Solvation Enthalpy for Disubstituted Benzene Isomers using Multiple Approaches

Abstract

Enthalpy of solvation is an essential parameter for knowing how to use chemicals in medicine and industrial sectors. There are some models in estimation solvation enthalpy using computational approaches. In this study, there are indicated various methods includes; additive scheme, solution calorimetry, molar refraction, and Abraham model in estimation enthalpy of solvation. Accordingly, disubstituted benzene compounds were employed for calculating solvation enthalpy to different solvents. By the way, it could be known the position affect as well as the solvent impact. Finally, the polarity and nonpolarity affects are interpreted with respect to the solvation enthalpy through the methods. Besides, in the present study, the isomer impact and polarity of substituted groups are also discussed.

Keywords

• Solvation enthalpy
• disubstituted benzene
• additive scheme
• Abraham model

Çoklu Yaklaşımlar Kullanılarak Disübstitüe Benzen İzomerleri için Çözünme Entalpisi

Abstract

Çözünme entalpisi, kimyasalların tıp ve endüstriyel sektörlerde nasıl kullanılacağını anlamak için temel bir parametredir. Hesaplamalı yaklaşımlar kullanılarak çözünme entalpisinin tahmininde kullanılan bazı modeller mevcuttur. Bu çalışmada, çözünme entalpisinin tahmininde kullanılan çeşitli yöntemler belirtilmiştir; bunlar arasında katkı şeması, çözelti kalorimetrisi, molar kırılma indisi ve Abraham modeli yer almaktadır. Buna göre, farklı çözücülere karşı çözünme entalpisini hesaplamak için disübstitüe benzenler kullanılmıştır. Bu arada, konum etkisinin yanı sıra çözücü etkisinin de bilinmesi mümkün olmuştur. Son olarak, yöntemler aracılığıyla polarite ve polarite olmamasının çözünme entalpisi üzerindeki etkileri yorumlanmıştır. Ayrıca, bu çalışmada, izomer etkisi ve sübstitüe grupların polaritesi tartışılmıştır.

Keywords

• Çözünme entalpisi
• disübstitüe benzen
• katkı şeması
• Abraham modeli

Supporting Institution

Salahaddin University-Erbil, college of science, department of chemistry

Ethical Statement

there is not conflicts interests in this study

Thanks

Salahaddin University-Erbil

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