Notes - The Reaction of Perfluoroalkyl Isocyanates with Alcohols

DANNLEY, R. L.; Lukin, Marvin

doi:10.1021/jo01115a609

J. Org. Chem.

1956

DOI: 10.1021/jo01115a609

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Notes - The Reaction of Perfluoroalkyl Isocyanates with Alcohols

R. L. DANNLEY¹,

Marvin Lukin²

Abstract: Acid-catalyzed hydrolysis of this ortho ester produced the ester CF3CHCIC02CH3, a compound previously prepared by the hydrolysis of CF3CC1 = CClOCHg. The amide CF3CHC1C0NH2, also prepared from this hydrolysis product, melted at the same temperature as that prepared above.

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Cited by 6 publications

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CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals

Bhhatarai

Teetz

Liu

et al. 2011

Molecular Informatics

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Quantitative structure property relationship (QSPR) studies on per- and polyfluorinated chemicals (PFCs) on melting point (MP) and boiling point (BP) are presented. The training and prediction chemicals used for developing and validating the models were selected from Syracuse PhysProp database and literatures. The available experimental data sets were split in two different ways: a) random selection on response value, and b) structural similarity verified by self-organizing-map (SOM), in order to propose reliable predictive models, developed only on the training sets and externally verified on the prediction sets. Individual linear and non-linear approaches based models developed by different CADASTER partners on 0D-2D Dragon descriptors, E-state descriptors and fragment based descriptors as well as consensus model and their predictions are presented. In addition, the predictive performance of the developed models was verified on a blind external validation set (EV-set) prepared using PERFORCE database on 15 MP and 25 BP data respectively. This database contains only long chain perfluoro-alkylated chemicals, particularly monitored by regulatory agencies like US-EPA and EU-REACH. QSPR models with internal and external validation on two different external prediction/validation sets and study of applicability-domain highlighting the robustness and high accuracy of the models are discussed. Finally, MPs for additional 303 PFCs and BPs for 271 PFCs were predicted for which experimental measurements are unknown.

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CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals

Bhhatarai

Teetz

Liu

et al. 2011

Molecular Informatics

View full text Add to dashboard Cite

show abstract

?-hydroperfluoroisopropylisocyanate

Del'tsova¹,

Krasuskaya²,

Gambaryan³

et al. 1967

Russ Chem Bull

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Some reactions of perfluoroalkyl isocyanates

Del'tsova¹,

Krasuskaya²,

Knunyants³

1967

Russ Chem Bull

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Notes - The Reaction of Perfluoroalkyl Isocyanates with Alcohols

Abstract: Acid-catalyzed hydrolysis of this ortho ester produced the ester CF3CHCIC02CH3, a compound previously prepared by the hydrolysis of CF3CC1 = CClOCHg. The amide CF3CHC1C0NH2, also prepared from this hydrolysis product, melted at the same temperature as that prepared above.

Cited by 6 publications

References 0 publications

CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals

CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals

?-hydroperfluoroisopropylisocyanate

Some reactions of perfluoroalkyl isocyanates

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