Quantitative Structure-Property Relationship (QSPR) Models for Boiling Points, Specific Gravities, and Refraction Indices of Hydrocarbons
作者： Zhanyao Ha , Zbigniew Ring , Shijie Liu
DOI: 10.1021/EF049903U
关键词: Mathematics 、 Specific gravity 、 Correlation coefficient 、 Boiling point 、 Mineralogy 、 Boiling 、 Regression analysis 、 Quantitative structure–activity relationship 、 Linear regression 、 Thermodynamics 、 Standard deviation
摘要: The relationship between physical properties (normal boiling point, specific gravity, and refractive index) of hydrocarbons in the distillate range their molecular structures was examined using CODESSA (Comprehensive Descriptors for Structural Statistical Analysis) program. Multiple linear regression equations with up to eight parameters were used develop predictive multilinear models. Six models index obtained saturate aromatic compounds separately. correlation coefficients (R2) all six >0.99, except model gravity aromatics, which had a coefficient R2 = 0.9881. standard deviations over 186-point training set 6.10 K, 0.007, 0.004 index, respectively. Those 200-point 6.30 0.008, 0.005, Leave-one-out cross-validatio...
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