A simple method to evaluate, correlate and predict boiling and flash points of alkynes

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 […]

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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 […]

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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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Visualisasi orbital molekul dan kristal

Pengantar Download Molden: ftp://ftp.cmbi.umcn.nl/pub/molgraph/molden/bin/Windows/ States versus Orbit Atom, molekul, dan padatan ada di states. Orbit adalah fungsi gelombang satu elektron dan tidak pernah dapat diamati di banyak sistem elektron.Namun, visualisasi orbital molekul dan kristal yang diperoleh dari ab initio telah menjadi alat yang berguna untuk menafsirkan perhitungan kuantum-kimia. Berikut ini Anda akan menemukan petunjuk langkah demi langkah cara […]

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