| 학회 |
한국화학공학회 |
| 학술대회 |
2016년 가을 (10/19 ~ 10/21, 대전컨벤션센터) |
| 권호 |
22권 2호, p.1653 |
| 발표분야 |
공정시스템 |
| 제목 |
Critical Pressure Prediction QSPR Model for Organic Compounds Including Oxygen, Sulfur, and Nitrogen |
| 초록 |
It is very difficult to determine various physical properties of chemicals through experiments because of the cost and the risk of handling hazardous substances. A reliable prediction of physicochemical property can be an alternative instead of experiments. In this research, we predicted critical pressure of organic compounds with QSPR model. The model shows high prediction performance and it stems from big number of organic samples to create the model, quantum mechanical calculation for 3D structure optimization, and proper descriptor selection algorithm. The best prediction performance for hydrocarbon group is 0.861 bar in average absolute error and that for nonhydrocarbon organic compounds group is 1.87 bar in average absolute error. |
| 저자 |
오지예1, 양대륙1, 박기호1, 김양수2, 박태윤2, 진윤태1
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| 소속 |
1고려대, 2(주)켐에쎈 |
| 키워드 |
화학 및 생물공정; 공정모델링
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| E-Mail |
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| 원문파일 |
초록 보기 |
