Computer-assisted study of the relationship between molecular structure and surface tension of organic compounds

• Published in: Journal of chemical information and computer sciences Vol. 32; no. 1; pp. 109 - 115
• Main Authors: Stanton, David T, Jurs, Peter C
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 01.01.1992
• Subjects: Chemistry; Computerised information retrieval; Computerized information storage and retrieval; Computerized subject indexing; Exact sciences and technology; General and physical chemistry; General. Nomenclature, chemical documentation, computer chemistry; Information storage and retrieval; Information work; Searching; Structures; Subject indexing; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry; Hydrocarbon; Molecular structure; Aliphatic compound; Saturated compound; Theoretical study; Alcohol; Modeling; Ester; Alkane; Software; Property structure relationship; Surface tension; Computer aid
• ISSN: 0095-2338; 1520-5142
• DOI: 10.1021/ci00005a018

Describes the application of computer-assisted methods to the study of the relationship between structure and observed surface tension of small organic alkanes, alkyl esters, and alkyl alcohols. Features of these molecules are encoded using a wide variety of topologic, geometric, and electronic descriptors. The simple correlation between these descriptors and observed surface tension values is examined to gain insight as to molecular features most influence the observed surface tension. 00 Original abstract--amended