Description of Vapour Pressures of Polycyclic Aromatic Compounds by Graph Theoretical Indices

Abstract

The vapour pressure (VP) is an important physical property of organic compounds for the description of fate and distribution of xenobiotics in the environment. This property was measured for 30 polycyclic aromatic hydrocarbons (PAH) and formulas for VP based on molecular weight and topological indices, respectively, were derived using the technique of Kubinyi and as a second step by regression analysis. A formula for the 30 PAH, considered here, is given. Therein the VP is related to the information theoretical index IdWmean and with a chain-connectivity index. More specific results are derived for three groups of PAHs. The robustness of the equations is tested by bootstrap analysis. In addition a formula is discussed, which is based on four different incremental factors, a method widely used in physical organic chemistry.

Growth and Electronic Transport in 9,10‐Diphenylanthracene Single Crystals—An Organic Semiconductor of High Electron and Hole Mobility

“…It may be considered similar to rubrene, which shows a high field-effect mobility for holes in its (ab)-plane crystal surface. [8] DPA has a substantially low vapor pressure at RT [9] and a relatively high melting point (ca. 430 K) and is thermally stable beyond the operating temperatures of thin film transistors (TFTs).…”

Quantitative structure‐property relationships for prediction of boiling point, vapor pressure, and melting point

“…Most of the methods listed in Table 3 [106][107][108][109][110][111][112][113][114][115][116][117][118][119][120][121] have involved the use of quite large data sets with a wide range of vapor pressures, and most have quite low standard errors, even when the data set comprises structurally very diverse chemicals. Excluding the study of Labute [75], the average standard error of those studies involving diverse data sets is 0.36 log units, or a factor of 2.3, which is excellent considering the range of vapor pressures involved (often over eight or more orders of magnitude).…”

Regioselective Synthesis of a Branched Isomer of Nonylphenol, 4-(3′,6′-Dimethyl-3′-heptyl)phenol, and Determination of its Important Environmental Properties

“…[20,21] This method is also recommended by the OECD for the determination of VPs of substances of low volatility. [22] The sample was stored in an evaporation stove, acting as an effusion cell under high vacuum conditions.…”

“…The Henrys Law constant of a compound therefore determines its vapor exchange across air ± water interfaces and so is a good indicator of its persistence in aquatic environments. [21,22] Several physical methods have been used to measure the vapor pressures of organic compounds, including the gas-saturation method and the effusion method, both of which are recommended by the OECD. [21,22] Capillary gas chromatography has also been used to determine the vapor pressures of moderately polar and nonpolar compounds, for which the GC-determined vapor pressures correlate well with liquid-phase vapor pressures at given temperatures.…”

“…[21,22] Several physical methods have been used to measure the vapor pressures of organic compounds, including the gas-saturation method and the effusion method, both of which are recommended by the OECD. [21,22] Capillary gas chromatography has also been used to determine the vapor pressures of moderately polar and nonpolar compounds, for which the GC-determined vapor pressures correlate well with liquid-phase vapor pressures at given temperatures. [24] In our determinations, we used the effusion method, as described in detail in the Experimental Section.…”