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Response surface and group additivity methodology for estimation of thermodynamic properties of organosilanes
Author(s) -
Janbazi H.,
Hasemann O.,
Schulz C.,
Kempf A.,
Wlokas I.,
Peukert S.
Publication year - 2018
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.21192
Subject(s) - additive function , chemistry , enthalpy , heat capacity , thermodynamics , quantum chemical , standard enthalpy of formation , group (periodic table) , atom (system on chip) , thermochemistry , entropy (arrow of time) , standard molar entropy , range (aeronautics) , multivariate statistics , computational chemistry , molecule , organic chemistry , mathematics , statistics , mathematical analysis , physics , materials science , computer science , composite material , embedded system
Group additivity methods simplify the determination of thermodynamic properties of a wide range of chemically related species involved in detailed reaction schemes. In this paper, we expand Benson's group additivity method to organosilanes. Based on quantum‐chemical calculations, the thermodynamic data of 22 stable silicon‐organic species are calculated, presented in the form of NASA polynomials, and compared to the available experimental data. Based on this theoretical database, a complete set of 24 Si‐ and C‐atom‐centered, single‐bonded and nonradical group additivity values for enthalpy of formation, standard entropy, and heat capacity at temperatures from 200 to 4000 K is derived through unweighted multivariate linear regression.