The Relationship Between Molecular Symmetry and Physicochemical Properties Involving Boiling and Melting of Organic Compounds.

Objective And Methods: The reliable estimation of phase transition physicochemical properties such as boiling and melting points can be valuable when designing compounds with desired physicochemical properties. This study explores the role of external rotational symmetry in determining boiling and melting points of select organic compounds. Using experimental data from the literature, the entropies of boiling and fusion were obtained for 541 compounds.

Machine learning transition temperatures from 2D structure.

A priori knowledge of physicochemical properties such as melting and boiling could expedite materials discovery. However, theoretical modeling from first principles poses a challenge for efficient virtual screening of potential candidates. As an alternative, the tools of data science are becoming increasingly important for exploring chemical datasets and predicting material properties.

Effect of pH and Ionic Strength on the Solubility of Quinoline: Back-to-Basics.

The interest of quinoline as a contaminant agent and as scaffold for the development of new therapeutic agent warrants to revisit the pH-solubility behavior of quinoline (Q) and quinoline derivatives (Q-derivatives) with possible salting-out effect. Q is a weak base with potential hazard upon exposure that may be occupational by inhalation or ingestion of or dermal exposure to particulates in certain industries; or simply by inhalation of cigarette smoke. In contrast, quinoline and its derivatives are useful in diverse therapeutic applications such as anticancer, antiseptic, antipyretic, antiviral, and antimalarial.

Estimation of Melting Points of Organics.

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.

A rule of unity for human intestinal absorption 3: Application to pharmaceuticals.

The rule of unity is based on a simple absorption parameter, Π, that can accurately predict whether or not an orally administered drug will be well absorbed or poorly absorbed. The intrinsic aqueous solubility and octanol-water partition coefficient, along with the drug dose are used to calculate Π. We show that a single delineator value for Π exist that can distinguish whether a drug is likely to be well absorbed (FA ≥ 0.