Unified physical property estimation relationships (upper)

S. H. Yalkowsky; R. M. Dannenfelser; P. Myrdal; P. Simamora

doi:10.1016/0045-6535(94)90424-3

Unified physical property estimation relationships (upper)

S. H. Yalkowsky, R. M. Dannenfelser, P. Myrdal, P. Simamora

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

26 Scopus citations

Abstract

A scheme is presented to evaluate twenty-one molecular properties using known theoretical and semi-empirical equations with geometric descriptors and group contribution values. The geometric descriptors and group contribution values which are derived strictly from molecular structure will be described along with the various physical property calculations. This will allow all twenty-one properties to be estimated from only the structure of the compound.

Original language	English (US)
Pages (from-to)	1657-1673
Number of pages	17
Journal	Chemosphere
Volume	28
Issue number	9
DOIs	https://doi.org/10.1016/0045-6535(94)90424-3
State	Published - May 1994

ASJC Scopus subject areas

Environmental Engineering
Environmental Chemistry
General Chemistry
Pollution
Health, Toxicology and Mutagenesis

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10.1016/0045-6535(94)90424-3

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title = "Unified physical property estimation relationships (upper)",

abstract = "A scheme is presented to evaluate twenty-one molecular properties using known theoretical and semi-empirical equations with geometric descriptors and group contribution values. The geometric descriptors and group contribution values which are derived strictly from molecular structure will be described along with the various physical property calculations. This will allow all twenty-one properties to be estimated from only the structure of the compound.",

author = "Yalkowsky, {S. H.} and Dannenfelser, {R. M.} and P. Myrdal and P. Simamora",

note = "Funding Information: ACKNOWLEDGEMENT Financial support for this research was provided by the Environmental Protection Agency (EPA) grant # R817475-01. The contents of this paper do not necessarily reflect the views and policies of EPA.",

year = "1994",

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language = "English (US)",

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T1 - Unified physical property estimation relationships (upper)

AU - Yalkowsky, S. H.

AU - Dannenfelser, R. M.

AU - Myrdal, P.

AU - Simamora, P.

N1 - Funding Information: ACKNOWLEDGEMENT Financial support for this research was provided by the Environmental Protection Agency (EPA) grant # R817475-01. The contents of this paper do not necessarily reflect the views and policies of EPA.

PY - 1994/5

Y1 - 1994/5

N2 - A scheme is presented to evaluate twenty-one molecular properties using known theoretical and semi-empirical equations with geometric descriptors and group contribution values. The geometric descriptors and group contribution values which are derived strictly from molecular structure will be described along with the various physical property calculations. This will allow all twenty-one properties to be estimated from only the structure of the compound.

AB - A scheme is presented to evaluate twenty-one molecular properties using known theoretical and semi-empirical equations with geometric descriptors and group contribution values. The geometric descriptors and group contribution values which are derived strictly from molecular structure will be described along with the various physical property calculations. This will allow all twenty-one properties to be estimated from only the structure of the compound.

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JO - Chemosphere

JF - Chemosphere

IS - 9

ER -

Unified physical property estimation relationships (upper)

Abstract

ASJC Scopus subject areas

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