Method d'estimation des limites d'inflammabilite

Ducros, M.; Gruson, J. F.; Sannier, H.

doi:10.1016/0040-6031(81)80256-0

Cited by 19 publications

(15 citation statements)

References 4 publications

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“…65 Higher-order models for these properties have been proposed by Benson, 51 Constantinou and Gani, 52 Marrero and Gani. 53 Kolska et al, 66 developed higher-order GC-models for enthalpies of vaporization and entropies of vaporization at 298 K as well as at the normal boiling point of the compound and compared their models with other GC-models [67][68][69][70][71] for the same properties. All these models can be represented by eqn (7), although the groups sets for each model are different.…”

Section: 21mentioning

confidence: 99%

The calculation of thermodynamic properties of molecules

2010

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Thermodynamic data are key in the understanding and design of chemical processes. Next to the experimental evaluation of such data, computational methods are valuable and sometimes indispensable tools in obtaining heats of formation and Gibbs free energies. The major toolboxes to obtain such quantities by computation are quantum mechanical methods and group contribution methods. Although a lot of progress was made over the last decade, for the majority of chemical species we are still quite a bit away from what is often referred to as chemical accuracy, i.e.'1 kcal mol(-1)'. Currently, for larger molecules the combination of group contribution methods with group additive values that are determined with the best available computational ab initio methods seems to be a viable alternative to obtain thermodynamic properties near chemical accuracy. New developments and full use of existing tools may lead to further improvements (critical review, 83 references).

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Section: 21mentioning

confidence: 99%

The calculation of thermodynamic properties of molecules

2010

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“…Additivity methods for estimating thermochemical properties have been widely used [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19]. The main advantages of these methods when compared with other approaches, such as high-level theoretical calculations, is that they are simple to apply, do not require significant computing power, and usually provide very reliable values.…”

Section: Introductionmentioning

confidence: 99%

Additivity methods for prediction of thermochemical properties. The Laidler method revisited. 2. Hydrocarbons including substituted cyclic compounds

Santos

Leal

Simões

2009

The Journal of Chemical Thermodynamics

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“…24 -35 Details on the application of some of these methods in estimating vaporization enthalpies are available. 4,10,25 …”

Section: Estimation Of Vaporization Enthalpiesmentioning

confidence: 99%

Enthalpies of Vaporization of Organic and Organometallic Compounds, 1880–2002

Chickos

Acree

2003

Journal of Physical and Chemical Reference Data

495

363

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A compendium of vaporization enthalpies published within the period 1910-2002 is reported. A brief review of temperature adjustments of vaporization enthalpies from temperature of measurement to the standard reference temperature, 298.15 K, is included as are recently suggested reference materials. Vaporization enthalpies are included for organic, organo-metallic, and a few inorganic compounds. This compendium is the third in a series focusing on phase change enthalpies. Previous compendia focused on fusion and sublimation enthalpies. Sufficient data are presently available for many compounds that thermodynamic cycles can be constructed to evaluate the reliability of the measurements. A protocol for doing so is described.

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Method d'estimation des limites d'inflammabilite

Cited by 19 publications

References 4 publications

The calculation of thermodynamic properties of molecules

The calculation of thermodynamic properties of molecules

Additivity methods for prediction of thermochemical properties. The Laidler method revisited. 2. Hydrocarbons including substituted cyclic compounds

Enthalpies of Vaporization of Organic and Organometallic Compounds, 1880–2002

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