Formulas of Compounds and Percent Composition

2021 ◽  
pp. 19-30
Author(s):  
Christopher O. Oriakhi
Keyword(s):  
Empirical Formula ◽  
Molar Mass ◽  
Analytical Data ◽  
Molecular Formula ◽  
Chemical Formula ◽  
Unknown Compound ◽  
Percent Composition

Formulas of Compounds and Percent Composition describe the percent composition of compounds in terms of the number of constituent atoms and their masses. The empirical formula is presented as a way of obtaining the chemical formula of an unknown compound from analytical data. Further discussion shows the relation of molecular formula to empirical formula and molar mass.

In vitro anticancer and antibacterial potentials of selected medicinal plants and isolation and characterization of a natural compound from Withania coagulans

2022 ◽  
Vol 0 (0) ◽  
Author(s):  
Bassam Oudh Aljohny ◽  
Yasir Anwar ◽  
Shahid Ali Khan
Keyword(s):  
Fast Atom Bombardment ◽  
Nuclear Overhauser Effect ◽  
Multiple Bond ◽  
Correlation Spectroscopy ◽  
Molecular Formula ◽  
2D Nmr Spectroscopy ◽  
Unknown Compound ◽  
Isolation And Characterization ◽  
Withania Coagulans

Abstract In the current study, five different plants, Syzygium Cumini, Fagonia cretica, Acacia modesta, Withania coagulans, and Olea europaea aqueous extracts were prepared and applied against the anticancer and antibacterial activities. It was observed that O. Europaea extract shows the highest anticancer activity with cell viability of 21.5%. All the five plants extract was also used against the inhibition of Bacillus subtilis where O. Europaea extract shows a promising inhibitory activity of 3.2 cm followed by W. coagulans. Furthermore, W. coagulans was subjected to the process of column chromatography as a result a withanolide was isolated. The fast atom bombardment mass spectrometry (FAB-MS) and high resolution fast atom bombardment (HRFAB-MS) [M + 1] indicated molecular weight at m/z 453 and molecular formula C28H37O5. The UV–Vis. spectrum shows absorbance at 210 nm suggesting the presence of conjugated system, and Fourier-transform infrared spectroscopy (FTIR) was recorded to explore the functional groups. Similarly, 1D and 2D NMR spectroscopy techniques such as 1H, 13C NMR, correlation spectroscopy (COSY-45°), heteronuclear single quantum correlation (HSQC), heteronuclear multiple bond correlation (HMBC) and Nuclear Overhauser effect Spectroscopy (NOESY) techniques was carried out to determine the unknown natural product. The collective data of all these techniques established the structure of the unknown compound and recognized as a withanolide.

Al analogue of chayesite from a lamproite of Cancarix, SE Spain, and its crystal structure

2020 ◽  
Vol 196 (3) ◽  
pp. 193-198
Author(s):  
Natalia V. Zubkova ◽  
Nikita V. Chukanov ◽  
Christof Schäfer ◽  
Konstantin V. Van ◽  
Igor V. Pekov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Empirical Formula ◽  
Structure Refinement ◽  
Crystal Chemical ◽  
Chemical Formula ◽  
Crystal Chemical Formula ◽  
X Ray Diffraction ◽  
Se Spain ◽  
X Ray

Al analogue of chayesite (with Al > Fe3+) was found in a lamproite from Cancarix, SE Spain. The mineral forms green thick-tabular crystals up to 0.4 mm across in cavities. The empirical formula derived from EMP measurements and calculated on the basis of 17 Mg + Fe + Al + Si apfu is (K0.75 Na0.20 Ca0.11)Mg3.04 Fe0.99 Al1.18 Si11.80 O30. The crystal structure was determined from single crystal X-ray diffraction data ( R = 2.38%). The mineral is hexagonal, space group P 6/ mcc, a = 10.09199(12), c = 14.35079(19) Å, V = 1265.78(3) Å3, Z = 2. Fe is predominantly divalent. Al is mainly distributed between the octahedral A site and the tetrahedral T 2 site. The crystal chemical formula derived from the structure refinement is C (K0.73 Na0.16 Ca0.11)B (Na0.02)4 A(Mg0.42 Al0.29 Fe0.29)2 T 2(Mg0.71 Fe0.16 Al0.13)3 T 1(Si0.985 Al0.015)12 O30.

