Tool for group contribution methods – computational fragmentation

2010 ◽  
Vol 75 (4) ◽  
pp. 393-404 ◽  
Author(s):  
Zdeňka Kolská ◽  
Pavel Petrus
Keyword(s):  
New Record ◽  
Chemical Properties ◽  
Group Contribution ◽  
Halogenated Hydrocarbons ◽  
Group Contribution Method ◽  
Chemical Structures ◽  
Computational Program ◽  
Physico Chemical ◽  
Group Contribution Methods

Group contribution methods are presently one of the universal and the most frequently used approach to estimate many physico-chemical properties of compounds. One of the important steps in development of group contribution method is a correct division of chemical structures of compounds into defined structural fragments. Computational program dividing automatically chemical structures of compounds (hydrocarbons and halogenated hydrocarbons) into structural fragments are now presented. For description of chemical structures of compounds and structural fragments we used SMILES format. New database of fragments and new record of fragments were created.

Topological characterization of dendrimer, benzenoid, and nanocone

2018 ◽  
Vol 74 (1-2) ◽  
pp. 35-43
Author(s):  
Wei Gao ◽  
Muhammad Kamran Siddiqui ◽  
Najma Abdul Rehman ◽  
Mehwish Hussain Muhammad
Keyword(s):  
Chemical Properties ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Zagreb Index ◽  
Topological Characterization ◽  
Complex Molecules ◽  
Chemical Structures ◽  
Physico Chemical ◽  
Quantitative Structure Activity Relationships

Abstract Dendrimers are large and complex molecules with very well defined chemical structures. More importantly, dendrimers are highly branched organic macromolecules with successive layers or generations of branch units surrounding a central core. Topological indices are numbers associated with molecular graphs for the purpose of allowing quantitative structure-activity relationships. These topological indices correlate certain physico-chemical properties such as the boiling point, stability, strain energy, and others, of chemical compounds. In this article, we determine hyper-Zagreb index, first multiple Zagreb index, second multiple Zagreb index, and Zagreb polynomials for hetrofunctional dendrimers, triangular benzenoids, and nanocones.

Acute Inhalation Toxicity of Some Halogenated and Non-halogenated Hydrocarbons

1982 ◽  
Vol 1 (3) ◽  
pp. 239-247 ◽  
Author(s):  
D.G. Clark ◽  
D.J. Tinston
Keyword(s):  
Chemical Properties ◽  
Degree Of Saturation ◽  
Halogenated Hydrocarbons ◽  
Inhalation Toxicity ◽  
Saturated Vapour Pressure ◽  
Physico Chemical ◽  
Wide Range ◽  
The Central Nervous System ◽  
Thermodynamic Scale ◽  
Rat Cns

1 The relative potency of effect of a wide range of halogenated and unsubstituted hydrocarbons on the central nervous system (CNS) and the heart of experimental animals have been determined. 2 The chemicals used caused either stimulation or depression of the rat CNS after 10 minutes' inhalation of concentrations ranging from 0.24% to > 80% (v/v), and cardiac sensitization in dogs after 5 minutes' inhalation of 0.12% to approximately 80% (v/v). 3 The toxicity could not be correlated with chemical structure, molecular weight, the presence or absence of various halogen atoms or the degree of saturation, but it was inversely related to the saturated vapour pressure. When the results were expressed on a thermodynamic scale the chemicals had similar potencies at relative saturations of 0.004 to 0.04 4 It is suggested that the effects of these chemicals on the CNS and the heart are probably structurally non-specific, and the chemicals may be regarded as physical toxicants whose effects are predictable from their physico-chemical properties.

scholarly journals PB-5266 A, B and C, new monobactams. II Physico-chemical properties and chemical structures.

1987 ◽  
Vol 40 (2) ◽  
pp. 139-144 ◽  
Author(s):  
TOSHIYUKI KATO ◽  
HIROSHI HINOO ◽  
YOSHIHIRO TERUI ◽  
JUNKO NISHIKAWA ◽  
Yuzo NAKAGAWA ◽  
...  
Keyword(s):  
Chemical Properties ◽  
Chemical Structures ◽  
Physico Chemical

scholarly journals Mer-A2026A and B, Novel Piericidins with Vasodilating Effect. II. Physico-Chemical Properties and Chemical Structures.

