Enthalpy and entropy of sublimation of tetraphenyltin and hexaphenylditin. Bond dissociation energy of Sn-C and Sn-Sn

Keiser, D.; Kana'an, Adli S.

doi:10.1021/j100846a038

Cited by 24 publications

(5 citation statements)

References 2 publications

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“…The data available in the literature have been determined by a variety of challenging experimental techniques, , making it difficult to collect a reliable set in which the experimental noise is minimized . The entropy of sublimation is often back calculated from the enthalpy, free energy, and temperature; ,, this potentially makes error margins difficult to assess. In silico quantitative structure property relationship (QSPR) studies of solubility often lack an explicit account of sublimation thermodynamics in relation to solubility .…”

Section: Introductionmentioning

confidence: 99%

Are the Sublimation Thermodynamics of Organic Molecules Predictable?

McDonagh

Palmer

Mourik

et al. 2016

J. Chem. Inf. Model.

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We compare a range of computational methods for the prediction of sublimation thermodynamics (enthalpy, entropy and free energy of sublimation). These include a model from theoretical chemistry that utilizes crystal lattice energy minimization (with the DMACRYS program) and QSPR models generated by both machine learning (Random Forest and Support Vector Machines) and regression (Partial Least Squares) methods. Using these methods we investigate the predictability of the enthalpy, entropy and free energy of sublimation, with consideration of whether such a method may be able to improve solubility prediction schemes. Previous work has suggested that the major source of error in solubility prediction schemes involving a thermodynamic cycle via the solid state is in the modeling of the free energy change away from the solid state. Yet contrary to this conclusion other work has found that the inclusion of terms such as the enthalpy of sublimation in QSPR methods 2 does not improve the predictions of solubility. We suggest the use of theoretical chemistry terms, detailed explicitly in the methods section, as descriptors for the prediction of the enthalpy and free energy of sublimation. A dataset of 158 molecules with experimental sublimation thermodynamics values and some CSD refcodes has been collected from the literature and is provided with their original source references.

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Section: Introductionmentioning

confidence: 99%

Are the Sublimation Thermodynamics of Organic Molecules Predictable?

McDonagh

Palmer

Mourik

et al. 2016

J. Chem. Inf. Model.

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“…30 values seem quite unrealistic. We take the values of Keiser and Kana'an 31 and give in Table 7 values of log K s based on À15.10 as the value of log C g for the fourteen solvents.…”

Section: Tetraphenylgermaniummentioning

confidence: 99%

Gas–solvent and water–solvent partition coefficients of the tetraphenyl compounds of group (IV)

Abraham

Acree

2012

New J. Chem.

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“…5.15 mmol from SnCI, and 8.04 mmol from SnCI, total 13.2 mmol of tin. The small discrepancies for phenyl and chlorine are due to the presence of chlorine in the biphenyl fraction.…”

Section: Bond Dissociation Energiesmentioning

confidence: 99%

“…Biphenyl may be produced by the combination of two phenyl radicals (Eqn [4]) or by attack of a phenyl radical on starting material, producing biphenyl and another SnCI, radical (Eqn [5]). The production of chlorobenzene may arise either from the combination of a phenyl radical and a chlorine atom (Eqn [6]) or via the reaction of a phenyl radical and PhSnCl,, giving chlorobenzene and a PhSnCI, radical (Eqn [7]).…”

Section: Bond Dissociation Energiesmentioning

confidence: 99%

Thermolysis of the phenyltin chlorides, Ph_xSnCl_4–x, (x=1−3): Products and pathways

Chandrasiri

Wilkie

1993

Applied Organom Chemis

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The thermal degradation of triphenyltin chloride, diphenyltin dichloride and phenyltin trichloride has been studied by pyrolysis at 375°C in sealed tubes for various time periods. In all cases, biphenyl and tin(I1) chloride are produced. For both phenyltin trichloride and diphenyltin dichioride, ter-and poly-phenyls are also obtained. In some cases tin(1V) chloride or elemental tin are obtained. Pathways that account for all observed products are presented.

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Enthalpy and entropy of sublimation of tetraphenyltin and hexaphenylditin. Bond dissociation energy of Sn-C and Sn-Sn

Cited by 24 publications

References 2 publications

Are the Sublimation Thermodynamics of Organic Molecules Predictable?

Are the Sublimation Thermodynamics of Organic Molecules Predictable?

Gas–solvent and water–solvent partition coefficients of the tetraphenyl compounds of group (IV)

Thermolysis of the phenyltin chlorides, Ph_xSnCl_4–x, (x=1−3): Products and pathways

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Enthalpy and entropy of sublimation of tetraphenyltin and hexaphenylditin. Bond dissociation energy of Sn-C and Sn-Sn

Cited by 24 publications

References 2 publications

Are the Sublimation Thermodynamics of Organic Molecules Predictable?

Are the Sublimation Thermodynamics of Organic Molecules Predictable?

Gas–solvent and water–solvent partition coefficients of the tetraphenyl compounds of group (IV)

Thermolysis of the phenyltin chlorides, PhxSnCl4–x, (x=1−3): Products and pathways

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Thermolysis of the phenyltin chlorides, Ph_xSnCl_4–x, (x=1−3): Products and pathways