Simplified molecular-input line-entry system
The simplified molecular-input line-entry system is a specification in form of a line notation for describing the structure of chemical species using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules, the original SMILES specification was initiated in the 1980s. It has since modified and extended. In 2007, a standard called OpenSMILES was developed in the open-source chemistry community. Other linear notations include the Wiswesser Line Notation, ROSDAL and SLN, the original SMILES specification was initiated by David Weininger at the USEPA Mid-Continent Ecology Division Laboratory in Duluth in the 1980s. The Environmental Protection Agency funded the project to develop SMILES. It has since modified and extended by others, most notably by Daylight Chemical Information Systems. In 2007, a standard called OpenSMILES was developed by the Blue Obelisk open-source chemistry community.
Other linear notations include the Wiswesser Line Notation, ROSDAL and SLN, in July 2006, the IUPAC introduced the InChI as a standard for formula representation. SMILES is generally considered to have the advantage of being slightly more human-readable than InChI, the term SMILES refers to a line notation for encoding molecular structures and specific instances should strictly be called SMILES strings. However, the term SMILES is used to refer to both a single SMILES string and a number of SMILES strings, the exact meaning is usually apparent from the context. The terms canonical and isomeric can lead to confusion when applied to SMILES. The terms describe different attributes of SMILES strings and are not mutually exclusive, typically, a number of equally valid SMILES strings can be written for a molecule. For example, CCO, OCC and CC all specify the structure of ethanol, algorithms have been developed to generate the same SMILES string for a given molecule, of the many possible strings, these algorithms choose only one of them.
This SMILES is unique for each structure, although dependent on the algorithm used to generate it. These algorithms first convert the SMILES to a representation of the molecular structure. A common application of canonical SMILES is indexing and ensuring uniqueness of molecules in a database, there is currently no systematic comparison across commercial software to test if such flaws exist in those packages. SMILES notation allows the specification of configuration at tetrahedral centers, and these are structural features that cannot be specified by connectivity alone and SMILES which encode this information are termed isomeric SMILES
The flash point is the lowest temperature at which vapours of a volatile material will ignite, when given an ignition source. The flash point may sometimes be confused with the autoignition temperature, the fire point is the lowest temperature at which the vapor will keep burning after being ignited and the ignition source removed. The fire point is higher than the point, because at the flash point the vapor may be reliably expected to cease burning when the ignition source is removed. The flash point is a characteristic that is used to distinguish between flammable liquids, such as petrol, and combustible liquids, such as diesel. It is used to characterize the fire hazards of liquids, all liquids have a specific vapor pressure, which is a function of that liquids temperature and is subject to Boyles Law. As temperature increases, vapor pressure increases, as vapor pressure increases, the concentration of vapor of a flammable or combustible liquid in the air increases. Hence, temperature determines the concentration of vapor of the liquid in the air.
The flash point is the lowest temperature at which there will be enough flammable vapor to induce ignition when a source is applied. There are two types of flash point measurement, open cup and closed cup. In open cup devices, the sample is contained in a cup which is heated and, at intervals. The measured flash point will vary with the height of the flame above the liquid surface and, at sufficient height. The best-known example is the Cleveland open cup, in both these types, the cups are sealed with a lid through which the ignition source can be introduced. Closed cup testers normally give lower values for the point than open cup and are a better approximation to the temperature at which the vapour pressure reaches the lower flammable limit. The flash point is an empirical measurement rather than a physical parameter. The measured value will vary with equipment and test protocol variations, including temperature ramp rate, time allowed for the sample to equilibrate, sample volume, methods for determining the flash point of a liquid are specified in many standards.
