Program for Predicting the Kovats Retention Indices of Polysubstitued Alkyldenzenes
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A new method for predicting the Kovats retention indices of plysubstituted alkylbenzenes from those of benzene,monosubstituted alkylbenzenes and disubstituted alkylbenzenes is presented.The computer can recognize the molecular structure of the polysubstituted alkylbenzenes,index the date\|base to obtain the Kovats retention indices of fundamental compounds and output the predicted results automatically at once only by inputting the name of the compound,which promoted the practical applicability of the predicting method.Keywords:
Alkylbenzenes
Kovats retention index
Topological index
Retention time
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The article studies the total number of nitrogen, winnner, molectuar connectivity index 1X of the low boiling point Kovats. It proves that molectuar connectivity index 1X bears good correlation with the low boiling point Kovats. The parameters of the low boiling point Kovats is 0.99527. So the method can be used to estimate and calculate the low boiling point Kovats.
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Kovats retention index
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Kovats retention index
Retention time
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Engine department
Gray (unit)
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The predicting results of Kovats indexes based on BP Networks were studied in this paper. The BP algorithm of Artificial Neural Networks was used to establish mathematical models between the Kovats indexes of solutes and the descriptors of solutes based on the data from the literature, meanwhile the mathematical models between the Kovats indexes and the stationary phase constants were also established. Both of the above models were used to predict the Kovats indexes of solutes. The predicting results of BP Networks and linear regression for GC Kovats indexes were also given.
Kovats retention index
Molecular descriptor
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Kovats retention index
Alkane
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Based on the atomic characteristics and connectivity in molecules,atomic characteristic value Y_i is defined.The mloecular structure index are set up with Y_i.Studies on quantiative structute-retention relationships for sulfides on stationary phases of different polarities were given.The quantitative model between the Kovats retention index of sulfides on four sationary phases of different polarities and their quantum-chemical parameters was built.Four models,each of which is consrtucted by using all sample sets,with high correlation coefficient r0.97,are developed for four coumns (Apiezon M,OV-17,Triton X-305,PEG-1000).These models can elucidate the change rule of Kovats retention indices for the sulfides.The calculated results showed that the Kovats retention index of sulfides were in good agreement with the experimental data,with mean relative deviation lower than 1.80%.
Kovats retention index
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ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTUse of retention increments for identification and correlation of saturated and unsaturated cyclopropane hydrocarbons by means of Kovats IndexesGerhard. Schomburg and Gerd. DielmannCite this: Anal. Chem. 1973, 45, 9, 1647–1658Publication Date (Print):August 1, 1973Publication History Published online1 May 2002Published inissue 1 August 1973https://pubs.acs.org/doi/10.1021/ac60331a021https://doi.org/10.1021/ac60331a021research-articleACS PublicationsRequest reuse permissionsArticle Views91Altmetric-Citations17LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts
Cyclopropane
Kovats retention index
Identification
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ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSpecification of gas-chromatographic behavior using Kovats indices and Rohrschneider constantsL. J. Lorenz and L. B. RogersCite this: Anal. Chem. 1971, 43, 12, 1593–1599Publication Date (Print):October 1, 1971Publication History Published online1 May 2002Published inissue 1 October 1971https://pubs.acs.org/doi/10.1021/ac60306a031https://doi.org/10.1021/ac60306a031research-articleACS PublicationsRequest reuse permissionsArticle Views174Altmetric-Citations20LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts
Kovats retention index
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In this paper, a method, based on the prediction of the Kovats retention indices of related polysubstituted alkylbenzenes from the indices of benzene, monsubstituted alkylbenzenes and disubstituted alkylbenzenes, was used to aid qualitative analysis with mass spectrometry alone. A disproportinated aromatic product and the basic compounds of alkylbenzene were analyzed with gas chromatography isothermally at 100 degrees C separately. In order to cut down the analysis time and increase the resolution, the disproportionated aromatic product was analyzed using temperature programming with gas chromatographymass spectrometry (GC-MS). The Kovats retention indices of the basic compounds were determined and those of the polysubstituted alkylbenzenes were predicted with the method which was proposed by us previously. The isomers of polysubstituted alkylbenzenes have similar mass spectra, so they can not be identified unambiguously by MS alone. For the differences of the Kovats retention index between isomers of polysubstituted alkylbenzenes are larger, it can be identified by matching the experimental retention indices with the predicted ones. The positional isomers of polysubstituted alkylbenzenes which are very difficult to be interpreted by MS alone have been identified explicitly.
Alkylbenzenes
Kovats retention index
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The combined use of gas chromatography and Fourier transform infrared spectroscopy (GC/FTIR) provides a powerful approach to the identification of complex mixtures. The capability of this method is increased when the retention information implicit in the experiment is utilized in structure elucidation. Two methods employing deuterated retention markers are presented for constructing separate chromatograms of both the sample components and the set of retention markers from a single GC/FTIR experiment; this allows accurate calculation of retention index values.
Kovats retention index
Retention time
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