Fractionation, analysis, and PCA modeling of properties of four technical lignins for prediction of their application potential in binders

Holzforschung ◽  
2010 ◽  
Vol 64 (2) ◽  
Author(s):  
Richard J.A. Gosselink ◽  
Jan E.G. van Dam ◽  
Ed de Jong ◽  
Elinor L. Scott ◽  
Johan P.M. Sanders ◽  
...  
Keyword(s):  
Molar Mass ◽  
Analytical Data ◽  
Raw Material ◽  
Added Value ◽  
Chemical Compositions ◽  
Fractionation Analysis ◽  
Before And After ◽  
Application Potential ◽  
Soda Lignin ◽  
Technical Lignins

Abstract Functional properties of technical lignins need to be characterized in more detail to become a higher added value renewable raw material for the chemical industry. The suitability of a lignin from different plants or trees obtained by different technical processes can only be predicted for selected applications, such as binders, if reliable analytical data are available. In the present paper, structure dependent properties of four industrial lignins were analyzed before and after successive organic solvent extractions. The lignins have been fractionated according to their molar mass by these solvents extractions. Kraft and soda lignins were shown to have different molar mass distributions and chemical compositions. Lignin carbohydrate complexes are most recalcitrant for extraction with organic solvents. These poorly soluble complexes can consist of up to 34% of carbohydrates in soda lignins. Modeling by principle component analysis (PCA) was performed aiming at prediction of the application potential of different lignins for binder production. The lignins and their fractions could be classified in different clusters based on their properties, which are structure dependent. Kraft softwood lignins show the highest potential for plywood binder application followed by hardwood soda lignin and the fractions of Sarkanda grass soda lignin with medium molar mass. Expectedly, the softwood lignins contain the highest number of reactive sites in ortho positions to the phenolic OH group. Moreover, these lignins have a low level of impurities and medium molar mass.

The crystal structure of nonmetamict Nb-rich zirconolite-3T from the Eifel paleovolcanic region, Germany

2018 ◽  
Vol 233 (7) ◽  
pp. 463-468 ◽  
Author(s):  
Natalia V. Zubkova ◽  
Nikita V. Chukanov ◽  
Igor V. Pekov ◽  
Bernd Ternes ◽  
Willi Schüller ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Empirical Formula ◽  
Structural Model ◽  
Crystal Chemical ◽  
Single Crystal Xrd ◽  
Chemical Formula ◽  
Crystal Chemical Formula ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

Abstract The crystal structure of a Nb-rich zirconolite-3T from the Laach Lake volcano, Eifel, Germany, was studied by single-crystal XRD (R=0.0295). The mineral is trigonal, P3121; unit-cell dimensions are: a=7.3095(2), c=16.9604(5) Å, V=784.78(4) Å3. The empirical formula based on 14 O atoms (Z=3) is Ca1.28Ce0.31La0.14Nd0.12Pr0.06Th0.16 Zr1.94Hf0.04Ti1.74Nb1.22Fe0.72Mn0.28O14. The crystal-chemical formula based upon the structural model is: VIII(Ca0.70 Ce0.30)VIII(Ca0.58Ce0.32Th0.10)VII(Zr0.88Th0.04Hf0.02□0.06)2VII(□0.94 Zr0.06)2VI(Ti0.72Nb0.26Zr0.02)VI(Ti0.50Nb0.47Zr0.03)2IV(Fe0.355 Mn0.145)2O14 (Z=3).

