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Properties physicochemical

Head A J and Sabbah R 1987 Enthalpy Recommended Reference Materials for the Realization of Physicochemical Properties ed K N Marsh (Oxford Blackwell)... [Pg.1919]

ChemSketch is a professional software package that is available free of charge from Advanced Chemistry Development Inc. (ACD). Besides the editor, it has several modules (ACD/Dictionary, ACD/Tautomers), extensions, and add-ins concerning the calculation of physicochemical properties, input of spectra and chromatograms, naming of molecules, and a viewer. [Pg.141]

Figure 2-128. Screenshot showing the three possible bond types of cyclohexane in ChemSketch V 5.0, atid various tools for calculating physicochemical properties. Figure 2-128. Screenshot showing the three possible bond types of cyclohexane in ChemSketch V 5.0, atid various tools for calculating physicochemical properties.
To get to know various databases covering the topics of bibliographic data, physicochemical properties, and spectroscopic, crystallographic, biological, structural, reaction, and patent data... [Pg.227]

A range of physicochemical properties such as partial atomic charges [9] or measures of the polarizabihty [10] can be calculated, for example with the program package PETRA [11]. The topological autocorrelation vector is invariant with respect to translation, rotation, and the conformer of the molecule considered. An alignment of molecules is not necessary for the calculation of their autocorrelation vectors. [Pg.411]

The QSPR/QSAR methodology can also be applied to materials and mixtures where no structural information is available. Instead of descriptors derived from the compound s structure, various physicochemical properties, including spectra, can be used. In particular, spectra are valuable in this context as they reflect the structure in a sensitive way. [Pg.433]

Furthermore, most physicochemical properties are related to interactions between a molecule and its environment. For instance, the partitioning between two phases is a temperature-dependent constant of a substance with respect to the solvent system. Equation (1) therefore has to be rewritten as a function of the molecular structure, C, the solvent, S, the temperature, X etc. (Eq. (2)). [Pg.488]

These few examples are of course a small and arbitrarily chosen set of methods for the calculation of log P values. Nevertheless, it is hoped that they demonstrate some basic principles in the prediction of a physicochemical property. [Pg.494]

An extensive series of studies for the prediction of aqueous solubility has been reported in the literature, as summarized by Lipinski et al. [15] and jorgensen and Duffy [16]. These methods can be categorized into three types 1 correlation of solubility with experimentally determined physicochemical properties such as melting point and molecular volume 2) estimation of solubility by group contribution methods and 3) correlation of solubility with descriptors derived from the molecular structure by computational methods. The third approach has been proven to be particularly successful for the prediction of solubility because it does not need experimental descriptors and can therefore be applied to collections of virtual compounds also. [Pg.495]

These first components of the autocorrelation coefficient of the seven physicochemical properties were put together with the other 15 descriptors, providing 22 descriptors. Pairwise correlation analysis was then performed a descriptor was eliminated if the correlation coefficient was equal or higher than 0.90, and four descriptors (molecular weight, the number of carbon atoms, and the first component of the 2D autocorrelation coefficient for the atomic polarizability and n-charge) were removed. This left 18 descriptors. [Pg.499]

The fundamental assumption of SAR and QSAR (Structure-Activity Relationships and Quantitative Structure-Activity Relationships) is that the activity of a compound is related to its structural and/or physicochemical properties. In a classic article Corwin Hansch formulated Eq. (15) as a linear frcc-cncrgy related model for the biological activity (e.g.. toxicity) of a group of congeneric chemicals [37, in which the inverse of C, the concentration effect of the toxicant, is related to a hy-drophobidty term, FI, an electronic term, a (the Hammett substituent constant). Stcric terms can be added to this equation (typically Taft s steric parameter, E,). [Pg.505]

Finding the adequate descriptor for the representation of chemical structures is one of the basic problems in chemical data analysis. Several methods have been developed in the most recent decades for the description of molecules including their chemical or physicochemical properties [1]. [Pg.515]

This coding is performed in three steps (cf Chapter 8) First the 3D coordinates of the atoms arc calculated using the structure generator CORINA (COoRdlNAtes). Subsequently the program PETRA (Parameter Estimation for the Treatment of Reactivity Applications) is applied for calculating physicochemical properties such as charge distribution and polarizability. The 3D information and the physicochemical atomic properties are then used to code the molecule. [Pg.531]

