scholarly journals Study on QSPR Method for Theoretical Calculation of Boiling Point of Some organic Compounds

2013 ◽  
Vol 3 ◽  
pp. 93-95 ◽  
Author(s):  
Kamal Raj Sapkota
Keyword(s):  
Organic Compounds ◽  
Boiling Point ◽  
Linear Prediction ◽  
Molecular Descriptors ◽  
Molecular Structures ◽  
Structure Property ◽  
Structure Property Relationship ◽  
Forward Stepwise ◽  
Linear Prediction Model ◽  
Linear Regressions

Quantitative structure-property relationship (QSPR) models based on molecular descriptors derived from molecular structures have been developed for the prediction of boiling point using a set of 25 organic compounds. The molecular descriptors used to represent molecular structure include topological indices and constitutional descriptors. Forward stepwise regression was used to construct the QSPR models. Multiple linear regressions is utilized to construct the linear prediction model. The prediction result agrees well with the experimental value of these properties.The Himalayan PhysicsVol. 3, No. 3, July 2012Page: 93-95

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.

Quantitative Structure-Property Relationship (QSPR) Study of the Hydrophobicity of Phenols and 2-(Aryloxy-a-acetyl)-phenoxathiin Derivatives

2008 ◽  
Vol 59 (11) ◽  
Author(s):  
Adrian Beteringhe ◽  
Ana Cristina Radutiu ◽  
Titus Constantinescu ◽  
Luminita Patron ◽  
Alexandru T. Balaban
Keyword(s):  
Water Solubility ◽  
Molecular Descriptors ◽  
Log P ◽  
Structure Property ◽  
Substituted Phenols ◽  
Reverse Phase ◽  
Aromaticity Index ◽  
Structure Property Relationship ◽  
Layer Chromatography ◽  
Energy Of Formation

In a preceding study, the molecular hydrophobicity (RM0) was determined experimentally from reverse-phase thin-layer chromatography data for several substituted phenols and 2-(aryloxy-a-acetyl)-phenoxathiin derivatives, obtained from the corresponding phenoxides and 2-(a-bromoacetyl)-phenoxathiin. QSPR correlations for RM0 were explored using four calculated molecular descriptors: the water solubility parameter (log Sw), log P, the Gibbs energy of formation (DGf), and the aromaticity index (HOMA). Triparametric correlations do not improve substantially the biparametric correlation of RM0 in terms of log Sw and HOMA.

Using the Quantitative Structure-Property Relationship to Correlate the Infinite Dilution Activity Coefficients of Organic Compounds in 1-Ethyl-3-Methylimidazolium Diethylphosphate

2012 ◽  
Vol 554-556 ◽  
pp. 1971-1974
Author(s):  
Ming Lan Ge ◽  
Ru Song Zhao ◽  
Jie Ming Xiong ◽  
Yu Feng Yi ◽  
Fu Chen Ding
Keyword(s):  
Organic Compounds ◽  
Activity Coefficients ◽  
Infinite Dilution ◽  
Solute Molecule ◽  
Quantitative Structure ◽  
Structure Property ◽  
Quantitative Structure Property Relationship ◽  
Property Relationship ◽  
Formal Charge ◽  
Structure Property Relationship

On the basis of the quantitative structure-property relationship (QSPR) method and the quantum chemical descriptors including molecular van der Waals volume (Vmc), dipole moments (μ), the most negative formal charge in solute molecule (q-), and the most positive formal charge on a hydrogen atom in solute molecule (q+) of organic compounds, the values of activity coefficients at infinite dilution, , for 16 solutes in ionic liquid 1-ethyl-3-methylimidazolium diethylphosphate ([EMIM][DEP]) at 323.15 K were correlated with the descriptors. The result showed that the QSPR model had a good correlation and could successfully describe . The quantitative relationship between organic molecular structure and in [EMIM][DEP] was obtained and the correlation parameters were analyzed to understand the interactions that affect activity coefficients at infinite dilution.

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