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Joback Method
The Joback method, often named Joback–Reid method, predicts eleven important and commonly used pure component thermodynamic properties from molecular structure only. It is named after Kevin G. Joback in 1984 and developed it further with Robert C. Reid. The Joback method is an extension of the Lydersen method and uses very similar groups, formulas, and parameters for the three properties the Lydersen already supported (critical temperature, critical pressure, critical volume). Joback and Reid extended the range of supported properties, created new parameters and modified slightly the formulas of the old Lydersen method. Basic principles Group-contribution method The Joback method is a group-contribution method. These kinds of methods use basic structural information of a chemical molecule, like a list of simple functional groups, add parameters to these functional groups, and calculate thermophysical and transport properties as a function of the sum of group paramete ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Prediction
A prediction (Latin ''præ-'', "before," and ''dictum'', "something said") or forecast is a statement about a future event or about future data. Predictions are often, but not always, based upon experience or knowledge of forecasters. There is no universal agreement about the exact difference between "prediction" and " estimation"; different authors and disciplines ascribe different connotations. Future events are necessarily uncertain, so guaranteed accurate information about the future is impossible. Prediction can be useful to assist in making plans about possible developments. Opinion In a non-statistical sense, the term "prediction" is often used to refer to an informed guess or opinion. A prediction of this kind might be informed by a predicting person's abductive reasoning, inductive reasoning, deductive reasoning, and experience; and may be useful—if the predicting person is a knowledgeable person in the field. The Delphi method is a technique for elicitin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Methyl Group
In organic chemistry, a methyl group is an alkyl derived from methane, containing one carbon atom bonded to three hydrogen atoms, having chemical formula (whereas normal methane has the formula ). In formulas, the group is often abbreviated as Me. This hydrocarbon group occurs in many organic compounds. It is a very stable group in most molecules. While the methyl group is usually part of a larger molecule, bonded to the rest of the molecule by a single covalent bond (), it can be found on its own in any of three forms: methanide anion (), methylium cation () or methyl radical (). The anion has eight valence electrons, the radical seven and the cation six. All three forms are highly reactive and rarely observed. Methyl cation, anion, and radical Methyl cation The methylium cation () exists in the gas phase, but is otherwise not encountered. Some compounds are considered to be sources of the cation, and this simplification is used pervasively in organic chemistry. For ex ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ketone
In organic chemistry, a ketone is an organic compound with the structure , where R and R' can be a variety of carbon-containing substituents. Ketones contain a carbonyl group (a carbon-oxygen double bond C=O). The simplest ketone is acetone (where R and R' are methyl), with the formula . Many ketones are of great importance in biology and industry. Examples include many sugars (ketoses), many steroids, ''e.g.'', testosterone, and the solvent acetone. Nomenclature and etymology The word ''ketone'' is derived from ''Aketon'', an old German word for ''acetone''. According to the rules of IUPAC nomenclature, ketone names are derived by changing the suffix ''-ane'' of the parent alkane to ''-anone''. Typically, the position of the carbonyl group is denoted by a number, but traditional nonsystematic names are still generally used for the most important ketones, for example acetone and benzophenone. These nonsystematic names are considered retained IUPAC names, although some introdu ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Acetone
Acetone (2-propanone or dimethyl ketone) is an organic compound with the chemical formula, formula . It is the simplest and smallest ketone (). It is a colorless, highly Volatile organic compound, volatile, and flammable liquid with a characteristic pungent odor. Acetone is miscibility, miscible with properties of water, water and serves as an important organic solvent in industry, home, and laboratory. About 6.7 million tonnes were produced worldwide in 2010, mainly for use as a solvent and for production of methyl methacrylate and bisphenol A, which are precursors to widely used plastics.Acetone World Petrochemicals report, January 2010Stylianos Sifniades, Alan B. Levy, "Acetone" in Ullmann's Encyclopedia of Industrial Chemistry, Wiley-VCH, Weinheim, 2005. It is a common building block in organic chemistry. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Weight
A molecule is a group of two or more atoms that are held together by Force, attractive forces known as chemical bonds; depending on context, the term may or may not include ions that satisfy this criterion. In quantum physics, organic chemistry, and biochemistry, the distinction from ions is dropped and ''molecule'' is often used when referring to polyatomic ions. A molecule may be homonuclear, that is, it consists of atoms of one chemical element, e.g. two atoms in the oxygen molecule (O2); or it may be heteronuclear, a chemical compound composed of more than one element, e.g. water (molecule), water (two hydrogen atoms and one oxygen atom; H2O). In the kinetic theory of gases, the term ''molecule'' is often used for any gaseous particle regardless of its composition. This relaxes the requirement that a molecule contains two or more atoms, since the noble gases are individual atoms. Atoms and complexes connected by non-covalent interactions, such as hydrogen bonds or ionic ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Alkane
