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Related Concept Videos

Aldehydes and Ketones with Water: Hydrate Formation01:20

Aldehydes and Ketones with Water: Hydrate Formation

An oxygen-based nucleophile, like water, can undergo addition reactions with aldehydes and ketones. The reaction leads to the formation of hydrates, also referred to as 1,1-diols or geminal diols.
The formation of hydrates is a reversible reaction. Hydrate formation is influenced by steric and electronic factors accompanying the alkyl substituents on the carbonyl group: The rate of hydrate formation increases with a decrease in the number of alkyl groups attached to the carbonyl carbon. Hence,...
Alkynes to Aldehydes and Ketones: Acid-Catalyzed Hydration02:40

Alkynes to Aldehydes and Ketones: Acid-Catalyzed Hydration

Introduction
Analogous to alkenes, alkynes also undergo acid-catalyzed hydration. While the addition of water to an alkene gives an alcohol, hydration of alkynes produces different products such as aldehydes and ketones.
Entropy and Solvation02:05

Entropy and Solvation

The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ ≥ 15); an...
Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism01:21

Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism

Polymorphism refers to the existence of a drug substance in multiple crystalline forms, known as polymorphs. Recently, this term has been expanded to include solvates (forms containing a solvent), amorphous forms (non-crystalline forms), and desolvated solvates (forms from which the solvent has been removed).
Some polymorphic crystals possess lower aqueous solubility than their amorphous counterparts, leading to incomplete absorption. For instance, the oral suspension of Chloramphenicol, which...
Formation of Halohydrin from Alkenes02:41

Formation of Halohydrin from Alkenes

An alkene, such as propene, reacts with bromine in the presence of water to yield a halohydrin. Halohydrins contain a halogen and a hydroxyl group attached to adjacent carbons. When the halogen is bromine, it is called a bromohydrin, while a chlorohydrin has chlorine as the halogen.
Regioselectivity and Stereochemistry of Acid-Catalyzed Hydration02:34

Regioselectivity and Stereochemistry of Acid-Catalyzed Hydration

The rate of acid-catalyzed hydration of alkenes depends on the alkene's structure, as the presence of alkyl substituents at the double bond can significantly influence the rate.

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Methane Hydrate Crystallization on Sessile Water Droplets
08:46

Methane Hydrate Crystallization on Sessile Water Droplets

Published on: May 26, 2021

Exploring the formation of multiple layer hydrates for a complex pharmaceutical compound.

Xin S Zhao1, J Ilja Siepmann, Wei Xu

  • 1Department of Chemistry, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455, USA.

The Journal of Physical Chemistry. B
|April 9, 2009
PubMed
Summary

Particle-based simulations predict hydrate formation for pharmaceutical compound A. This research accurately models five crystalline forms, aiding in preventing tablet cracking at high humidity.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Crystallography

Background:

  • Pharmaceutical compound A exhibits five crystalline forms, varying in hydration state from anhydrous to pentahydrate.
  • Higher hydrates of compound A can lead to lattice expansion, causing tablet cracking under humid conditions.

Purpose of the Study:

  • To investigate the hydrate formation of pharmaceutical compound A as a function of humidity using particle-based simulations.
  • To predict the existence of different hydrate forms and their structural characteristics.

Main Methods:

  • Utilized Monte Carlo simulations in isobaric-isothermal and Gibbs ensembles.
  • Employed transferable force fields not previously parametrized for compound A.
  • Focused on particle-based simulation techniques to model hydrate formation.

Main Results:

  • The simulation strategy successfully predicted satisfactory crystal structures for the anhydrate and pentahydrate forms.
  • The model accurately predicted the existence of all five known hydrate forms of compound A.
  • The simulations explored hydrate formation across a range of humidity conditions.

Conclusions:

  • Particle-based simulations, specifically Monte Carlo methods with transferable force fields, are effective for predicting hydrate formation in pharmaceutical compounds.
  • This approach can accurately model various hydrate states and aid in understanding phenomena like tablet cracking.