Heats of Combustion of Organic Compounds

Handrick, G. R.

doi:10.1021/ie50560a039

Cited by 22 publications

(5 citation statements)

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“…Another approach has been chosen by Kharash [16,17] in that his method of calculation depends on the number of electrons in a molecule, multiplied by the combustion value of each electron and the result corrected for structural and functional features. There are many more publications suggesting various empirical methods for the calculation of the heat of combustion from experimental data (short abstracts of which have been given by Handrick [18]), however, in all these cases they are limited to specific classes of molecules. In 1956, Handrick [18] published a method which is “based on adequate experimental evidence that the molar heat of combustion of any organic homologous series bearsa straight-line relation to the number of atoms of oxygen lacking in the molecule which are required to burn the compounds to carbon dioxide, water, nitrogen, HX, and sulfur dioxide.” He called this number “molecular oxygen balance”.…”

Section: Introductionmentioning

confidence: 99%

“…There are many more publications suggesting various empirical methods for the calculation of the heat of combustion from experimental data (short abstracts of which have been given by Handrick [18]), however, in all these cases they are limited to specific classes of molecules. In 1956, Handrick [18] published a method which is “based on adequate experimental evidence that the molar heat of combustion of any organic homologous series bearsa straight-line relation to the number of atoms of oxygen lacking in the molecule which are required to burn the compounds to carbon dioxide, water, nitrogen, HX, and sulfur dioxide.” He called this number “molecular oxygen balance”. For the calculation he used this parameter together with a number of rules for various functional groups and applying paraffin as a base.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

A Generally Applicable Computer Algorithm Based on the Group Additivity Method for the Calculation of Seven Molecular Descriptors: Heat of Combustion, LogPO/W, LogS, Refractivity, Polarizability, Toxicity and LogBB of Organic Compounds; Scope and Limits of Applicability

Naef

2015

Molecules

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A generally applicable computer algorithm for the calculation of the seven molecular descriptors heat of combustion, logPoctanol/water, logS (water solubility), molar refractivity, molecular polarizability, aqueous toxicity (protozoan growth inhibition) and logBB (log (cblood/cbrain)) is presented. The method, an extendable form of the group-additivity method, is based on the complete break-down of the molecules into their constituting atoms and their immediate neighbourhood. The contribution of the resulting atom groups to the descriptor values is calculated using the Gauss-Seidel fitting method, based on experimental data gathered from literature. The plausibility of the method was tested for each descriptor by means of a k-fold cross-validation procedure demonstrating good to excellent predictive power for the former six descriptors and low reliability of logBB predictions. The goodness of fit (Q

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A Generally Applicable Computer Algorithm Based on the Group Additivity Method for the Calculation of Seven Molecular Descriptors: Heat of Combustion, LogPO/W, LogS, Refractivity, Polarizability, Toxicity and LogBB of Organic Compounds; Scope and Limits of Applicability

Naef

2015

Molecules

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“…The heats of combustion were theoretically calculated using the Handrick method which takes into account all the interactions present between the molecules. 19] The Handrick method is based on the following linear function:…”

Section: Resultsmentioning

confidence: 99%

Physico-chemical characterization of solid state reaction between terephtalaldehyde and p-aminophenol

Meltzer¹,

Oancea²,

Stănculescu³

et al. 2021

Rev.Roum.Chim.

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The aim of this work was to investigate the possibilities of the solvent free synthesis of Schiff base (azomethyne) from terephthalaldehyde and p-aminophenol. The pure compounds and the reaction product were studied by differential scanning calorimetry (DSC), FTIR spectroscopy, UV-Vis spectroscopy and adiabatic combustion calorimetry. The structure of the reaction product was determined by FTIR spectroscopy. Spectral studies have shown that the reaction product is formed in a single stage. The standard enthalpy of reaction was obtained from heat of combustion of reactants and products and their value shows that the reaction is exothermic.

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“…The acetylenes are equally well behaved as shown by Figure 1, C. The equation is -Hc = 157.44 + 148.26 (5) where n is the number of CH2 groups in the molecule, or -Hc = 52.48 j + 43.3 (6) where j-is the number of oxygen atoms needed for combustion. The literature values for formamide, acetamide, propionamide, and butyramide (9) also fall on F, and the heats of combustion are given by the equation -Hc = 51.8 s (7) where s is the number of oxygen atoms needed for the combustion.…”

mentioning

confidence: 91%