Determination of Abraham Model Solute Descriptors for 62 Additional C<sub>10</sub> through C<sub>13</sub> Methyl- and Ethyl-Branched Alkanes
Abraham model solute descriptors are reported for the first time for 62 additional C<sub>10</sub> through C<sub>13</sub> methyl- and ethyl-branched alkanes. The numerical values were determined using published gas chromatographic retention Kováts retention indices for 157 alk...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-02-01
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| Series: | Liquids |
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| Online Access: | https://www.mdpi.com/2673-8015/3/1/10 |
| _version_ | 1797610611997147136 |
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| author | Ramya Motati William E. Acree |
| author_facet | Ramya Motati William E. Acree |
| author_sort | Ramya Motati |
| collection | DOAJ |
| description | Abraham model solute descriptors are reported for the first time for 62 additional C<sub>10</sub> through C<sub>13</sub> methyl- and ethyl-branched alkanes. The numerical values were determined using published gas chromatographic retention Kováts retention indices for 157 alkane solutes eluted from a squalane stationary phase column. The 95 alkane solutes that have known descriptor values were used to construct the Abraham model <i>KRI</i> versus <b>L</b>-solute descriptor correlation needed in our calculations. The calculated solute descriptors can be used in conjunction with previously published Abraham model correlations to predict a wide range of important physico-chemical and biological properties. The predictive computations are illustrated by estimating the air-to-polydimethylsiloxane partition coefficient for each of the 157 alkane solutes. |
| first_indexed | 2024-03-11T06:17:40Z |
| format | Article |
| id | doaj.art-d0677cb2ca4b4babb2dcf63afda3073c |
| institution | Directory Open Access Journal |
| issn | 2673-8015 |
| language | English |
| last_indexed | 2024-03-11T06:17:40Z |
| publishDate | 2023-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Liquids |
| spelling | doaj.art-d0677cb2ca4b4babb2dcf63afda3073c2023-11-17T12:13:25ZengMDPI AGLiquids2673-80152023-02-013111813110.3390/liquids3010010Determination of Abraham Model Solute Descriptors for 62 Additional C<sub>10</sub> through C<sub>13</sub> Methyl- and Ethyl-Branched AlkanesRamya Motati0William E. Acree1Department of Chemistry, University of North Texas, Denton, TX 76203, USADepartment of Chemistry, University of North Texas, Denton, TX 76203, USAAbraham model solute descriptors are reported for the first time for 62 additional C<sub>10</sub> through C<sub>13</sub> methyl- and ethyl-branched alkanes. The numerical values were determined using published gas chromatographic retention Kováts retention indices for 157 alkane solutes eluted from a squalane stationary phase column. The 95 alkane solutes that have known descriptor values were used to construct the Abraham model <i>KRI</i> versus <b>L</b>-solute descriptor correlation needed in our calculations. The calculated solute descriptors can be used in conjunction with previously published Abraham model correlations to predict a wide range of important physico-chemical and biological properties. The predictive computations are illustrated by estimating the air-to-polydimethylsiloxane partition coefficient for each of the 157 alkane solutes.https://www.mdpi.com/2673-8015/3/1/10Abraham modelsolute descriptorskováts retention indicesmethylated alkanesethylated alkanes |
| spellingShingle | Ramya Motati William E. Acree Determination of Abraham Model Solute Descriptors for 62 Additional C<sub>10</sub> through C<sub>13</sub> Methyl- and Ethyl-Branched Alkanes Liquids Abraham model solute descriptors kováts retention indices methylated alkanes ethylated alkanes |
| title | Determination of Abraham Model Solute Descriptors for 62 Additional C<sub>10</sub> through C<sub>13</sub> Methyl- and Ethyl-Branched Alkanes |
| title_full | Determination of Abraham Model Solute Descriptors for 62 Additional C<sub>10</sub> through C<sub>13</sub> Methyl- and Ethyl-Branched Alkanes |
| title_fullStr | Determination of Abraham Model Solute Descriptors for 62 Additional C<sub>10</sub> through C<sub>13</sub> Methyl- and Ethyl-Branched Alkanes |
| title_full_unstemmed | Determination of Abraham Model Solute Descriptors for 62 Additional C<sub>10</sub> through C<sub>13</sub> Methyl- and Ethyl-Branched Alkanes |
| title_short | Determination of Abraham Model Solute Descriptors for 62 Additional C<sub>10</sub> through C<sub>13</sub> Methyl- and Ethyl-Branched Alkanes |
| title_sort | determination of abraham model solute descriptors for 62 additional c sub 10 sub through c sub 13 sub methyl and ethyl branched alkanes |
| topic | Abraham model solute descriptors kováts retention indices methylated alkanes ethylated alkanes |
| url | https://www.mdpi.com/2673-8015/3/1/10 |
| work_keys_str_mv | AT ramyamotati determinationofabrahammodelsolutedescriptorsfor62additionalcsub10subthroughcsub13submethylandethylbranchedalkanes AT williameacree determinationofabrahammodelsolutedescriptorsfor62additionalcsub10subthroughcsub13submethylandethylbranchedalkanes |