Clinotobermorite, Ca5Si6(O,OH)18·5H2O, a new mineral from Fuka, Okayama Prefecture, Japan

1992 ◽  
Vol 56 (384) ◽  
pp. 353-358 ◽  
Author(s):  
C. Henmi ◽  
I. Kusachi
Keyword(s):  
Chemical Composition ◽  
Analytical Data ◽  
Unit Cell ◽  
Refractive Indices ◽  
New Mineral ◽  
Chemical Formula ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Okayama Prefecture ◽  
Stacking Disorder

AbstractClinotobermorite, Ca5Si6(O,OH)18·5H2O, has been found as a vein-forming mineral in gehlenitespurrite skarns at Fuka, Okayama Prefecture. It is associated with tobermorite, plombierite, apophyllite, and calcite. The clinotobermorite is colourless or white and occurs as tabular or acicular crystals. It is monoclinic with the space group Cc or C2/c. The unit cell dimensions are a 11.331, b 7.353, c 22.67 Å, β 96.59°. Microtwinning and stacking disorder on (001) are observed. On heating the clinotobermorite at 300°C the 002 spacing is reduced from 11.3 to 9.3 Å. Its refractive indices are α 1.575, β 1.580, γ 1.585, and the density 2.58 g/cm3 (meas.), 2.69 g/cm3 (calc). The Moh's hardness is 4.5. Calculation of the analytical data on the basis of six tetrahedral cations shows that this mineral has a simplified chemical formula Ca5.3Si6(O,OH,F)18·5H2O. The chemical composition and the unit cell are closely related to those of tobermorite. It is most likely that clinotobermorite is a low-temperature polymorph of tobermorite.

scholarly journals Crystal Chemistry of Stanfieldite, Ca7M2Mg9(PO4)12 (M = Ca, Mg, Fe2+), a Structural Base of Ca3Mg3(PO4)4 Phosphors

Crystals ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 464 ◽  
Author(s):  
Sergey N. Britvin ◽  
Maria G. Krzhizhanovskaya ◽  
Vladimir N. Bocharov ◽  
Edita V. Obolonskaya
Keyword(s):  
Crystal Structure ◽  
General Formula ◽  
Crystal Chemistry ◽  
Empirical Formula ◽  
Analytical Data ◽  
Main Group ◽  
Synthetic Analogue ◽  
Lunar Sample ◽  
Crystal Matrix ◽  
Structural Base

Stanfieldite, natural Ca-Mg-phosphate, is a typical constituent of phosphate-phosphide assemblages in pallasite and mesosiderite meteorites. The synthetic analogue of stanfieldite is used as a crystal matrix of luminophores and frequently encountered in phosphate bioceramics. However, the crystal structure of natural stanfieldite has never been reported in detail, and the data available so far relate to its synthetic counterpart. We herein provide the results of a study of stanfieldite from the Brahin meteorite (main group pallasite). The empirical formula of the mineral is Ca8.04Mg9.25Fe0.72Mn0.07P11.97O48. Its crystal structure has been solved and refined to R1 = 0.034. Stanfieldite from Brahin is monoclinic, C2/c, a 22.7973(4), b 9.9833(2), c 17.0522(3) Å, β 99.954(2)°, V 3822.5(1)Å3. The general formula of the mineral can be expressed as Ca7M2Mg7(PO4)12 (Z = 4), where the M = Ca, Mg, Fe2+. Stanfieldite from Brahin and a majority of other meteorites correspond to a composition with an intermediate Ca≈Mg occupancy of the M5A site, leading to the overall formula ~Ca7(CaMg)Mg9(PO4)12 ≡ Ca4Mg5(PO4)6. The mineral from the Lunar sample “rusty rock” 66095 approaches the M = Mg end member, Ca7Mg2Mg9(PO4)12. In lieu of any supporting analytical data, there is no evidence that the phosphor base with the formula Ca3Mg3(PO4)4 does exist.

