Predicting the vapour pressure of chemicals from structure: A comparison of graph theoretic versus quantum chemical descriptors

Keyphrases

• Vapor Pressure 100%
• Topological Descriptors 100%
• Quantum Chemical Descriptors 100%
• Graph Theoretic 100%
• Density Functional Theory 50%
• Computationally Expensive 50%
• Predictive Ability 50%
• Quantitative Structure-property Relationship 50%
• Molecular Descriptors 50%
• Polarizability 50%
• Organic Chemicals 50%
• B3LYP Level 50%
• Chlorinated Organics 50%
• Three-parameter 50%

Chemistry

• Vapor Pressure 100%
• Organic Compound 50%
• DFT-B3LYP Calculation 50%
• QSPR Study 50%
• Polarizability 50%
• Density Functional Theory 50%