A simple method for estimating vaporization properties of pheromone-like acetates from their molecular structures

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Title:A simple method for estimating vaporization properties of pheromone-like acetates from their molecular structures
Creators:
Koutek, Bohumír
Hoskovec, Michal
Vrkoč, Jan
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 56, 4, pp. 727-735

Abstract

A simple computational method has been developed to determine vapor pressures of pheromone-like acetates, This input parameters required, i.e. critical temperatures and critical pressures are obtained from the known molecular structures by using group contribution methods. Subsequently, the vapor pressures are estimated by the three parameter corresponding states equation of Lee and Kesler. The validity of this approach was tested on a homogeneous experimental material (eleven C<sub>10</sub> to C<sub>16</sub> acetates) by standard methods of statistical analysis, as well as by comparison of the results with corresponding experimental data. When compared with GC based experimental values, the estimated vapor pressures show mean relative error ±10%, achieving thus a better accuracy than other experimental methods when compared among themselves. A close correlation, viz. In <i>t</i><sub>1/2</sub> = -0.294 In <i>P</i> + 1.82 (<i>r</i> = 0.9986) has been found between first order half-lives for evaporative loss of acetates from rubber septa and calculated vapor pressures.

Title:A simple method for estimating vaporization properties of pheromone-like acetates from their molecular structures
Creators:
Koutek, Bohumír
Hoskovec, Michal
Vrkoč, Jan
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:56
Number:4
Page Range:pp. 727-735
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19910727UNSPECIFIED
ID Code:4989
Item Type:Article
Deposited On:22 Feb 2010 11:28
Last Modified:22 Feb 2010 10:28

Citation

Koutek, Bohumír; Hoskovec, Michal; Vrkoč, Jan (1991) A simple method for estimating vaporization properties of pheromone-like acetates from their molecular structures. Collection of Czechoslovak Chemical Communications, 56 (4). pp. 727-735. ISSN 0010-0765

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