Çoklu Doğrusal Regresyon Kullanılarak Monokarboksilik Asitlerin Bazı Termodinamik Özelliklerin Belirlenmesi

Yıl 2019, Cilt: 8 Sayı: 2, 466 - 471, 28.06.2019

Özge Çolakoğlu Havare

https://doi.org/10.17798/bitlisfen.500500

Cited By: 10

Öz

Topolojik indeksler, moleküler G grafı aracılığıyla
elde edilmiş moleküler yapının nümeriksel tanımlayıcısıdır. Topolojik
indeksler, yapı-özellik ilişkisi (QSPR), yapı-aktivite ilişkisi (QSAR) ve
kimya, nanoteknoloji ve farmakolojideki yapısal tasarım gibi moleküllerin
özelliklerini incelemek için kullanılır. Başlıca görevi QSAR / QSPR
modellerinde sayısal bir moleküler tanımlayıcı olarak çalışmaktır. Üstelik
kaynama noktası, buharlaşma ve kararlılık entalpisi gibi fizikokimyasal
özellikler, QSAR / QSPR modelleri ile öngörülebilir. Bu çalışmada, tek karbonlu
asitlerin termodinamik özelliklerini tahmin etmek için Forgotten topolojik
indeks, Forgotten coindex, max-min Rodeg indeksi ve ters toplam indeg indeksi
kullanılarak QSPR (Nicel Yapı - Özellik İlişkisi) modeli tasarlanmıştır.
Termodinamik özellikler ile topolojik indeksler arasındaki ilişki analizi çoklu
doğrusal regresyon yöntemi kullanılarak yapıldı.

Anahtar Kelimeler

Topolojik indeks, Forgotten topolojik indeks, Maks-min Rodeg topolojik indeks, Ters Toplam indeg indeks, Tek karbonlu asitler, QSPR

Determination of Some Thermodynamic Properties of Monocarboxylic Acids using Multiple Linear Regression

Öz

Topological
indices are the numerical descriptor of a molecular structure obtained via
molecular graph G. Topological indices are used for studying the properties of
molecules such as structure-property relationship (QSPR), structure-activity
relationship (QSAR) and structural design in chemistry, nanotechnology, and
pharmacology. Its main role is to work as a numerical molecular descriptor in
QSAR/QSPR models. Moreover, physicochemical properties such as boiling point,
enthalpy of vaporization, and stability could be envisaged by QSAR/QSPR models.
In this study, the QSPR (Quantitative Structure Property Relationship) model is
designed using the Forgotten topological index, the Forgotten coindex, the max-min
Rodeg index, and the inverse sum indeg index to predict the thermodynamic properties
of monocarboxylic acids. The relationship analysis between the thermodynamic
properties and the topological indices was done by using the multiple linear
regression method.

Anahtar Kelimeler

Topological index, Forgotten topological index, Max-min Rodeg index, Inverse sum indeg index, Monocarboxylic Acids, QSPR

Kaynakça

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