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.

(Table 1) Fluorine in surface waters of the Atlantic Ocean

A rapid potentiometric method for measuring ionic and total fluorine concentrations in sea water with aid of a fluorine-selective electrode is described and corresponding measurements in the 0-2000 m layer of the western Sargasso Sea and in the Gulf Stream are given. Preparation of samples and performance of measurements are described.

(Table 1) Fluorine concentrations in Pacific waters

An express potentiometric method for determination of total and ionic concentrations of fluorine in sea water was developed, using a fluorine selective electrode as a sensor, with a lanthanum fluoride single crystal membrane. The minimum fluorine concentration measurable by the method is 0.2 mg/liter. Relative accuracy of determinations is +/-4% in 1 to 2 mg/liter fluorine concentration range. One determination requires no more than 20 minutes.