Inverse QSPR estimation of molar mass and unsaturation of FAME, BD, and blends from refractive index and speed of sound measurements
PA Sorichetti, SD Romano - Fuel, 2024 - Elsevier
Abstract Quantitative Structure-Properties Relationships (QSPR) are widely used for the
prediction of physical and chemical properties in many pure substances. They have also …
prediction of physical and chemical properties in many pure substances. They have also …
Quantitative Structure− Property Relationship (QSPR) Models for Boiling Points, Specific Gravities, and Refraction Indices of Hydrocarbons
Z Ha, Z Ring, S Liu - Energy & fuels, 2005 - ACS Publications
The relationship between physical properties (normal boiling point, specific gravity, and
refractive index) of hydrocarbons in the distillate boiling range and their molecular structures …
refractive index) of hydrocarbons in the distillate boiling range and their molecular structures …
Adjustable QSPRs for prediction of properties of long‐chain substances
The development of quantitative structure property relationships (QSPRs) with good
extrapolation capabilities for high carbon number (nC) substances in homologous series is …
extrapolation capabilities for high carbon number (nC) substances in homologous series is …
Prediction of physical–chemical properties of crude oils by 1H NMR analysis of neat samples and chemometrics
A Masili, S Puligheddu, L Sassu… - Magnetic Resonance …, 2012 - Wiley Online Library
In this work, we report the feasibility study to predict the properties of neat crude oil samples
from 300‐MHz NMR spectral data and partial least squares (PLS) regression models. The …
from 300‐MHz NMR spectral data and partial least squares (PLS) regression models. The …
Quantitative structure–property relationship model for hydrocarbon liquid viscosity prediction
G Cai, Z Liu, L Zhang, S Zhao, C Xu - Energy & Fuels, 2018 - ACS Publications
The liquid viscosity of hydrocarbon compounds is essential in the chemical engineering
process design and optimization. In this paper, we developed a quantitative structure …
process design and optimization. In this paper, we developed a quantitative structure …
Aromatic Ring Index (ARI): A characterization factor for nonpolar hydrocarbons from molecular weight and refractive index
Crude oils consist of tens of thousands of components belonging to various hydrocarbon
families, including n-alkanes, cyclo-alkanes, and aromatics. Because the experimental …
families, including n-alkanes, cyclo-alkanes, and aromatics. Because the experimental …
Molecular structural vector description and retention index of polycyclic aromatic hydrocarbons
S Liu, C Yin, S Cai, Z Li - Chemometrics and intelligent laboratory systems, 2002 - Elsevier
A molecular electronegativity–distance vector (MEDV) has been proposed to describe the
structure of polycyclic aromatic hydrocarbons (PAHs) and relate to their retention indices (RI) …
structure of polycyclic aromatic hydrocarbons (PAHs) and relate to their retention indices (RI) …
The development of a quantitative structure property relationship (QSPR) for the prediction of dielectric constants using neural networks
RC Schweitzer, JB Morris - Analytica chimica acta, 1999 - Elsevier
The use of quantitative structure property relationships (QSPRs) is proposed for the
calculation of dielectric constants. A data set of 497 compounds with a wide variety of …
calculation of dielectric constants. A data set of 497 compounds with a wide variety of …
Estimation of the liquid viscosity of organic compounds with a quantitative structure− property model
A QSPR (quantitative structure− property relationship) model for the estimation of the liquid
viscosity of a large variety of organic compounds was established using the CODESSA …
viscosity of a large variety of organic compounds was established using the CODESSA …
Prediction of physical properties of hydrocarbon mixtures by partial-least-squares calibration of carbon-13 nuclear magnetic resonance data
T Brekke, OM Kvalheim, E Sletten - Analytica chimica acta, 1989 - Elsevier
By using the partial-least-squares (PLS) method, bulk properties of 12-component synthetic
mixtures containing n-alkanes, iso-alkanes, cyclo-alkanes and aromatics are calibrated …
mixtures containing n-alkanes, iso-alkanes, cyclo-alkanes and aromatics are calibrated …