Upper II: Calculation of physical properties of the chlorobenzenes

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

doi:10.1016/0045-6535(94)90425-1

Upper II: Calculation of physical properties of the chlorobenzenes

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

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

13 Scopus citations

Abstract

The twelve chlorobenzenes are used to evaluate the previously described UPPER scheme. Twenty-one physical properties are calculated strictly from molecular structure with no adjustable or fitted parameters and compared with experimental values. The UPPER scheme does reasonably well with estimating all of the considered properties.

Original language	English (US)
Pages (from-to)	1675-1688
Number of pages	14
Journal	Chemosphere
Volume	28
Issue number	9
DOIs	https://doi.org/10.1016/0045-6535(94)90425-1
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)90425-1

Cite this

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title = "Upper II: Calculation of physical properties of the chlorobenzenes",

abstract = "The twelve chlorobenzenes are used to evaluate the previously described UPPER scheme. Twenty-one physical properties are calculated strictly from molecular structure with no adjustable or fitted parameters and compared with experimental values. The UPPER scheme does reasonably well with estimating all of the considered properties.",

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

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

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T2 - Calculation of physical properties of the chlorobenzenes

AU - Yalkowsky, S. H.

AU - Myrdal, P.

AU - Dannenfelser, R. M.

AU - Simamora, P.

N1 - Funding Information: ACKNOWLEDGEMENT Financial support for this research was provided bythe 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 - The twelve chlorobenzenes are used to evaluate the previously described UPPER scheme. Twenty-one physical properties are calculated strictly from molecular structure with no adjustable or fitted parameters and compared with experimental values. The UPPER scheme does reasonably well with estimating all of the considered properties.

AB - The twelve chlorobenzenes are used to evaluate the previously described UPPER scheme. Twenty-one physical properties are calculated strictly from molecular structure with no adjustable or fitted parameters and compared with experimental values. The UPPER scheme does reasonably well with estimating all of the considered properties.

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M3 - Article

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Upper II: Calculation of physical properties of the chlorobenzenes

Abstract

ASJC Scopus subject areas

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