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Calculation of the Thermodynamic Properties of Polycyclic Aromatic Hydrocarbons by an Incremental Procedure
Author(s) -
Nass Karen,
Lenoir Dieter,
Kettrup Antonius
Publication year - 1995
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199517351
Subject(s) - polycyclic aromatic hydrocarbon , chemistry , vapor pressure , thermodynamics , environmental chemistry , computational chemistry , organic chemistry , physics
The relationship between molecular structure and vapor pressure was studied for polycyclic aromatic hydrocarbons. The recognition of defined structural features enables the thermodynamic properties to be calculated, and the results agree well with experimental data.