressure at different temperature values, flash points, and enthalpy of vaporization for your compounds.
   
• ACD/ChemSketch Properties Batch: estimates macroscopic properties of molecules: molecular weight, molar refractivity, molar volume, parachor, index of refraction, surface tension, density, dielectric constant (for hydrocarbons), polarizability, monoisotopic mass, nominal mass, and average mass.

Note: The full-feature version of ACD/PhysChem Batch allows you to calculate all of the aforementioned values.

There are no inherent limits to the number of database records that can be handled.

To increase the accuracy of physicochemical predictions for any set of structures, you can train the system using pK_a, logP/logD, and Solubility databases containing your experimental data, or improve the prediction accuracy for the whole novel chemical class with the help of ACD/PhysChem Accuracy Extender (LogP/LogD and Solubility modules) and ACD/pK_a Accuracy Extender.

We recommend reviewing the Technical Information and other specific sections of the relevant packages for a detailed overview of algorithms used for the calculations and comparisons with both experimental and competitive data.