Lead structure According to Valler and Green s definition a lead structure is a representative of a compound series with sufficient potential (as measured by potency, selectivity, pharmacokinetics, physicochemical properties, absence of toxicity and novelty) to progress to a full drug development program [12]. [Pg.599]

Prediction of various physicochemical properties such as solubihty, lipophhicity log P, pfQ, number of H-donor and acceptor atoms, number of rotatable bonds, polar surface area), drug-likeness, lead-likeness, and pharmacokinetic properties (ADMET profile). These properties can be applied as a filter in the prescreening step in virtual screening. [Pg.605]

In this section, only salient features of the synthesis, physicochemical properties, and reactivity of major derivatives of 2-aminothiazole and 2-imino-4-thiazoline are summarized. Further details on each compound are found in associated references collected in Section VII. The synthetic methods reported in this section exclude heterocydization methods treated in Chapter II but given in specific references found in Section VII. [Pg.90]

Both 2-hydroxythiazoie and 2-mercaptothiazoIe have been studied to determine the position of the protomeric equilibrium 43 7 43a 43b (Scheme 17). Most studies indicate that form 43a is largely predominant in neutral solution for X = 0 and X=S (52-56, 887, 891). The basic principle is to compare a physical property of the investigated product with that of a model representative of each protomeric form. The similarity of physicochemical properties between the product and one of the model compounds is taken as evidence for the position of the protomeric equilibrium. The limits of such an approach have been discussed in detail elsewhere (57). [Pg.377]

COMPARISON OF TYPICAL PHYSICOCHEMICAL PROPERTIES OF A-4-THIAZOLINE-2-THJONE (Ii WITH THOSE OF 2-(METHYLTHIO)THIAZOLE (II) AND 3-METHYL-A-4-TH1AZO-LINE-2-THIONE (UIF... [Pg.378]

This chapter is an attempt to present the important results of studies of the synthesis, reactivity, and physicochemical properties of this series of compounds. The subject was surveyed by Bulka (3) in 1963 and by Klayman and Gunther (4) in 1973. Unlike the oxazoles and thiazoles. there are few convenient preparative routes to the selenazoles. Furthermore, the selenium intermediates are difficult to synthesize and are often extremely toxic selenoamides tend to decompose rapidly depositing metallic selenium. This inconvenience can be alleviated by choice of suitable reaction conditions. Finally, the use of selenium compounds in preparative reactions is often complicated by the fragility of the cycle and the deposition of metallic selenium. [Pg.219]

Various monomers have been studied for their physicochemical properties and electronic structures (320, 321). For example, a series of monomers can be synthesized following Mulvaney et al. (310) and then theoretical diagrams and degradation sites are studied (Table 111-61) (134). [Pg.398]

Flotation or froth flotation is a physicochemical property-based separation process. It is widely utilised in the area of mineral processing also known as ore dressing and mineral beneftciation for mineral concentration. In addition to the mining and metallurgical industries, flotation also finds appHcations in sewage treatment, water purification, bitumen recovery from tar sands, and coal desulfurization. Nearly one biUion tons of ore are treated by this process aimuaHy in the world. Phosphate rock, precious metals, lead, zinc, copper, molybdenum, and tin-containing ores as well as coal are treated routinely by this process some flotation plants treat 200,000 tons of ore per day (see Mineral recovery and processing). Various aspects of flotation theory and practice have been treated in books and reviews (1 9). [Pg.40]


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1.4- Thiazines physicochemical properties