1995 ◽  
Vol 48 (2) ◽  
pp. 103-105 ◽  
Author(s):  
KAICHIRO KOMINATO ◽  
YOSHIO WATANABE ◽  
SHIN-ICHI HIRANO ◽  
TOMOYUKI KIOKA ◽  
TADASHI TERASAWA ◽  
...  
Keyword(s):  
Chemical Properties ◽  
Chemical Structures ◽  
Physico Chemical ◽  
Vasodilating Effect

scholarly journals Multiplicative topological indices of honeycomb derived networks

Open Physics ◽  
2019 ◽  
Vol 17 (1) ◽  
pp. 16-30
Author(s):  
Jiang-Hua Tang ◽  
Mustafa Habib ◽  
Muhammad Younas ◽  
Muhammad Yousaf ◽  
Waqas Nazeer
Keyword(s):  
Graph Theory ◽  
Structural Properties ◽  
Chemical Properties ◽  
Vital Role ◽  
Topological Indices ◽  
Chemical Graph ◽  
Chemical Structures ◽  
Chemical Graph Theory ◽  
Physico Chemical

Abstract Topological indices are the numerical values associated with chemical structures that correlate physico-chemical properties with structural properties. There are various classes of topological indices such as degree based topological indices, distance based topological indices and counting related topological indices. Among these classes, degree based topological indices are of great importance and play a vital role in chemical graph theory, particularly in chemistry. In this report, we have computed the multiplicative degree based topological indices of honeycomb derived networks of dimensions I, 2, 3 and 4.

scholarly journals Actinopyrones A, B and C, new physiologically active substances. II. Physico-chemical properties and chemical structures.

1986 ◽  
Vol 39 (1) ◽  
pp. 38-43 ◽  
Author(s):  
KENICHI YANO ◽  
KOUICHI YOKOI ◽  
JUNICHI SATO ◽  
JUNJI OONO ◽  
TADAYUKI KOUDA ◽  
...  
Keyword(s):  
Chemical Properties ◽  
Chemical Structures ◽  
Physico Chemical ◽  
Physiologically Active Substances ◽  
Active Substances

ChemInform Abstract: Mer-A2026A and B, Novel Piericidins with Vasodilating Effect. Part 2. Physico-Chemical Properties and Chemical Structures.

ChemInform ◽  
2010 ◽  
Vol 26 (42) ◽  
pp. no-no
Author(s):  
K. KOMINATO ◽  
Y. WATANABE ◽  
S.-I. HIRANO ◽  
T. KIOKA ◽  
T. TERASAWA ◽  
...  
Keyword(s):  
Chemical Properties ◽  
Chemical Structures ◽  
Physico Chemical ◽  
Vasodilating Effect

Ionic Liquids as Lubricants in Steel-Steel Contacts

2007 ◽  
Author(s):  
N. Doerr ◽  
A. Schneider
Keyword(s):  
Thermal Stability ◽  
Ionic Liquids ◽  
Friction And Wear ◽  
Chemical Properties ◽  
Wear Behaviour ◽  
Chemical Structures ◽  
Physico Chemical ◽  
New Generation

A new generation of lubricants based on pure ionic liquids of varying chemical structures has been evaluated in this work. Friction and wear behaviour of these ionic liquids have been investigated by an oscillating friction and wear tester with ball-on-disk geometry. Tribological experiments have been performed at 30, 100 and 170 °C and results have been compared with three reference lubricants. Ionic liquids were found to be partly superior to the reference lubricants. The chosen ionic liquids were assessed being acceptable to excellent regarding long-term thermal stability at 100 °C. At 150 °C a few ionic liquids still fulfilled requirements of negligible degradation characterized by low evaporation rates and constant physico-chemical properties. Furthermore results clearly showed that the choice of anion and cation is decisive for physico-chemical, tribological and long-term behaviour of ionic liquids.

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