Open AccessPrediction of high pressure liquid heat capacities of organic compounds by a group contribution method
Author(s) -
Jovan Jovanović,
Andjela Knežević-Stevanović,
Dušan Grozdanić
Publication year - 2011
Publication title -
journal of the serbian chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.227
H-Index - 45
eISSN - 1820-7421
pISSN - 0352-5139
DOI - 10.2298/jsc100511031j
Subject(s) - heat capacity , group contribution method , group (periodic table) , simple (philosophy) , thermodynamics , set (abstract data type) , chemistry , standard enthalpy of formation , order (exchange) , materials science , organic chemistry , computer science , physics , phase equilibrium , philosophy , epistemology , programming language , phase (matter) , finance , economics
A new method for estimating high pressure liquid heat capacities based on molecular structure and group contribution is proposed. A common set of structural groups was employed. The method was developed using 67 sets of 43 organic compounds with 3449 experimental heat capacity data. A small number of measured compounds, data points per compound and other comparable methods were observed. This is a simple first-order approximation with acceptable accuracy of 2.55 %.
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