For example, testing by the Pensky-Martens closed cup method is detailed in ASTM D93, IP34, ISO2719, DIN51758, JIS K2265 and AFNOR M07-019. Determination of flash point by the Small Scale closed cup method is detailed in ASTM D3828 and D3278, EN ISO3679 and 3680, cEN/TR15138 Guide to Flash Point Testing and ISO TR29662 Guidance for Flash Point Testing cover the key aspects of flash point testing. Gasoline is a used in a spark-ignition engine
Nitration is a general class of chemical process for the introduction of a nitro group into an organic chemical compound. More loosely the term is applied incorrectly to the different process of forming nitrate esters between alcohols and nitric acid, as occurs in the synthesis of nitroglycerin. There are many industrial applications of nitration in the strict sense. Nitration reactions are used for the production of explosives, for example the conversion of guanidine to nitroguanidine. However, they are of importance as chemical intermediates and precursors. Millions of tons of nitroaromatics are produced annually, typical nitration syntheses apply so-called mixed acid, a mixture of concentrated nitric acid and sulfuric acids. This mixture produces the nitronium ion, which is the species in aromatic nitration. This active ingredient, which can be isolated in the case of nitronium tetrafluoroborate, in mixed-acid syntheses sulfuric acid is not consumed and hence acts as a catalyst as well as an absorbent for water.
In the case of nitration of benzene, the reaction is conducted at 50 °C, selectivity can be a challenge in nitrations because as a rule more than one compound may result but only one is desired, so alternative products act as contaminants or are simply wasted. Accordingly, it is desirable to design syntheses with suitable selectivity, for example, by controlling the reaction conditions, the substituents on aromatic rings affect the rate of this electrophilic aromatic substitution. Deactivating groups such as nitro groups have an electron-withdrawing effect. Such groups deactivate the reaction and directs the electrophilic nitronium ion to attack the aromatic meta position, deactivating meta-directing substituents include sulfonyl, cyano groups, keto and carboxylates. Nitration can be accelerated by activating groups such as amino and methyl groups amides and ethers resulting in para, the direct nitration of aniline with nitric acid and sulfuric acid, according to one source results in a 50/50 mixture of para and meta nitroaniline.
In this reaction the fast-reacting and activating aniline exists in equilibrium with the abundant but less reactive anilinium ion. According to another source a more controlled nitration of aniline starts with the formation of acetanilide by reaction with acetic anhydride followed by the actual nitration, because the amide is a regular activating group the products formed are the para and ortho isomers. Heating the reaction mixture is sufficient to hydrolyze the amide back to the nitrated aniline, in the Wolfenstein-Boters reaction, benzene reacts with nitric acid and mercury nitrate to give picric acid
In acid catalysis and base catalysis a chemical reaction is catalyzed by an acid or a base. The acid is the donor and the base is the proton acceptor, known as Bronsted-Lowry acid. Typical reactions catalyzed by proton transfer are esterfications and aldol reactions, in these reactions the conjugate acid of the carbonyl group is a better electrophile than the neutral carbonyl group itself. Catalysis by either acid or base can occur in two different ways, specific catalysis and general catalysis, acid catalysis is mainly used for organic chemical reactions. Many acids can function as sources for the protons, acid used for acid catalysis include hydrofluoric acid, phosphoric acid, toluenesulfonic acid, polystyrene sulfonate, heteropoly acids, zeolites. Strong acids catalyze the hydrolysis and transesterification of esters, e. g. for processing fats into biodiesel, in terms of mechanism, the carbonyl oxygen is susceptible to protonation, which enhances the electrophilicity at the carbonyl carbon.
In industrial scale chemistry, many processes are catalysed by solid acids, as heterogeneous catalysts, solid acids do not dissolve in the reaction medium. Well known examples include these oxides, which function as Lewis acids, silico-aluminates, sulfated zirconia, such acids are used in cracking. g. The combination of benzene and ethylene to give ethylbenzene, another major application is the rearrangement of cyclohexanone oxime to caprolactam. Many alkylamines are prepared by amination of alcohols, catalyzed by solid acids, in this role, the acid converts, OH−, a poor leaving group, into a good one. Thus acids are used to convert alcohols into other classes of compounds, such as thiols, two kinds of acid catalysis are recognized, specific acid catalysis and general acid catalysis. In specific acid catalysis, protonated solvent is the catalyst, the reaction rate is proportional to the concentration of the protonated solvent molecules SH+. The acid catalyst itself only contributes to the acceleration by shifting the chemical equilibrium between solvent S and AH in favor of the SH+ species.