Formulas of Compounds and Percent Composition

2009 ◽  
Author(s):  
Christopher O. Oriakhi
Keyword(s):  
Chemical Composition ◽  
Total Mass ◽  
Molar Mass ◽  
Formula Unit ◽  
Pain Reliever ◽  
Mass Percent ◽  
Percent Composition

Percent means “parts per 100” or “part divided by whole, multiplied by 100.” If the formula of a compound is known, one can easily calculate the mass percent of each element in the compound. By definition, the percent composition of a compound is the mass percent of each element in the compound. The molar mass represents 100% of the compound. % Element = Mass of element/Formula mass ×100 The following steps are helpful in calculating the percent composition if the formula of the compound is known. 1. Calculate the formula mass or molar mass of the compound 2. Calculate the percent composition by dividing the total mass of each element in the formula unit by the molar mass and multiplying by 100. Aspirin, which is commonly used as a pain reliever, has the chemical composition C9H8O4. Calculate the percent composition of aspirin.

Morimotoite, Ca3TiFe2+Si3O12, a new titanian garnet from Fuka, Okayama Prefecture, Japan

1995 ◽  
Vol 59 (394) ◽  
pp. 115-120 ◽  
Author(s):  
Chiyoko Henmi ◽  
Isao Kusachi ◽  
Kitinosuke Henmi
Keyword(s):  
Refractive Index ◽  
Total Pressure ◽  
Analytical Data ◽  
Unit Cell Dimension ◽  
Unit Cell ◽  
Chemical Formula ◽  
Low Oxygen ◽  
Space Group ◽  
Mohs Hardness ◽  
Okayama Prefecture

AbstractMorimotoite, Ca3TiFe2+Si3O12, has been found in contaminated rocks which are considered to be a kind of endoskarn at Fuka, Bitchu-Cho, Okayama Prefecture, Japan. Morimotoite is derived from andradite, , by the substitution Ti + Fe2+ = 2Fe3+. It is associated with calcite, vesuvianite, grossular, wollastonite, hematite, prehnite, fluorapatite, perovskite, zircon, baddeleyite and calzirtite. It is cubic with space group Ia3d. The unit cell dimension a is 12.162(3) Å. Its refractive index n is 1.995(2) and the density 3.75(2) g cm−3 (meas.), 3.80 g cm−3 (calc.). The Mohs' hardness is 7.5. Calculation of the analytical data on the basis of twelve oxygen atoms and eight cations shows that this mineral has a simplified chemical formula Ca3(Ti,Fe2+Fe3+)2(Si,Fe3+)3O12 where Ti > Fe2+ > 0.5. Morimotoite was synthesized at low oxygen fugacities, 650 and 700°C and 1 kbar total pressure.

First Italian occurrence of cumengéite from Vesuvius: crystal-structure refinement and revision of the chemical formula

2005 ◽  
Vol 69 (6) ◽  
pp. 1037-1045 ◽  
Author(s):  
G. Cruciani ◽  
P. Orlandi ◽  
M. Pasero ◽  
M. Russo
Keyword(s):  
Crystal Structure ◽  
Structural Study ◽  
Structure Refinement ◽  
Analytical Data ◽  
Water Molecules ◽  
Chemical Formula ◽  
X Ray Diffraction ◽  
Volcanic Origin ◽  
Xrd Pattern ◽  
New Formula

AbstractThe first Italian occurrence of cumengéite, a rare Pb and Cu hydroxychloride, is described from Vesuvius (Italy). Italian cumengéite has a volcanic origin (it occurs in the fumarole), which is unique for that mineral. The mineralogy of Vesuvius' fumarole is outlined briefly. A powder X-ray diffraction (XRD) pattern of cumengéite is presented. The crystal structure of cumengéite has been refined (R= 0.036) using single-crystal XRD data. Cumengéite is tetragonal, space groupI4/mmm,a15.1007(2),c24.4940(4) Å. In the structure of cumengéite there are five independent Pb atoms, which are linked to 6—9 anions in five different ways. The structural study revealed the presence of two independent and previously unobserved water molecules, and led to the revision of the accepted chemical formula for the mineral: the new formula is Cu20Pb21Cl42(OH)40·6H2O. Analytical data taken from the literature for cumengéite from Boléo, Mexico (the type locality), as well as a new structural study carried out on the type material confirmed the new formula.

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