Matches in SemOpenAlex for { <https://semopenalex.org/work/W4306152066> ?p ?o ?g. }
- W4306152066 endingPage "377" @default.
- W4306152066 startingPage "327" @default.
- W4306152066 abstract "In a continuation and extension of an earlier publication, the calculation of the refractivity and polarizability of organic molecules at standard conditions is presented, applying a commonly applicable computer algorithm based on an atom group additivity method, where the molecules are broken down into their constituting atoms, these again being further characterized by their immediate neighbor atoms. The calculation of their group contributions, carried out by means of a fast Gauss–Seidel fitting calculus, used the experimental data of 5988 molecules from literature. An immediate subsequent ten-fold cross-validation test confirmed the extraordinary accuracy of the prediction of the molar refractivity, indicated by a correlation coefficient R2 and a cross-validated analog Q2 of 0.9997, a standard deviation σ of 0.38, a cross-validated analog S of 0.41, and a mean absolute deviation of 0.76%. The high reliability of the predictions was exemplified with three classes of molecules: ionic liquids and silicon- and boron-containing compounds. The corresponding molecular polarizabilities were calculated indirectly from the refractivity using the inverse Lorentz–Lorenz relation. In addition, it could be shown that there is a close relationship between the “true” volume and the refractivity of a molecule, revealing an excellent correlation coefficient R2 of 0.9645 and a mean absolute deviation of 7.53%." @default.
- W4306152066 created "2022-10-14" @default.
- W4306152066 creator A5063713443 @default.
- W4306152066 creator A5077374766 @default.
- W4306152066 date "2022-10-13" @default.
- W4306152066 modified "2023-09-30" @default.
- W4306152066 title "Revision and Extension of a Generally Applicable Group Additivity Method for the Calculation of the Refractivity and Polarizability of Organic Molecules at 298.15 K" @default.
- W4306152066 cites W1965694473 @default.
- W4306152066 cites W1966068109 @default.
- W4306152066 cites W1966284435 @default.
- W4306152066 cites W1966384865 @default.
- W4306152066 cites W1967574325 @default.
- W4306152066 cites W1969094452 @default.
- W4306152066 cites W1970936255 @default.
- W4306152066 cites W1971453769 @default.
- W4306152066 cites W1971798403 @default.
- W4306152066 cites W1971874545 @default.
- W4306152066 cites W1972742805 @default.
- W4306152066 cites W1973199834 @default.
- W4306152066 cites W1975413776 @default.
- W4306152066 cites W1975963580 @default.
- W4306152066 cites W1976119751 @default.
- W4306152066 cites W1980251879 @default.
- W4306152066 cites W1980341711 @default.
- W4306152066 cites W1982786081 @default.
- W4306152066 cites W1984184064 @default.
- W4306152066 cites W1984425495 @default.
- W4306152066 cites W1984991621 @default.
- W4306152066 cites W1986492471 @default.
- W4306152066 cites W1986506075 @default.
- W4306152066 cites W1986773705 @default.
- W4306152066 cites W1986843651 @default.
- W4306152066 cites W1988270791 @default.
- W4306152066 cites W1988850221 @default.
- W4306152066 cites W1991941959 @default.
- W4306152066 cites W1993662355 @default.
- W4306152066 cites W1995429980 @default.
- W4306152066 cites W1997587468 @default.
- W4306152066 cites W1998155836 @default.
- W4306152066 cites W1999326377 @default.
- W4306152066 cites W2000168419 @default.
- W4306152066 cites W2000865907 @default.
- W4306152066 cites W2001242551 @default.
- W4306152066 cites W2001725917 @default.
- W4306152066 cites W2002275027 @default.
- W4306152066 cites W2002963311 @default.
- W4306152066 cites W2003401677 @default.
- W4306152066 cites W2003719604 @default.
- W4306152066 cites W2003842090 @default.
- W4306152066 cites W2004550815 @default.
- W4306152066 cites W2007225241 @default.
- W4306152066 cites W2007289075 @default.
- W4306152066 cites W2007542173 @default.
- W4306152066 cites W2009803234 @default.
- W4306152066 cites W2010033886 @default.
- W4306152066 cites W2011309077 @default.
- W4306152066 cites W2011931995 @default.
- W4306152066 cites W2013836215 @default.
- W4306152066 cites W2014865484 @default.
- W4306152066 cites W2015161021 @default.
- W4306152066 cites W2015435291 @default.
- W4306152066 cites W2016011099 @default.
- W4306152066 cites W2016726951 @default.
- W4306152066 cites W2019016798 @default.
- W4306152066 cites W2019480298 @default.
- W4306152066 cites W2022315367 @default.
- W4306152066 cites W2022697264 @default.
- W4306152066 cites W2025018844 @default.
- W4306152066 cites W2025938043 @default.
- W4306152066 cites W2026403936 @default.
- W4306152066 cites W2026501952 @default.
- W4306152066 cites W2028671316 @default.
- W4306152066 cites W2030080704 @default.
- W4306152066 cites W2030673592 @default.
- W4306152066 cites W2036452979 @default.
- W4306152066 cites W2038436079 @default.
- W4306152066 cites W2038439751 @default.
- W4306152066 cites W2039163966 @default.
- W4306152066 cites W2039717125 @default.
- W4306152066 cites W2039781118 @default.
- W4306152066 cites W2040059985 @default.
- W4306152066 cites W2043928655 @default.
- W4306152066 cites W2044827857 @default.
- W4306152066 cites W2045478407 @default.
- W4306152066 cites W2046646004 @default.
- W4306152066 cites W2046674736 @default.
- W4306152066 cites W2048312836 @default.
- W4306152066 cites W2048810011 @default.
- W4306152066 cites W2048988502 @default.
- W4306152066 cites W2049201390 @default.
- W4306152066 cites W2049879885 @default.
- W4306152066 cites W2051018289 @default.
- W4306152066 cites W2051127303 @default.
- W4306152066 cites W2052634938 @default.
- W4306152066 cites W2054618434 @default.
- W4306152066 cites W2054640599 @default.
- W4306152066 cites W2055003153 @default.
- W4306152066 cites W2056685828 @default.