This kind of catalysis is common for strong acids in polar solvents, S + AH → SH+ + A− For example, in an aqueous buffer solution the reaction rate for reactants R depends on the pH of the system but not on the concentrations of different acids. In general acid catalysis all species capable of donating protons contribute to reaction rate acceleration, the strongest acids are most effective. Reactions in which transfer is rate-determining exhibit general acid catalysis. Rate = − d d t = k 1 + k 2 + k 3 +, when keeping the pH at a constant level but changing the buffer concentration a change in rate signals a general acid catalysis. A constant rate is evidence for an acid catalyst
While Jmol has many features that Chime lacks, it does not claim to reproduce all Chime functions, most notably, Chime requires plug-in installation and Internet Explorer 6.0 or Firefox 2.0 on Microsoft Windows, or Netscape Communicator 4.8 on Mac OS9. Jmol requires Java installation and operates on a variety of platforms. For example, Jmol is fully functional in Mozilla Firefox, Internet Explorer, Google Chrome and Scriptable Molecular Graphics in Web Browsers without Java3D
International Standard Book Number
The International Standard Book Number is a unique numeric commercial book identifier. An ISBN is assigned to each edition and variation of a book, for example, an e-book, a paperback and a hardcover edition of the same book would each have a different ISBN. The ISBN is 13 digits long if assigned on or after 1 January 2007, the method of assigning an ISBN is nation-based and varies from country to country, often depending on how large the publishing industry is within a country. The initial ISBN configuration of recognition was generated in 1967 based upon the 9-digit Standard Book Numbering created in 1966, the 10-digit ISBN format was developed by the International Organization for Standardization and was published in 1970 as international standard ISO2108. Occasionally, a book may appear without a printed ISBN if it is printed privately or the author does not follow the usual ISBN procedure, this can be rectified later. Another identifier, the International Standard Serial Number, identifies periodical publications such as magazines, the ISBN configuration of recognition was generated in 1967 in the United Kingdom by David Whitaker and in 1968 in the US by Emery Koltay.
The 10-digit ISBN format was developed by the International Organization for Standardization and was published in 1970 as international standard ISO2108, the United Kingdom continued to use the 9-digit SBN code until 1974. The ISO on-line facility only refers back to 1978, an SBN may be converted to an ISBN by prefixing the digit 0. For example, the edition of Mr. J. G. Reeder Returns, published by Hodder in 1965, has SBN340013818 -340 indicating the publisher,01381 their serial number. This can be converted to ISBN 0-340-01381-8, the check digit does not need to be re-calculated, since 1 January 2007, ISBNs have contained 13 digits, a format that is compatible with Bookland European Article Number EAN-13s. An ISBN is assigned to each edition and variation of a book, for example, an ebook, a paperback, and a hardcover edition of the same book would each have a different ISBN. The ISBN is 13 digits long if assigned on or after 1 January 2007, a 13-digit ISBN can be separated into its parts, and when this is done it is customary to separate the parts with hyphens or spaces.
Separating the parts of a 10-digit ISBN is done with either hyphens or spaces, figuring out how to correctly separate a given ISBN number is complicated, because most of the parts do not use a fixed number of digits. ISBN issuance is country-specific, in that ISBNs are issued by the ISBN registration agency that is responsible for country or territory regardless of the publication language. Some ISBN registration agencies are based in national libraries or within ministries of culture, in other cases, the ISBN registration service is provided by organisations such as bibliographic data providers that are not government funded. In Canada, ISBNs are issued at no cost with the purpose of encouraging Canadian culture. In the United Kingdom, United States, and some countries, where the service is provided by non-government-funded organisations. Australia, ISBNs are issued by the library services agency Thorpe-Bowker
GHS hazard pictograms
Hazard pictograms form part of the international Globally Harmonized System of Classification and Labelling of Chemicals. Two sets of pictograms are included within the GHS, one for the labelling of containers and for workplace hazard warnings, either one or the other is chosen, depending on the target audience, but the two are not used together. The two sets of use the same symbols for the same hazards, although certain symbols are not required for transport pictograms. Transport pictograms come in variety of colors and may contain additional information such as a subcategory number. It has still to be implemented by the European Union in 2009, the following pictograms are included in the Worldwide Model Using but have not been incorporated into the GHS, ICZ and Catwallsh Hazcom Labelling because of the nature of the hazards. Globally Harmonized System of Classification and Labelling of Chemicals, New York and Geneva, United Nations,2007, ISBN 978-92-1-116957-7, ST/SG/AC. 10/30/Rev. Model Regulations, New York and Geneva, United Nations,2007, ISBN 978-92-1-139120-6, manual of Tests and Criteria, New York and Geneva, United Nations,2002, ISBN 92-1-139087-7, ST/SG/AC.