A physicochemical properties

Acetonitrile physicochemical properties

Acyl- physicochemical properties from

American physicochemical properties

Amino acid-based surfactants physicochemical properties

Amino acids, physicochemical properties

Aminoglycosides physicochemical properties

Anesthetics physicochemical properties

Antidepressants physicochemical properties

Arylsulfohydrolase physicochemical properties

Atrazine physicochemical properties

Azines, theoretical studies of, physicochemical properties and reactivity

Benzodiazepines physicochemical properties

Bile acids physicochemical properties

Bioactive peptides physicochemical properties

Bulk physicochemical properties of emulsions

Capacity factor physicochemical properties

Carbamates physicochemical properties

Carbohydrates physicochemical properties

Carbon monoxide physicochemical properties

Carbon nanotubes physicochemical properties

Catalysts physicochemical properties

Cationic physicochemical properties

Cellulose acetate physicochemical properties

Chemical Classification and Physicochemical Properties

Chemical warfare agents physicochemical properties

Chemoinformatics physicochemical properties

Chlorine physicochemical properties

Collagen physicochemical properties

Colloidal Dispersion Systems—Physicochemical Properties

Colloidal silica physicochemical properties

Composition physicochemical properties

Computable molecular descriptors physicochemical properties

Computation physicochemical property

Considering Physicochemical Properties

Copper proteins physicochemical properties

Crude physicochemical properties

Data management physicochemical properties

Dendrimers physicochemical properties

Descriptors and Physicochemical Properties

Drug biotransformation physicochemical properties

Drug discovery physicochemical properties

Environmental fate physicochemical properties

Erythromycin physicochemical properties

Ester compounds physicochemical properties

Estradiol physicochemical properties

Fluorine, physicochemical properties

Foam properties physicochemical

Functional (physicochemical) properties of caseins

General Physicochemical Properties

High physicochemical property

High-Throughput Measurement of Physicochemical Properties

Honey composition and its relation with physicochemical properties

INDEX physicochemical properties

Immunoglobulins, physicochemical properties

Indomethacin physicochemical properties

Ionic liquids physicochemical properties

Ionic physicochemical property

Iontophoresis physicochemical properties

Isolation and physicochemical properties

Jones, R. A„ Physicochemical Properties

Lectin physicochemical properties

Less Common Physicochemical Properties Used to Predict Cation Toxicity

Like Physicochemical Properties

Lipids physicochemical properties

Lipoproteins, physicochemical properties

Macrolides physicochemical properties

Metabolism and Physicochemical Properties

Metabolites physicochemical properties

Methyl ethers physicochemical properties

Micelles physicochemical properties

Microorganisms physicochemical properties

Molecular descriptors physicochemical properties

Most Common Physicochemical Properties Used to Predict Cation Toxicity

N physicochemical properties

Nanomaterials physicochemical properties

Native physicochemical properties

Natural products physicochemical properties

Nerve agents physicochemical properties

Neural networks physicochemical property

Oral dosage form physicochemical property

Oral solid dosage forms physicochemical properties

Organic coatings properties, physicochemical

Organophosphorus physicochemical properties

Other Physicochemical Properties

Oxazoles physicochemical properties

Oxygen Physicochemical properties

PHYSICOCHEMICAL PROPERTIES OF ALKOXIDES REGULARITIES IN THE HOMOLOGOUS SERIES

PHYSICOCHEMICAL PROPERTIES OF THE VIRUS PARTICLES

Particle Adhesion in Relation to Physicochemical Properties of Paint and Varnish Coatings

