9/5/2023 0 Comments Chemistry calculator moles![]() The steps in a general procedure of QSPR model construction using molecular descriptors are outlined below. They are studied to predict the activity, toxicity, and other properties resulting from the chemical structures of compounds. Quantitative structure–property relationship (QSPR) models frequently use molecular descriptors. Many types of molecular descriptors have been developed, such as the number of carbon atoms molecular weight predictive values of LogP (XLogP, ALogP, etc.) properties calculated from two-dimensional (2D) structures (e.g., Eccentric Connectivity Index ) and three-dimensional (3D) structures (e.g., charged partial surface area (CPSA) ) and properties based on quantum mechanics (orbital energies of highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), etc.). Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software that can be utilized for cheminformatics studies, such as those on quantitative structure–property relationships.Ī molecular descriptor is defined as the “final result of a logical and mathematical procedure, which transforms chemical information encoded within a symbolic representation of a molecule into a useful number or the result of some standardized experiment”. Performance benchmark results show that Mordred is at least twice as fast as the well-known PaDEL-Descriptor and it can calculate descriptors for large molecules, which cannot be accomplished by other software. Mordred can be easily installed and used in the command line interface, as a web application, or as a high-flexibility Python package on all major platforms (Windows, Linux, and macOS). To address these issues, we propose Mordred, a developed descriptor-calculation software application that can calculate more than 1800 two- and three-dimensional descriptors. ![]() ![]() However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints. Various molecular-descriptor-calculation software programs have been developed. For question or remarks please contact us.Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. The molecular weight of elements refers to periodic table of elements.īOC Sciences cannot be held responsible for errors in the calculation, the program itself or the explanation. Note: N n means the number of relative element. MW= N 1xMW 1+N 2xMW 2+N 3xMW 3+…+N nxMW n 1 mol consists of exactly 6.02214076 * 10 23 molecules. Molar mass (molar weight) is the mass of one mole of a substance and is expressed in g/mol. (1 u is equal to 1/12 the mass of one atom of carbon-12) Molecular mass (molecular weight) is the mass of one molecule of a substance and is expressed in the unified atomic mass units (u). a pollution of 1 gram of benzene in a certain amount of water converts to NA/78.11≈ 7.7098 × 1021 molecules polluting that water! Using the above calculator you could find that e.g. Or 1 mole of a substance will contain Avogadro's number of that substance. The term "mole" is defined in that one mole of a substance with a molecular (or atomic) mass of one, will have a mass of 1 gram. Avogadro's number (N A) or Avogadro's constant (6.0221 x 10 23) is also important in this field. It is defined to be 1/12 of the mass of one atom of carbon-12 and in older works is also abbreviated as "amu". In related terms, another unit of mass often used is Dalton (Da) or unified atomic mass unit (u) when describing atomic masses and molecular masses. ![]() Molecular mass or molar mass are used in stoichiometry calculations in chemistry. To calculate molar mass of a chemical compound, please enter its chemical formula and click 'Calculate'.ĭefinitions of molecular mass, molecular weight, molar mass and molar weight: Instructions to calculate molar mass (molecular weight) of a chemical compound:
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