10/11/Rev.4 GHS pictogram gallery from the United Nations Economic Commission for Europe
These are limited to a single typographic line of symbols, which may include subscripts and superscripts. A chemical formula is not a name, and it contains no words. Although a chemical formula may imply certain simple chemical structures, it is not the same as a full chemical structural formula. Chemical formulas can fully specify the structure of only the simplest of molecules and chemical substances, the simplest types of chemical formulas are called empirical formulas, which use letters and numbers indicating the numerical proportions of atoms of each type. Molecular formulas indicate the numbers of each type of atom in a molecule. For example, the formula for glucose is CH2O, while its molecular formula is C6H12O6. This is possible if the relevant bonding is easy to show in one dimension, an example is the condensed molecular/chemical formula for ethanol, which is CH3-CH2-OH or CH3CH2OH. For reasons of structural complexity, there is no condensed chemical formula that specifies glucose, chemical formulas may be used in chemical equations to describe chemical reactions and other chemical transformations, such as the dissolving of ionic compounds into solution. A chemical formula identifies each constituent element by its chemical symbol, in empirical formulas, these proportions begin with a key element and assign numbers of atoms of the other elements in the compound, as ratios to the key element.
For molecular compounds, these numbers can all be expressed as whole numbers. For example, the formula of ethanol may be written C2H6O because the molecules of ethanol all contain two carbon atoms, six hydrogen atoms, and one oxygen atom. Some types of compounds, cannot be written with entirely whole-number empirical formulas. An example is boron carbide, whose formula of CBn is a variable non-whole number ratio with n ranging from over 4 to more than 6.5. When the chemical compound of the consists of simple molecules. These types of formulas are known as molecular formulas and condensed formulas. A molecular formula enumerates the number of atoms to reflect those in the molecule, so that the formula for glucose is C6H12O6 rather than the glucose empirical formula. However, except for very simple substances, molecular chemical formulas lack needed structural information, for simple molecules, a condensed formula is a type of chemical formula that may fully imply a correct structural formula.
For example, ethanol may be represented by the chemical formula CH3CH2OH
Sodium sulfide is the chemical compound with the formula Na2S, or more commonly its hydrate Na2S·9H2O. Both are colorless water-soluble salts that give strongly alkaline solutions, when exposed to moist air, Na2S and its hydrates emit hydrogen sulfide, which smells like rotten eggs. Some commercial samples are specified as Na2S·xH2O, where a percentage of Na2S is specified. Commonly available grades have around 60% Na2S by weight, which means that x is around 3, such technical grades of sodium sulfide have a yellow appearance owing to the presence of polysulfides. These grades of sodium sulfide are marketed as sodium sulfide flakes, although the solid is yellow, solutions of it are colorless. Na2S adopts the structure, which means that the Na+ centers occupy sites of the fluoride in the CaF2 framework. It is used in manufacturing as a sulfonation and sulfomethylation agent. It is used in the production of chemicals, sulfur dyes. It is used in applications including ore flotation, oil recovery, making dyes.
