Extended molecular connectivity: Prediction of boiling points of alkanes

A. A. Toropov; A. P. Toropova; T. T. Ismailov; N. L. Voropaeva; I. N. Ruban

Extended molecular connectivity: Prediction of boiling points of alkanes

A. A. Toropov, A. P. Toropova, T. T. Ismailov, N. L. Voropaeva, I. N. Ruban

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-review

Abstract

It is shown that extended molecular connectivity may be used for "structure-property" studies. The statistical parameters of the correlation relations of boiling points with extended molecular connectivity indices found for a sample of alkanes (n = 74) are the following: the best two-parameter correlation r = 0.9948, s = 4.7; the best three-parameter correlation r = 0.9977, s = 3.5.

Original language	English
Pages (from-to)	965-969
Number of pages	5
Journal	Journal of Structural Chemistry
Volume	38
Issue number	6
Publication status	Published - Nov 1997

ASJC Scopus subject areas

Inorganic Chemistry
Physical and Theoretical Chemistry

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title = "Extended molecular connectivity: Prediction of boiling points of alkanes",

abstract = "It is shown that extended molecular connectivity may be used for {"}structure-property{"} studies. The statistical parameters of the correlation relations of boiling points with extended molecular connectivity indices found for a sample of alkanes (n = 74) are the following: the best two-parameter correlation r = 0.9948, s = 4.7; the best three-parameter correlation r = 0.9977, s = 3.5.",

author = "Toropov, {A. A.} and Toropova, {A. P.} and Ismailov, {T. T.} and Voropaeva, {N. L.} and Ruban, {I. N.}",

year = "1997",

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T2 - Prediction of boiling points of alkanes

AU - Toropov, A. A.

AU - Toropova, A. P.

AU - Ismailov, T. T.

AU - Voropaeva, N. L.

AU - Ruban, I. N.

PY - 1997/11

Y1 - 1997/11

N2 - It is shown that extended molecular connectivity may be used for "structure-property" studies. The statistical parameters of the correlation relations of boiling points with extended molecular connectivity indices found for a sample of alkanes (n = 74) are the following: the best two-parameter correlation r = 0.9948, s = 4.7; the best three-parameter correlation r = 0.9977, s = 3.5.

AB - It is shown that extended molecular connectivity may be used for "structure-property" studies. The statistical parameters of the correlation relations of boiling points with extended molecular connectivity indices found for a sample of alkanes (n = 74) are the following: the best two-parameter correlation r = 0.9948, s = 4.7; the best three-parameter correlation r = 0.9977, s = 3.5.

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