scholarly journals A Generally Applicable Computer Algorithm Based on the Group Additivity Method for the Calculation of Seven Molecular Descriptors: Heat of Combustion, LogPO/W, LogS, Refractivity, Polarizability, Toxicity and LogBB of Organic Compounds; Scope and Limits of Applicability

Molecules ◽  
2015 ◽  
Vol 20 (10) ◽  
pp. 18279-18351 ◽  
Author(s):  
Rudolf Naef
Keyword(s):  
Organic Compounds ◽  
Molecular Descriptors ◽  
Heat Of Combustion ◽  
Computer Algorithm ◽  
Group Additivity

A New Method for Predicting the Net Heat of Combustion of Organic Compounds

2013 ◽  
Vol 651 ◽  
pp. 210-215 ◽  
Author(s):  
Hong Yin Cao ◽  
Rui Wang
Keyword(s):  
Ant Colony Optimization ◽  
Organic Compounds ◽  
Molecular Descriptors ◽  
Partial Least Square ◽  
Molecular Structures ◽  
Least Square ◽  
Ant Colony ◽  
Heat Of Combustion ◽  
Structure Property ◽  
Qspr Model

A quantitative structure–property relationship (QSPR) model for prediction of standard net heat of combustion (ΔH0c) was developed based on the ant colony optimization (ACO) method coupled with the partial least square (PLS) for variable selection. For developing this model, a diverse set of 1650 organic compounds were used, and 1481 molecular descriptors were calculated for every compound. Four molecular descriptors were screened out as the parameters of the model, which was finally constructed using multi-linear regression (MLR) method. The squared correlation coefficient R2of the model was 0.995 for the training set of 1322 compounds. For the test set of 328 compounds, the corresponding R2was 0.996. The results of this study showed that an accurate prediction model for ΔH0ccould be obtained by using the ant colony optimization method. Moreover, this study can provide a new way for predicting the ΔH0cof organic compounds for engineering based on only their molecular structures.

Correlations between Molecular Descriptors from Various Volatile Organic Compounds and Photocatalytic Oxidation Kinetic Constants

2013 ◽  
Vol 11 (2) ◽  
pp. 799-813 ◽  
Author(s):  
Cécile Raillard ◽  
Valérie Héquet ◽  
Bifen Gao ◽  
Heyok Choi ◽  
Dionysios D. Dionysiou ◽  
...  
Keyword(s):  
Volatile Organic Compounds ◽  
Organic Compounds ◽  
Photocatalytic Oxidation ◽  
Molecular Descriptors ◽  
Equilibrium Constants ◽  
Oxidation Kinetic ◽  
Chemical Properties ◽  
Physico Chemical ◽  
Degradation Rates ◽  
Volatile Organic

Abstract The photocatalytic oxidation of seven typical indoor volatile organic compounds (VOCs) is experimentally investigated using novel nanocrystalline TiO2 dip-coated catalysts. Not only the role of hydrophilicity of the reactants but also other physico-chemical properties and molecular descriptors are studied and related to kinetic and equilibrium constants. The main objective of this work consists in establishing simple relationships that will be useful to deepen the understanding of gas-phase heterogeneous photocatalytic mechanisms and for the prediction of degradation rates of these VOCs using an indoor air treatment process.

Additivity methods for estimating heats of vaporization of organic compounds

1983 ◽  
Vol 61 (3) ◽  
pp. 602-607 ◽  
Author(s):  
J. Peter Guthrie ◽  
Kathleen F. Taylor
Keyword(s):  
Standard Deviation ◽  
Organic Compounds ◽  
Correlation Matrix ◽  
Organic Liquids ◽  
Group Additivity ◽  
Group Level ◽  
Parameterization Schemes ◽  
Heats Of Vaporization

Additivity methods for heats of vaporization of organic liquids have been developed using both bond and group additivity parameters. For the bond level parameters, 429 compounds could be fitted using 36 parameters, with a weighted standard deviation of 0.32 kcal/mol, and only 23 deviations of more than 1 kcal/mol. For the group level parameters, 388 compounds could be fitted using 57 parameters, with a weighted standard deviation of 0.19 kcal/mol, and only 7 deviations of more than 1 kcal/mol. The problem of correlation among parameters is discussed and the significant terms in the correlation matrix are given. The new parameters are compared to previous parameterization schemes.

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