Estimation of the normal boiling point of organic compounds via group contributions

The normal boiling point is a fundamental thermo-physical property, which is important in describing the transition between the vapor and liquid phases. Reliable method which can predict it is of great importance, especially for compounds where there are no experimental data available. In this work, an improved group contribution method, which is second order method, for determination of the normal boiling point of organic compounds based on the Joback functional first order groups with some changes and added some other functional groups was developed by using experimental data for 632 organic components. It could distinguish most of structural isomerism and stereoisomerism, which including the structural, cis- and trans- isomers of organic compounds. First and second order contributions for hydrocarbons and hydrocarbon derivatives containing carbon, hydrogen, oxygen, nitrogen, sulfur, fluorine, chlorine and bromine atoms, are given. The fminsearch mathematical approach from MATLAB software is used in this study to select an optimal collection of functional groups (65 functional groups) and subsequently to develop the model. This is a direct search method that uses the simplex search method of Lagarias et al. The results of the new method are compared to the several currently used methods and are shown to be far more accurate and reliable. The average absolute deviation of normal boiling point predictions for 632 organic compounds is 4.4350 K; and the average absolute relative deviation is 1.1047 %, which is of adequate accuracy for many practical applications.

Abundance and size composition of ctenophore Mnemiopsis leidyi population in the Caspian Sea on 2001-06-24 to 2001-07-01

Abundance and size distribution of ctenophore Mnemiopsis leidyi in different parts of the Caspian Sea were studied in summer 2001 in relation to environmental conditions. In general, principal differences were found in M. leidyi abundance and population reproduction activity in northern-, middle- and southern Caspian waters. Ctenophore was practically absent in the northern Caspian. In the west of the middle Caspian Sea it penetrated far to the north demonstrating low reproduction activity. In the east the first single comb jellies were pointed out only in the most south of the region. In the warmest and most productive southern part of the Caspian Sea several zones of M. leidyi active breeding were found with total abundance exceeding 6000 #/m**2. Breeding activity and abundance of ctenophores increased here from the east to the west exceeding maximum values along the western coast of the southern Caspian Sea in regions of intensive sprat catching. Dependence of M. leidyi population development on temperature conditions was mentioned. On the base of remote sensed surface temperature, chlorophyll, and suspended mater distribution analysis possible ctenophore settling mechanisms by mesoscale dynamic structures were examined. Practical applications of obtained results are discussed for using effective biological methods to prevent catastrophic consequences of M. leidyi invasion to the Caspian Sea.

Morphometric redefinition of the component chronospecies of the Globorotalia conoidea - G. inflata lineage in DSDP Hole 29-284

Phylo-zonations (or lineage-zonations) are based upon morphological changes within individual evolutionary lineages. These zonations, although potentially of use for stratigraphic subdivision and correlation, often suffer from a lack of quantitative exactness in the definitions of chronospecies. Thus exact reproducibility is hindered for stratigraphic determinations. The potential of morphometrically defined phylo-zonations is demonstrated on a temperate South Pacific Late Cenozoic lineage of planktonic foraminifera (Globorotalia conoidea through intermediate forms to Globorotalia inflata in DSDP Site 284) exhibiting phyletic gradualism. Our sampling interval is about 0.1 m.y. during the last 8 m.y. Changes in the number of chambers in the final whorl, test conicalness, percentage of keeled forms, and test roundness or inflatedness, are used to quantitatively define the following five chronospecies: G. conoidea (Late Miocene; 6.1->8.3 m.y.), G. conomiozea (latest Miocene ; 5.3-6.1 m.y.), G. puncticulata sphericomiozea (earliest Pliocene; 4.5-5.3 m.y.), G. puncticulata puncticulata (Early-Middle Pliocene; 2.9-4.5 m.y.), and G. inflata (Late Pliocene-Quaternary; 0-2.9 m.y.). This phylo-zonation is directly applicable to temperate cool subtropical Southern Hemisphere areas where the evolution took place (Kennett, 1967, 1973; Scott, 1979). It is still not known if the lineage occurs elsewhere; thus the applicability of the phylo-zonation over broader areas is still uncertain. Trends in general size and aperture shape seem to be climatically controlled, and thus may be only of local stratigraphic utility. The practical applications of morphometric phylo-zonation for stratigraphy is to a large extent dependent upon the amount of time and effort required to statistically define the trends. Experiments with large numbers of subsamples from this lineage demonstrate that accurate stratigraphic determinations are possible from measurements on only 15 specimens per sample, except for those very close to chronospecies boundaries.