QSPR MODELING OF HEAT CAPACITY, THERMAL ENERGY AND ENTROPY OF ALIPHATIC ALDEHYDES BY USING TOPOLOGICAL INDICES AND MLR METHOD

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ALAGHEBANDI A.; SHAFIEI F.

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Journal: Iranian Journal of Mathematical Chemistry Year:2016 | Volume:7 | Issue:2 Page(s): 235-251

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Information Journal Paper

Title

QSPR MODELING OF HEAT CAPACITY, THERMAL ENERGY AND ENTROPY OF ALIPHATIC ALDEHYDES BY USING TOPOLOGICAL INDICES AND MLR METHOD

Author(s)

ALAGHEBANDI A. | SHAFIEI F. | Issue Writer Certificate

Keywords

TOPOLOGICAL INDICESQ2

ALDEHYDESQ2

QSPRQ2

MLR METHODQ2

Abstract

Quantitative Structure-Property Relationship (QSPR) models are useful in understanding how chemical structure relates to the physicochemical properties of natural and synthetic chemicals. In the present investigation the applicability of various TOPOLOGICAL INDICES are tested for the QSPR study on 24 ALDEHYDES. The TOPOLOGICAL INDICES used for the QSPR analysis were RandiC (1X) (the first order molecular connectivity), Balaban (J), Wiener (W) and Harary (H) indices. In this study, the relationship between the TOPOLOGICAL INDICES to the thermal energy (Eth), heat capacity (Cv) and entropy (S) of 24 ALDEHYDES are established.The thermodynamic properties are taken from HF level using the ab initio 6-31 G basis sets from the program package Gussian 98. For obtaining appropriate QSPR model we have used multiple linear regression (MLR) techniques and followed Back ward regression analysis. The results have shown that combining the three descriptors (J, W, 1X) could be used successfully for modeling and predicting the heat capacity (CV), two descriptors (J, 1X) could be efficiently used for estimating the entropy (S) and one descriptors (1X) could be predict the thermal energy of compounds.

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APA: Copy

ALAGHEBANDI, A., & SHAFIEI, F.. (2016). QSPR MODELING OF HEAT CAPACITY, THERMAL ENERGY AND ENTROPY OF ALIPHATIC ALDEHYDES BY USING TOPOLOGICAL INDICES AND MLR METHOD. IRANIAN JOURNAL OF MATHEMATICAL CHEMISTRY, 7(2), 235-251. SID. https://sid.ir/paper/205490/en

Vancouver: Copy

ALAGHEBANDI A., SHAFIEI F.. QSPR MODELING OF HEAT CAPACITY, THERMAL ENERGY AND ENTROPY OF ALIPHATIC ALDEHYDES BY USING TOPOLOGICAL INDICES AND MLR METHOD. IRANIAN JOURNAL OF MATHEMATICAL CHEMISTRY[Internet]. 2016;7(2):235-251. Available from: https://sid.ir/paper/205490/en

IEEE: Copy

A. ALAGHEBANDI, and F. SHAFIEI, “QSPR MODELING OF HEAT CAPACITY, THERMAL ENERGY AND ENTROPY OF ALIPHATIC ALDEHYDES BY USING TOPOLOGICAL INDICES AND MLR METHOD,” IRANIAN JOURNAL OF MATHEMATICAL CHEMISTRY, vol. 7, no. 2, pp. 235–251, 2016, [Online]. Available: https://sid.ir/paper/205490/en

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