Journal of the Brazilian Chemical Society Print version ISSN 0103-5053 J. Braz. Chem. Soc. vol.23 no.10 São Paulo Oct. 2012 Epub Nov 06, 2012 https://doi.org/10.1590/S0103-50532012005000064 Justin M. GodinhoI; Felix A. CarrollI; Frank H. QuinaII,* IDepartment of Chemistry, Davidson College, 28035 Davidson, NC, USA IIInstituto de Química, Universidade de São Paulo, CP 26077, 05513-970 São Paulo-SP, Brazil ABSTRACT Boiling points (TB) of acyclic alkynes are predicted from […]
Category: Komputasi
QSPR Calculation of Normal Boiling Points of Organic Molecules Based on the Use of Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals
by Maykel Pérez González 1,Andrey A. Toropov 2,Pablo R. Duchowicz 3 andEduardo A. Castro 3,*1Department of Drug Design, Experimental Sugar Cane Station “Villa Clara-Cienfuegos”, Ranchuelo, Villa Clara, C.P. 53100, Cuba2Vostok Holding Innovation Company, Sadik Azimov 4th Street, 15, Tashkent 700000, Uzbekistan3INIFTA, Suc.4, C.C. 16, La Plata 1900, Argentina*Author to whom correspondence should be addressed.Molecules2004, 9(12), 1019-1033; https://doi.org/10.3390/91201019Received: 8 July 2004 / Accepted: 4 […]
Prediction of the Normal Boiling Points of Organic Compounds from Molecular Structures with a Computational Neural Network Model
View Author InformationCite this: J. Chem. Inf. Comput. Sci. 1999, 39, 6, 974–983Publication Date:November 3, 1999https://doi.org/10.1021/ci990071lCopyright © 1999 American Chemical SocietyRIGHTS & PERMISSIONS Abstract Computational methods were used to link the molecular structures of diverse, industrially important, organic compounds from three different data sets to their normal boiling points. The data were provided by the Design Institute […]
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