Prediction of solvation enthalpy of gaseous organic compounds in propanol
- Авторлар: Golmohammadi H.1, Dashtbozorgi Z.2
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Мекемелер:
- Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch
- Young Researchers and Elite Club, Central Tehran Branch
- Шығарылым: Том 90, № 9 (2016)
- Беттер: 1806-1812
- Бөлім: Physical Chemistry of Solutions
- URL: https://journals.rcsi.science/0036-0244/article/view/168732
- DOI: https://doi.org/10.1134/S0036024416090119
- ID: 168732
Дәйексөз келтіру
Аннотация
The purpose of this paper is to present a novel way for developing quantitative structure-property relationship (QSPR) models to predict the gas-to-propanol solvation enthalpy (ΔHsolv) of 95 organic compounds. Different kinds of descriptors were calculated for each compound using the Dragon software package. The variable selection technique of replacement method (RM) was employed to select the optimal subset of solute descriptors. Our investigation reveals that the dependence of physical chemistry properties of solution on solvation enthalpy is nonlinear and that the RM method is unable to model the solvation enthalpy accurately. The results established that the calculated ΔHsolv values by SVM were in good agreement with the experimental ones, and the performances of the SVM models were superior to those obtained by RM model.
Авторлар туралы
Hassan Golmohammadi
Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch
Хат алмасуға жауапты Автор.
Email: hassan.gol@gmail.com
Иран, Tehran
Zahra Dashtbozorgi
Young Researchers and Elite Club, Central Tehran Branch
Email: hassan.gol@gmail.com
Иран, Tehran