VOLUME I Introduction The Incentive Physical-Chemical Properties Experimental Methods Quantitative Structure-Property Relationships (QSPRs) Mass Balance Models of Chemical Fate Data Sources and Presentation Illustrative QSPR Plots and Fate Calculations References Aliphatic and Cyclic Hydrocarbons Lists of Chemicals and Data Compilations Summary Tables and QSPR plots References Mononuclear Aromatic Hydrocarbons Lists of Chemicals and Data Compilations Summary Tables and QSPR plots References Polynuclear Aromatic Hydrocarbons (PAHs) and Related Aromatic Hydrocarbons Lists of Chemicals and Data Compilations Summary Tables and QSPR plots References VOLUME II * Halogenated Aliphatic Hydrocarbons Chlorobenzenes and Other Halogenated Mononuclear Aromatics Polychlorinated Biphenyls (PCBs) Chlorinated Dibenzop-dioxins Chlorinated Dibenzofurans VOLUME III * Ethers Alcohols Aldehydes and Ketones Carboxylic Acids Phenolic Compounds Esters VOLUME IV Nitrogen and Sulfur Compounds Lists of Chemicals and Data Compilations Summary Tables References Herbicides Lists of Chemicals and Data Compilations Summary Tables References Insecticides Lists of Chemicals and Data Compilations Summary Tables References Fungicides Lists of Chemicals and Data Compilations Summary Tables References APPENDICES List of Symbols and Abbreviations Alphabetical Index CAS Registry Index Molecular Formula Index * Each chapter contains lists of chemicals and data compilations, summary tables, QSPR plots, and references

Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals

https://depositonce.tu-berlin.de/bitstream/11303/1384/1/Dokument_44.pdf

Incoherent broad-band cavity-enhanced absorption spectroscopy

A compendium of phase change enthalpies published in 2010 is updated to include the period 1880–2015. Phase change enthalpies including fusion, vaporization, and sublimation enthalpies are included for organic, organometallic, and a few inorganic compounds. Part 1 of this compendium includes organic compounds from C1 to C10. Part 2 of this compendium, to be published separately, will include organic and organometallic compounds from C11 to C192. Sufficient data are presently available to permit thermodynamic cycles to be constructed as an independent means of evaluating the reliability of the data. Temperature adjustments of phase change enthalpies from the temperature of measurement to the standard reference temperature, T = 298.15 K, and a protocol for doing so are briefly discussed.

Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2015. Part 1. C1-C10

A new static apparatus, capable of measuring vapor pressures in the range (0.4 to 133) Pa and in the temperature range (243 to 413) K, is fully described. The performance of the new apparatus was checked by measuring the vapor pressures of four compounds recommended as reference materials for the measurement of vapor pressurenaphthalene, benzoic acid, benzophenone, and ferrocene. A recommended value for the enthalpy of sublimation of benzophenone, (298.15 K) = (95.1 ± 1.9) kJ·mol-1, is suggested.

New Static Apparatus and Vapor Pressure of Reference Materials: Naphthalene, Benzoic Acid, Benzophenone, and Ferrocene

A nearly nonempirical, transferable model potential is developed for the chlorobenzene molecules (C6ClnH6-n, n = 1 to 6) with anisotropy in the atom-atom form of both electrostatic and repulsion interactions. The potential is largely derived from the charge densities of the molecules, using a distributed multipole electrostatic model and a transferable dispersion model derived from the molecular polarizabilities. A nonempirical transferable repulsion model is obtained by analyzing the overlap of the charge densities in dimers as a function of orientation and separation and then calibrating this anisotropic atom-atom model against a limited number of intermolecular perturbation theory calculations of the short-range energies. The resulting model potential is a significant improvement over empirical model potentials in reproducing the twelve chlorobenzene crystal structures. Further validation calculations of the lattice energies and rigid-body k = 0 phonon frequencies provide satisfactory agreement with experiment, with the discrepancies being primarily due to approximations in the theoretical methods rather than the model intermolecular potential. The potential is able to give a good account of the three polymorphs of p-dichlorobenzene in a detailed crystal structure prediction study. Thus, by introducing repulsion anisotropy into a transferable potential scheme, it is possible to produce a set of potentials for the chlorobenzenes that can account for their crystal properties in an unprecedentedly realistic fashion.

A nonempirical anisotropic atom-atom model potential for chlorobenzene crystals.

Naphthalene as a reference substance for vapour pressure measurements looked upon from an unconventional point of view

The heat capacities of 1,4-dichlorobenzene, 1,4-dibromobenzene, and 1,3,5-trichlorobenzene from 5 K to 380 K and 1,3,5-tribromobenzene from 5 K to 410 K were measured by adiabatic calorimetry. The experimental data were used to calculate the molar entropy and enthalpy values relative to 0 K. Apart from 1,4-dichlorobenzene, the substances do not show any solid−solid transitions. Molar enthalpies of fusion and melting-point temperatures were determined. The results, given in order, are (17 907 ± 15) J·mol-1 and (326.24 ± 0.03) K, (20 387 ± 15) J·mol-1 and (360.48 ± 0.03) K, (17 557 ± 35) J·mol-1 and (335.92 ± 0.03) K, and (21 721 ± 20) J·mol-1 and (394.96 ± 0.07) K.

/pdf/low-temperature-heat-capacities-and-derived-thermodynamic-3le3ds7rxw.pdf

Low-Temperature Heat Capacities and Derived Thermodynamic Functions of 1,4-Dichlorobenzene, 1,4-Dibromobenzene, 1,3,5-Trichlorobenzene, and 1,3,5-Tribromobenzene

Vapour pressure data as a function of temperature are presented for 1,4-dichlorobenzene and 1,4-dibromobenzene in the crystalline and liquid states. In addition, lattice energies of the two compounds are given together with these data for three other 1,4-dihalobenzenes, namely 1-bromo-4-chlorobenzene,
 1-bromo-4-iodobenzene and 1-chloro-4-iodobenzene.

Vapour pressures of crystalline and liquid 1,4-dibromo- and 1,4-dichlorobenzene; lattice energies of 1,4-dihalobenzenes

Representation and assessment of vapour pressure data; a novel approach applied to crystalline 1-bromo-4-chlorobenzene, 1-chloro-4-iodobenzene, and 1-bromo-4-iodobenzene

Peter R. van der Linde

Papers

Naphthalene as a reference substance for vapour pressure measurements looked upon from an unconventional point of view

Low-Temperature Heat Capacities and Derived Thermodynamic Functions of 1,4-Dichlorobenzene, 1,4-Dibromobenzene, 1,3,5-Trichlorobenzene, and 1,3,5-Tribromobenzene

Vapour pressures of crystalline and liquid 1,4-dibromo- and 1,4-dichlorobenzene; lattice energies of 1,4-dihalobenzenes

Representation and assessment of vapour pressure data; a novel approach applied to crystalline 1-bromo-4-chlorobenzene, 1-chloro-4-iodobenzene, and 1-bromo-4-iodobenzene

Vapour pressures of crystalline 1,2,4,5-tetrachlorobenzene, and crystalline and liquid 1,3,5-trichlorobenzene and 1,2,4,5-tetramethylbenzene