Penicillin physicochemical properties

Peptides physicochemical properties

Permeability physicochemical properties

Pharmaceutical products physicochemical properties

Phenol physicochemical properties

Photochemistry Physicochemical properties

Physical and Physicochemical Properties of Perovskite Cathode Materials

Physicochemical Properties Based on Sequence

Physicochemical Properties Relevant to Diffusion

Physicochemical Properties Used to Predict Cation Binding

Physicochemical Properties Used to Predict Cation Biosorption

Physicochemical Properties and Formulation

Physicochemical Properties and Protein Binding

Physicochemical Properties and Reactivity

Physicochemical Properties and Safety Liabilities

Physicochemical Properties and Their Role in Determining Herbicide Transport

Physicochemical Properties in Drug Profiling

Physicochemical Properties of 1,2,3,4-Thiatriazoles

Physicochemical Properties of Active Carbons Used for Electrode Preparation

Physicochemical Properties of Amicarbazone

Physicochemical Properties of Azafulvalenes

Physicochemical Properties of Bile Acids

Physicochemical Properties of Biological Membranes

Physicochemical Properties of Carbon Materials A Brief Overview

Physicochemical Properties of Chitosan

Physicochemical Properties of Crystalline Materials

Physicochemical Properties of Drug

Physicochemical Properties of Drug Molecules

Physicochemical Properties of Elements

Physicochemical Properties of Food Emulsions

Physicochemical Properties of Gases Within Catalytic Pellets

Physicochemical Properties of Inorganic Citrates

Physicochemical Properties of Ionic Liquids

Physicochemical Properties of Ionic Liquids Melting Points and Phase Diagrams

Physicochemical Properties of Naphthyridines

Physicochemical Properties of Ophthalmic Viscosurgical Devices

Physicochemical Properties of Pollutants

Physicochemical Properties of Polymeric Materials

Physicochemical Properties of Propellants

Physicochemical Properties of Pyrolants

Physicochemical Properties of Silicone Oil

Physicochemical Properties of Spider Silk—An Approach to Nanostructure

Physicochemical Properties of Substances

Physicochemical Properties of Test Compounds

Physicochemical Property Characterization

Physicochemical and Biological Properties of Chitosan

Physicochemical and Functional Properties

Physicochemical and Kinetic Properties of Sulfohydrolases

Physicochemical and Pharmacologic Properties

Physicochemical and biopharmaceutical properties

Physicochemical cell surface properties

Physicochemical propertie

Physicochemical propertie

Physicochemical properties 1,1-dioxides

Physicochemical properties Subject

Physicochemical properties and

Physicochemical properties and natural occurrences

Physicochemical properties and preparation of microperoxidases

Physicochemical properties and purification of malate dehydrogenase

Physicochemical properties applications

Physicochemical properties atomic

Physicochemical properties benzoic acids

Physicochemical properties comparability testing

Physicochemical properties crystallinity

Physicochemical properties deviations from ideal

Physicochemical properties drugs

Physicochemical properties effect

Physicochemical properties effect chemical composition

Physicochemical properties effect degradability

Physicochemical properties environmental relevance

Physicochemical properties evaluation methods

Physicochemical properties ideal system

Physicochemical properties measurement

Physicochemical properties microemulsions

Physicochemical properties molecular

Physicochemical properties necessary

Physicochemical properties of

Physicochemical properties of -galactosidase

Physicochemical properties of azines

Physicochemical properties of drug candidates

Physicochemical properties of drugs in solution

Physicochemical properties of fluoride melts containing niobium

Physicochemical properties of fluoride melts containing tantalum

Physicochemical properties of food

Physicochemical properties of glucose oxidase

Physicochemical properties of lipids

Physicochemical properties of lysozyme

Physicochemical properties of micellar

Physicochemical properties of molten

Physicochemical properties of pectins

Physicochemical properties of peroxidase

Physicochemical properties of pyrroles

Physicochemical properties of singlet oxygen

Physicochemical properties of solvents

Physicochemical properties of surfactants and the stabilising ability

Physicochemical properties of the sample

Physicochemical properties of the solvents

Physicochemical properties optimization

Physicochemical properties organophosphorus pesticides

Physicochemical properties phosphorylation

Physicochemical properties poly

Physicochemical properties recombinant proteins

Physicochemical properties solid agents

Physicochemical properties, absorption

Physicochemical properties, minerals

Physicochemical properties, viii

Physicochemical properties/parameters

Physicochemical property prediction

Plasma substitutes physicochemical properties

Polyelectrolyte physicochemical properties

Polymer physicochemical properties

Polymeric nanoparticle physicochemical properties

Polysaccharides physicochemical properties

Polyurethanes physicochemical properties

Prediction of physicochemical properties

Preformulation stage physicochemical properties

Progesterone physicochemical properties

Properties physicochemical, of carbohydrates

Protease physicochemical properties

Protein physicochemical properties

Purification and Physicochemical Properties

Pyrroles physicochemical properties

Required Physicochemical Properties

Room-temperature ionic liquids physicochemical properties

Sample physicochemical properties

Sedatives physicochemical properties

Sequences physicochemical properties based

Silica, physicochemical properties

Single cell physicochemical properties

Slags physicochemical properties

Solvent physicochemical properties

Structural and Physicochemical Properties of Larch Arabinogalactan

Structure and Physicochemical Properties

Structure and Physicochemical Properties of Polyalkylsiloxane Monolayers Prepared onto the Solid Substrate

Structure, Chemical and Physicochemical Properties of Pyrazolines

Sulfonamides physicochemical properties

Sulfones physicochemical properties

Supercritical fluids physicochemical properties

Surface physicochemical properties

Surfactants physicochemical properties

Synthesis and Physicochemical Properties

Test physicochemical properties

Tetracycline physicochemical properties

Tetrazoles physicochemical properties

The Physicochemical Properties of RBP

The Physicochemical Properties of Solvents and Their Relevance to Electrochemistry

The Prediction of Physicochemical Properties

The Structure and Physicochemical Properties of Isoxazole Derivatives

Theoretical studies of physicochemical properties

Theoretical studies of, physicochemical properties and reactivity

Theory with Physicochemical Properties

Tocopherol physicochemical properties

Uncouplers physicochemical properties

Undesirable physicochemical properties

Using Co-crystals to Alter Physicochemical Properties of APIs

Virtual physicochemical properties

Vitamin physicochemical properties

Zeolite catalysts physicochemical properties

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