It is used for processing in liming operation as unhairing agent. Alkylation of sodium sulfide give thioethers, Na2S +2 RX → R2S +2 NaX Even aryl halides participate in this reaction, sodium sulfide reduces1, 3-dinitrobenzene derivatives to the 3-nitroanilines. Like sodium hydroxide, sodium sulfide is strongly alkaline and can cause skin burns, acids react with it to rapidly produce hydrogen sulfide, which is highly toxic
An isomer is a molecule with the same molecular formula as another molecule, but with a different chemical structure. That is, isomers contain the number of atoms of each element. Isomers do not necessarily share similar properties, unless they have the functional groups. There are two forms of isomerism, structural isomerism and stereoisomerism. In structural isomers, sometimes referred to as constitutional isomers, the atoms, Structural isomers have different IUPAC names and may or may not belong to the same functional group. For example, two position isomers would be 2-fluoropropane and 1-fluoropropane, illustrated on the side of the diagram above. In skeletal isomers the main chain is different between the two isomers. This type of isomerism is most identifiable in secondary and tertiary alcohol isomers, tautomers are structural isomers that spontaneously interconvert with each other, even when pure. They have different chemical properties and, as a consequence, distinct reactions characteristic to each form are observed, if the interconversion reaction is fast enough, tautomers cannot be isolated from each other.
An example is when they differ by the position of a proton, such as in keto/enol tautomerism, there is, another isomer of C3H8O that has significantly different properties, methoxyethane. Unlike the isomers of propanol, methoxyethane has an oxygen connected to two carbons rather than to one carbon and one hydrogen. Methoxyethane is an ether, not an alcohol, because it lacks a hydroxyl group and propyne are examples of isomers containing different bond types. Propadiene contains two double bonds, whereas propyne contains one triple bond, in stereoisomers the bond structure is the same, but the geometrical positioning of atoms and functional groups in space differs. This class includes enantiomers which are non-superposable mirror-images of each other, and diastereomers, enantiomers always contain chiral centers and diastereomers often do, but there are some diastereomers that neither are chiral nor contain chiral centers. Another type of isomer, conformational isomers, may be rotamers, for example, ortho- position-locked biphenyl systems have enantiomers. E/Z isomers, which have restricted rotation at a bond, are configurational isomers.
They are classified as diastereomers, whether or not they contain any chiral centers, e/Z notation depicts absolute stereochemistry, which is an unambiguous descriptor based on CIP priorities. Cis–trans isomers are used to describe any molecules with restricted rotation in the molecule, for molecules with C=C double bonds, these descriptors describe relative stereochemistry only based on group bulkiness or principal carbon chain, and so can be ambiguous
The density, or more precisely, the volumetric mass density, of a substance is its mass per unit volume. The symbol most often used for density is ρ, although the Latin letter D can be used. Mathematically, density is defined as mass divided by volume, ρ = m V, where ρ is the density, m is the mass, and V is the volume. In some cases, density is defined as its weight per unit volume. For a pure substance the density has the numerical value as its mass concentration. Different materials usually have different densities, and density may be relevant to buoyancy, purity and iridium are the densest known elements at standard conditions for temperature and pressure but certain chemical compounds may be denser. Thus a relative density less than one means that the floats in water. The density of a material varies with temperature and pressure and this variation is typically small for solids and liquids but much greater for gases. Increasing the pressure on an object decreases the volume of the object, increasing the temperature of a substance decreases its density by increasing its volume.
In most materials, heating the bottom of a results in convection of the heat from the bottom to the top. This causes it to rise relative to more dense unheated material, the reciprocal of the density of a substance is occasionally called its specific volume, a term sometimes used in thermodynamics. Density is a property in that increasing the amount of a substance does not increase its density. Archimedes knew that the irregularly shaped wreath could be crushed into a cube whose volume could be calculated easily and compared with the mass, upon this discovery, he leapt from his bath and ran naked through the streets shouting, Eureka. As a result, the term eureka entered common parlance and is used today to indicate a moment of enlightenment, the story first appeared in written form in Vitruvius books of architecture, two centuries after it supposedly took place. Some scholars have doubted the accuracy of this tale, saying among other things that the method would have required precise measurements that would have been difficult to make at the time, from the equation for density, mass density has units of mass divided by volume.
As there are units of mass and volume covering many different magnitudes there are a large number of units for mass density in use. The SI unit of kilogram per metre and the cgs unit of gram per cubic centimetre are probably the most commonly used units for density.1,000 kg/m3 equals 1 g/cm3. In industry, other larger or smaller units of mass and or volume are often more practical, see below for a list of some of the most common units of density