In organic chemistry, an alkane, or paraffin (a historical trivial name that also has other meanings), is an acyclic saturated hydrocarbon. In other words, an alkane consists of hydrogen and carbon atoms arranged in a tree structure in which all the carbon–carbon bonds are single. Alkanes have the general chemical formula . The alkanes range in complexity from the simplest case of methane (), where ''n'' = 1 (sometimes called the parent molecule), to arbitrarily large and complex molecules, like hexacontane () or 4-methyl-5-(1-methylethyl) octane, an isomer of dodecane (). The International Union of Pure and Applied Chemistry (IUPAC) defines alkanes as "acyclic branched or unbranched hydrocarbons having the general formula , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms". However, some sources use the term to denote ''any'' saturated hydrocarbon, including those that are either monocyclic (i.e. the cycloalkanes) or polycycl ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Dortmund Data Bank
The Dortmund Data Bank (short DDB) is a factual data bank for thermodynamic and thermophysical data. Its main usage is the data supply for process simulation where experimental data are the basis for the design, analysis, synthesis, and optimization of chemical processes. The DDB is used for fitting parameters for thermodynamic models like NRTL or UNIQUAC and for many different equations describing pure component properties, e.g., the Antoine equation for vapor pressures. The DDB is also used for the development and revision of predictive methods like UNIFAC and PSRK. Contents Mixture properties * Phase equilibria data ( vapor–liquid, liquid–liquid, solid–liquid), data on azeotropy and zeotropy * Mixing enthalpies * Gas solubilities * Activity coefficients at infinite dilution * Heat capacities and excess heat capacities * Volumes, densities, and excess volumes (volume effect of mixing) * Salt solubilities * Octanol-water partition coefficients * Criti ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Polynomial
In mathematics, a polynomial is a Expression (mathematics), mathematical expression consisting of indeterminate (variable), indeterminates (also called variable (mathematics), variables) and coefficients, that involves only the operations of addition, subtraction, multiplication and exponentiation to nonnegative integer powers, and has a finite number of terms. An example of a polynomial of a single indeterminate is . An example with three indeterminates is . Polynomials appear in many areas of mathematics and science. For example, they are used to form polynomial equations, which encode a wide range of problems, from elementary word problem (mathematics education), word problems to complicated scientific problems; they are used to define polynomial functions, which appear in settings ranging from basic chemistry and physics to economics and social science; and they are used in calculus and numerical analysis to approximate other functions. In advanced mathematics, polynomials are ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Lydersen Method
The Lydersen method is a group contribution method for the estimation of critical properties temperature (Critical temperature, ''T''c), pressure (Critical pressure, ''P''c) and volume (''V''c). The method is named after Aksel Lydersen who published it in 1955. The Lydersen method is the prototype for and ancestor of many new models like Joback method, Joback, Klincewicz method, Klincewicz, Ambrose, Gani-Constantinou and others. The Lydersen method is based in case of the critical temperature on the Guldberg rule which establishes a relation between the normal boiling point and the critical temperature. Equations Critical temperature :T_c=\frac Guldberg has found that a rough estimate of the normal boiling point ''T''b, when expressed in kelvins (i.e., as an absolute temperature), is approximately two-thirds of the critical temperature ''T''c. Lydersen uses this basic idea but calculates more accurate values. Critical pressure :P_c=\frac Critical volume :V_c\,=\,40+\ ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Viscosity
Viscosity is a measure of a fluid's rate-dependent drag (physics), resistance to a change in shape or to movement of its neighboring portions relative to one another. For liquids, it corresponds to the informal concept of ''thickness''; for example, syrup has a higher viscosity than water. Viscosity is defined scientifically as a force multiplied by a time divided by an area. Thus its SI units are newton-seconds per metre squared, or pascal-seconds. Viscosity quantifies the internal friction, frictional force between adjacent layers of fluid that are in relative motion. For instance, when a viscous fluid is forced through a tube, it flows more quickly near the tube's center line than near its walls. Experiments show that some stress (physics), stress (such as a pressure difference between the two ends of the tube) is needed to sustain the flow. This is because a force is required to overcome the friction between the layers of the fluid which are in relative motion. For a tube ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
