New empirical correlations for the prediction of critical properties and acentric factor of S-containing compounds
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- @Article{GHOMISHEH:2022:JSC,
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author = "Zahra Ghomisheh and Mohammad Amin Sobati and
Ali Ebrahimpoor Gorji",
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title = "New empirical correlations for the prediction of
critical properties and acentric factor of
{S}-containing compounds",
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journal = "Journal of Sulfur Chemistry",
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year = "2022",
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volume = "43",
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number = "3",
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pages = "327--351",
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month = jun,
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keywords = "genetic algorithms, genetic programming, Empirical
correlations, critical properties, S-containing
compounds, Enhanced Replacement Method (ERM), Genetic
programming (GP)",
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publisher = "Taylor & Francis",
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ISSN = "1741-5993",
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URL = "https://www.sciencedirect.com/science/article/pii/S1741599322000630",
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DOI = "doi:10.1080/17415993.2021.2017936",
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abstract = "In the present study, simple empirical correlations
have been developed to estimate the critical properties
(i.e. TC, PC, and VC) and acentric factor (omega) of
S-containing compounds. The variables of correlations
are a set of simple parameters, including normal
boiling point temperature (Tb), molecular weight (MW),
and the number of atoms and bonds. A comprehensive
dataset containing more than 130 S-containing
compounds, including thiophenes, sulfides, mercaptans,
siloxanes, and others, has been used for the model
development. The parameter selection of the models has
been carried out using the Enhanced Replacement Method.
Two specific linear and non-linear models have been
separately developed for each critical property and
omega. The genetic programming method was applied for
the development of the non-linear model. Statistical
evaluation of the developed models confirmed the
satisfactory capability of the models to predict the
critical properties and omega of new compounds. Indeed,
the values of the coefficient of determination (R2) of
the non-linear models for TC, PC, VC, and omega were
0.9690, 0.9076, 0.9890, and 0.9467, respectively. In
addition, the values of the average absolute relative
deviation (AARDpercent) of the non-linear models for
TC, PC, VC, and omega were 2.1677, 7.8375, 3.8919, and
9.9344, respectively.",
- }
Genetic Programming entries for
Zahra Ghomisheh
Mohammad Amin Sobati
Ali Ebrahimpoor Gorji
Citations