SVRC model for predicting the saturated liquid density of pure organic compounds

Method for predicting saturated liquid density using molecular descriptors and QSPR models

This technology provides a method for predicting the saturated liquid density of non-hydrocarbon organic compounds by preparing molecular descriptor values and constructing QSPR models for the parameters of the SVRC equation.

Measuring saturated liquid density through experiments is time-consuming and costly, and it has been difficult to reliably predict the physical properties of various organic compounds.

By predicting and verifying saturated liquid density using molecular descriptor-based QSPR models, this technology can be applied to the field of chemical property prediction to calculate properties without the need for experiments.

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Key Features:

• Step 1: Inputting experimental data consisting only of non-hydrocarbon organic compounds from a collected set of sample organic compounds.
• Step 2: Preparing molecular descriptor values for the saturated liquid density of each sample organic compound input in the first step.
• Steps 3 and 4: Determining the parameters required for the SVRC equation and constructing QSPR models for each parameter.
• Step: Testing predictive performance using experimental data, adopting the predicted values if satisfactory, or repeating the model construction process if unsatisfactory.

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