title: Long Chain Saturated and Unsaturated Carboxylic Acids: Filling a Large Gap of Knowledge in Their Enthalpies of Formation.
abstract: Despite their abundance in nature and their importance in biology, medicine, nutrition, and in industry, gas phase enthalpies of formation of many long chain saturated and unsaturated fatty acids and of dicarboxylic acids are either unavailable or have been estimated with large uncertainties. Available experimental values for stearic acid show a spread of 68 kJ mol-1. This work fills the knowledge gap by obtaining reliable values by quantum theoretical calculations using G4 model chemistry. Compounds with up to 20 carbon atoms are treated. The theoretical results are in excellent agreement with well established experimental values when such values exist, and they provide a large number of previously unavailable values.
authors.affiliation: Department of Chemistry and Biochemistry, Long Island University , University Plaza, Brooklyn, New York 11201, United States.
authors.forename: Donald W
authors.initials: DW
authors.lastname: Rogers
authors.affiliation: Department of Chemistry and Biochemistry, Long Island University , University Plaza, Brooklyn, New York 11201, United States.
authors.forename: Andreas A
authors.identifier: 0000-0002-1310-8307
authors.initials: AA
authors.lastname: Zavitsas