TY - JOUR
T1 - A modified scaled variable reduced coordinate (SVRC)-quantitative structure property relationship (QSPR) model for predicting liquid viscosity of pure organic compounds
AU - Lee, Seongmin
AU - Park, Kiho
AU - Kwon, Yunkyung
AU - Park, Tae Yun
AU - Yang, Dae Ryook
PY - 2017/7/25
Y1 - 2017/7/25
N2 - Liquid viscosity is an important physical property utilized in engineering designs for transportation and processing of fluids. However, the measurement of liquid viscosity is not always easy when the materials have toxicity and instability. In this study, a modified scaled variable reduced coordinate (SVRC)-quantitative structure property relationship (QSPR) model is suggested and analyzed in terms of its performance of prediction for liquid viscosity compared to the conventional SVRC-QSPR model and the other methods. The modification was conducted by changing the initial point from triple point to ambient temperature (293 K), and assuming that the liquid viscosity at critical temperature is 0 cP. The results reveal that the prediction performance of the modified SVRC-QSPR model is comparable to the other methods as showing 7.90% of mean absolute percentage error (MAPE) and 0.9838 of R2. In terms of both the number of components and the performance of prediction, the modified SVRC-QSPR model is superior to the conventional SVRC-QSPR model. Also, the applicability of the model is improved since the condition of the end points of the modified model is not so restrictive as the conventional SVRC-QSPR model.
AB - Liquid viscosity is an important physical property utilized in engineering designs for transportation and processing of fluids. However, the measurement of liquid viscosity is not always easy when the materials have toxicity and instability. In this study, a modified scaled variable reduced coordinate (SVRC)-quantitative structure property relationship (QSPR) model is suggested and analyzed in terms of its performance of prediction for liquid viscosity compared to the conventional SVRC-QSPR model and the other methods. The modification was conducted by changing the initial point from triple point to ambient temperature (293 K), and assuming that the liquid viscosity at critical temperature is 0 cP. The results reveal that the prediction performance of the modified SVRC-QSPR model is comparable to the other methods as showing 7.90% of mean absolute percentage error (MAPE) and 0.9838 of R2. In terms of both the number of components and the performance of prediction, the modified SVRC-QSPR model is superior to the conventional SVRC-QSPR model. Also, the applicability of the model is improved since the condition of the end points of the modified model is not so restrictive as the conventional SVRC-QSPR model.
KW - Liquid Viscosity
KW - Modeling
KW - Molecular Descriptor
KW - Property Estimation
KW - QSPR
KW - SVRC
UR - http://www.scopus.com/inward/record.url?scp=85025818285&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85025818285&partnerID=8YFLogxK
U2 - 10.1007/s11814-017-0173-3
DO - 10.1007/s11814-017-0173-3
M3 - Article
AN - SCOPUS:85025818285
SN - 0256-1115
SP - 1
EP - 10
JO - Korean Journal of Chemical Engineering
JF - Korean Journal of Chemical Engineering
ER -