https://www.umsl.edu/~chickosj/JSCPUBS/dsccal.pdf

Reference materials for calorimetry and differential thermal analysis

https://sites.ualberta.ca/~vehring/PE%20Page/Abstracts/Papers/Vehring%20JAerosolSci%202007%20Particle%20formation%20in%20spray%20drying.pdf

Particle formation in spray drying

Experimental thermochemical properties of benzene, toluene, and 63 polycyclic aromatic hydrocarbons, published within the period 1878–2008 (over 350 references), are reported. Available experimental data for the enthalpies of combustion used to calculate enthalpies of formation in the condensed state, combined with sublimation, vaporization, and fusion enthalpies, are critically evaluated. Whenever possible, recommended values for these thermochemical properties and for the enthalpies of formation in the gas state at T=298.15K are provided.

/pdf/critically-evaluated-thermochemical-properties-of-polycyclic-bvtmiphj5i.pdf

Critically Evaluated Thermochemical Properties of Polycyclic Aromatic Hydrocarbons

An approach to the general extension of the OPLS all-atom (OPLS-AA) force field to heterocycles has been explored with testing for pyridine and the diazenes, pyridazine, pyrimidine, and pyrazine. For the non-bonded interactions, the partial atomic charges are obtained from fitting to the electrostatic potential surfaces from ab initio RHF/6–31G∗ calculations and standard OPLS values are used for the Lennard-Jones parameters. The harmonic bond-stretching and angle-bending parameters are largely adopted from the AMBER force field. The resultant OPLS-AA force field is shown to perform well for computing the structures of the heterocycles, heterocycle-water interaction energies, and thermodynamic properties of the four pure liquids. The latter quantities were computed from Monte Carlo statistical mechanics simulations; the average errors in computed densities and heats of vaporization are 0.8% and 2.7%. Free energies of hydration were also calculated for pyridine and pyrazine, and provided errors of under 1 kcal mol−1 in comparison to experimental data.

Development of an all-atom force field for heterocycles. Properties of liquid pyridine and diazenes

Accurate physical−chemical properties (aqueous solubility SW, octanol−water partition coefficient KOW, vapor pressure P, Henry's law constant H, octanol−air partition coefficient KOA, octanol solubility SO) and their temperature dependence are of fundamental importance for interpreting and simulating the environmental fate and transport of organochlorine pesticides (OCPs). A complete set of property data for 14 organochlorine chemicals is derived by evaluating, averaging, and regressing all measured values reported in the literature. The 14 chemicals are hexachlorobenzene (HCB), pentachlorobenzene (PeCB), cis-chlordane, trans-chlordane, 1,1,1-trichloro-2,2-bis-4-chlorophenyl-ethane (p,p‘-DDT) and its metabolites 1,1-dichloro-2,2-bis-4-chlorophenyl-ethene (p,p‘-DDE) and 1,1-dichloro-2,2-bis-4-chlorophenyl-ethylene (p,p‘-DDD), heptachlor and its metabolite heptachlor epoxide, aldrin, dieldrin, endrin, α-endosulfan, and β-endosulfan. Properties for each individual chemical are adjusted to ensure thermodynami...

Compilation, evaluation, and selection of physical-chemical property data for organochlorine pesticides

Thermodynamique de composes azotes III. Etude Thermochimique de la glycine et de la l-α-alanine

Les enthalpies de formation a l’etat gazeux des molecules d’acides aminobenzoique, de pyrimidine, d’uracile et de thymine ont ete determinees en utilisant deux techniques complementaires : la calorimetrie de combustion et la calorimetrie de changement d’etat (sublimation ou vaporisation) (cf. tableau XVI pour les resultats).Sont aussi consignees dans ce memoire : —les valeurs de l’energie de conjugaison experimentale et theorique de ces molecules, —les valeurs energetiques des liaisons C — N et C = N, dans la systematique de Laidler, calculees a partir de l’enthalpie d’atomisation experimentale.La comparaison des enthalpies de formation des isomeres de l’acide aminobenzoique n’exclut pas la possibilite de trouver la molecule d’ortho chelatee a l’etat gazeux par l'intermediaire d’une liaison hydrogene intramoleculaire entre les fonctions acide et amine.

Thermodynamique de composés azotés - II. — Étude thermochimique des acides aminobenzoïques, de la pyrimidine, de l’uracile et de la thymine

Quelques reflexions a propos de la mesure calorimetrique de l'enthalpie de sublimation ou vaporisation

The measurement of enthalpies of sublimation of three aminobenzoic acids was made at 367.35, 376.75, and 389.95 K using a Tian–Calvet microcalorimeter equipped with an effusion cell.From the curves...

Raphaël Sabbah

Papers

Reference materials for calorimetry and differential thermal analysis

Thermodynamique de composes azotes III. Etude Thermochimique de la glycine et de la l-α-alanine

Thermodynamique de composés azotés - II. — Étude thermochimique des acides aminobenzoïques, de la pyrimidine, de l’uracile et de la thymine

Quelques reflexions a propos de la mesure calorimetrique de l'enthalpie de sublimation ou vaporisation

Thermodynamique de composés azotés. I. Etude calorimétrique des enthalpies de sublimation des trois acides aminobenzoïques