کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8513267 | 1556493 | 2018 | 54 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Estimation of Melting Points of Organics
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کلمات کلیدی
structure-property relationship (SPR)Crystallization - بلورسازیPhysical characterization - خصوصیات فیزیکیDrug-like properties - خواص داروییPhysicochemical properties - خواص فیزیکی و شیمیاییNonlinear Regression - رگرسیون غیرخطیPhysicochemical - فیزیکوشیمیاییPreformulation - پیش فرآیندCrystallinity - کریستالی شدن یا تبلور
موضوعات مرتبط
علوم پزشکی و سلامت
داروسازی، سم شناسی و علوم دارویی
اکتشاف دارویی
چکیده انگلیسی
Unified physicochemical property estimation relationships is a system of empirical and theoretical relationships that relate 20 physicochemical properties of organic molecules to each other and to chemical structure. Melting point is a key parameter in the unified physicochemical property estimation relationships scheme because it is a determinant of several other properties including vapor pressure, and solubility. This review describes the first-principals calculation of the melting points of organic compounds from structure. The calculation is based on the fact that the melting point, Tm, is equal to the ratio of the heat of melting, ÎHm, to the entropy of melting, ÎSm. The heat of melting is shown to be an additive constitutive property. However, the entropy of melting is not entirely group additive. It is primarily dependent on molecular geometry, including parameters which reflect the degree of restriction of molecular motion in the crystal to that of the liquid. Symmetry, eccentricity, chirality, flexibility, and hydrogen bonding, each affect molecular freedom in different ways and thus make different contributions to the total entropy of fusion. The relationships of these entropy determining parameters to chemical structure are used to develop a reasonably accurate means of predicting the melting points over 2000 compounds.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Pharmaceutical Sciences - Volume 107, Issue 5, May 2018, Pages 1211-1227
Journal: Journal of Pharmaceutical Sciences - Volume 107, Issue 5, May 2018, Pages 1211-1227
نویسندگان
Samuel H. Yalkowsky, Doaa Alantary,