Compound-class specific estimation of solid organic compound vapour pressure and aqueous solubility from simple molecular structure descriptors and the temperature of melting

Chemosphere ◽  
2009 ◽  
Vol 77 (6) ◽  
pp. 838-841 ◽  
Author(s):  
Paul C.M. van Noort
Keyword(s):  
Molecular Structure ◽  
Organic Compound ◽  
Vapour Pressure ◽  
Aqueous Solubility

On the relation between isotope effects on vapour pressure and molecular structure

1963 ◽  
Vol 60 ◽  
pp. 52-55
Author(s):  
István Kiss ◽  
Lajos Matus ◽  
István Opauszky
Keyword(s):  
Molecular Structure ◽  
Vapour Pressure ◽  
Isotope Effects

Aqueous Solubility and Related Thermodynamic Functions of Nonaromatic Hydrocarbons as a Function of Molecular Structure

2004 ◽  
Vol 43 (11) ◽  
pp. 2805-2815 ◽  
Author(s):  
Pavla Dohányosová ◽  
Sabine Sarraute ◽  
Vladimír Dohnal ◽  
Vladimír Majer ◽  
Margarida Costa Gomes
Keyword(s):  
Molecular Structure ◽  
Thermodynamic Functions ◽  
Aqueous Solubility

Computing and Analysis of Topological Co-Indices for Metal-Organic Compound

2021 ◽  
Vol 18 ◽  
Author(s):  
Dongming Zhao ◽  
Mehwish Hussain Muhammad ◽  
Muhammad Kamran Siddiqui ◽  
Muhammad Nasir ◽  
Muhammad Faisal Nadeem ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Organic Compound ◽  
Physicochemical Properties ◽  
Quantitative Structure ◽  
Atomic Structures ◽  
Topological Descriptor ◽  
Vertex Set ◽  
Metal Organic

: A topological descriptor is a mathematical illustration of a molecular construction that relates particular physicochemical properties of primary molecular structure as well its mathematical depiction. Topological co-indices are usually applied for quantitative structure actions relationships (QSAR) and quantitative structures property relationships (QSPR). Topological co-indices are topological descriptor which considered the noncontiguous vertex set. At this point, we study the accompanying some renowned topological co-indices: the 1st and 2nd Zagreb co-indices, the 1st and 2nd multiplicative Zagreb co-indices and the F-coindex. By applying structure basics examinations and deductions, we discuss the earlier stated co-indices of few synthetic atomic structures that frequently comes in clinical, synthetic, and material designing.

Prediction of aqueous solubility of organic chemicals based on molecular structure

1988 ◽  
Vol 22 (3) ◽  
pp. 328-338 ◽  
Author(s):  
Nagamany N. Nirmalakhandan ◽  
Richard E. Speece
Keyword(s):  
Molecular Structure ◽  
Aqueous Solubility ◽  
Organic Chemicals
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