The University of Southampton
University of Southampton Institutional Repository

Liquid density and critical properties of hydrocarbons estimated from molecular structure

Liquid density and critical properties of hydrocarbons estimated from molecular structure
Liquid density and critical properties of hydrocarbons estimated from molecular structure
The paper provides new correlations for the estimation of the relative liquid density and critical parameters of hydrocarbons. The correlations employ molecular descriptors from computer simulation of molecular mechanics, which proved valuable in our previous work. High precision is achieved, without the use of unduly complex descriptors and rules, as a result of improved methodology. The new methodology includes a limit upon the functionality of the property database and its predesign by expanding the range and improving the distribution of the repeating structural features in the selected compounds.A compilation of estimated data for the liquid density and critical properties of some hydrocarbons of industrial importance for which no values have been available before is provided.
0021-9568
559-570
Wakeham, William A.
88549729-a39a-497f-b112-feaa6be2c449
St Cholakov, Georgi
0539a356-933f-4e18-87a6-7079dcf38285
Stateva, Roumiana P.
41722d4d-ff00-4dba-9fba-3ea8fde9bb92
Wakeham, William A.
88549729-a39a-497f-b112-feaa6be2c449
St Cholakov, Georgi
0539a356-933f-4e18-87a6-7079dcf38285
Stateva, Roumiana P.
41722d4d-ff00-4dba-9fba-3ea8fde9bb92

Wakeham, William A., St Cholakov, Georgi and Stateva, Roumiana P. (2002) Liquid density and critical properties of hydrocarbons estimated from molecular structure. Journal of Chemical & Engineering Data, 47 (3), 559-570. (doi:10.1021/je010308l).

Record type: Article

Abstract

The paper provides new correlations for the estimation of the relative liquid density and critical parameters of hydrocarbons. The correlations employ molecular descriptors from computer simulation of molecular mechanics, which proved valuable in our previous work. High precision is achieved, without the use of unduly complex descriptors and rules, as a result of improved methodology. The new methodology includes a limit upon the functionality of the property database and its predesign by expanding the range and improving the distribution of the repeating structural features in the selected compounds.A compilation of estimated data for the liquid density and critical properties of some hydrocarbons of industrial importance for which no values have been available before is provided.

This record has no associated files available for download.

More information

Published date: 2002

Identifiers

Local EPrints ID: 39586
URI: http://eprints.soton.ac.uk/id/eprint/39586
ISSN: 0021-9568
PURE UUID: dcecf215-2b53-48a2-8b46-d2dc05f830a7

Catalogue record

Date deposited: 30 Jun 2006
Last modified: 15 Mar 2024 08:15

Export record

Altmetrics

Contributors

Author: William A. Wakeham
Author: Georgi St Cholakov
Author: Roumiana P. Stateva

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×