| 학회 |
한국공업화학회 |
| 학술대회 |
2012년 봄 (05/09 ~ 05/11, 김대중컨벤션센터) |
| 권호 |
16권 1호 |
| 발표분야 |
지경부 성과발표 |
| 제목 |
QSPR Study for Dielectric Constants of Conjugated Organic Compounds |
| 초록 |
The QSPR models for dielectric constants of conjugated compounds was were generated from a data set of 141 organic compounds which have more than one double-single-double bond linkage in their structure. A subset of 116 compounds and another the other subset of 25 compounds were regarded as the training set for model generation and the test set for model validation, respectively. For the training set, the statistical regression model between the experimental dielectric constants and a total of 396 molecular characteristics descriptors was generated by using the genetic function algorithm approximation (GFA) algorithm. The best model shows R2 value of 0.93 for a training set of 116 compounds and also shows R2 value of 0.97 for a test set of 25 compounds. |
| 저자 |
최승훈 |
| 소속 |
(주)인실리코텍 |
| 키워드 |
conjugated organic compound; dielectric constant; QSPR
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| E-Mail |
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