Unknown

Dataset Information

0

Thermal Conductivity Estimation of Diverse Liquid Aliphatic Oxygen-Containing Organic Compounds Using the Quantitative Structure-Property Relationship Method.


ABSTRACT: Thermal conductivity is an essential thermodynamic data in chemical engineering applications. Liquid aliphatic oxygen-containing organic compounds are important organic intermediates and raw materials. As a result, estimating thermal conductivity of liquid aliphatic oxygen-containing organic compounds is of significance in industry production. In this study, the genetic function approximation method was applied to screen descriptors and develop a 6-descriptor linear quantitative structure-property relationship model. The entire data set of these compounds covering 1064 thermal conductivity values was divided into 694-member training set, 298-member test set, and 72-member prediction set. The average absolute relative deviation of the training set, test set, and prediction set were 4.14, 4.41, and 4.16%, respectively. Model validation and Y-randomization test proved that the developed model has goodness-of-fit, predictive power, and robustness. In addition, the applicability domain of the developed model was visualized by the Williams plot. This study can provide a convenient method to estimate the thermal conductivity for researchers in chemical engineering production.

SUBMITTER: Lu H 

PROVIDER: S-EPMC7178330 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

altmetric image

Publications

Thermal Conductivity Estimation of Diverse Liquid Aliphatic Oxygen-Containing Organic Compounds Using the Quantitative Structure-Property Relationship Method.

Lu Haixia H   Liu Wanqiang W   Yang Fan F   Zhou Hu H   Liu Fengping F   Yuan Hua H   Chen Guanfan G   Jiao Yinchun Y  

ACS omega 20200408 15


Thermal conductivity is an essential thermodynamic data in chemical engineering applications. Liquid aliphatic oxygen-containing organic compounds are important organic intermediates and raw materials. As a result, estimating thermal conductivity of liquid aliphatic oxygen-containing organic compounds is of significance in industry production. In this study, the genetic function approximation method was applied to screen descriptors and develop a 6-descriptor linear quantitative structure-proper  ...[more]

Similar Datasets

| S-EPMC7570973 | biostudies-literature
| S-EPMC8292902 | biostudies-literature
| S-EPMC4908600 | biostudies-literature
| S-EPMC10449012 | biostudies-literature
| S-EPMC5338550 | biostudies-literature
| S-EPMC6855199 | biostudies-literature
| S-EPMC10284114 | biostudies-literature
| S-EPMC7238540 | biostudies-literature
| S-EPMC4632039 | biostudies-literature
| S-EPMC10575537 | biostudies-literature