TY - JOUR
T1 - Correlation between Structure and Normal Boiling Points of Haloalkanes C1-C4 Using Neural Networks
AU - Balaban, Alexandru T.
AU - Basak, Subhash C.
AU - Colburn, Timothy
AU - Grunwald, Gregory D.
N1 - Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
PY - 1994/9/1
Y1 - 1994/9/1
N2 - By using neural networks, correlations were established between chemical structure and boiling points of chlorofluorocarbons with 1, 1–2, or 1–4 carbon atoms (15, 62, and 276 compounds, respectively) as well as of halomethanes with up to four different halogens (48 compounds). The molecular descriptors included the number of carbon atoms and of each type of halogen atom as well as topological indices. Results were validated by the jackknifing procedure. The correlation coefficients were r = 0.985–0.995. Predictions were made for the boiling points of several haloethanes.
AB - By using neural networks, correlations were established between chemical structure and boiling points of chlorofluorocarbons with 1, 1–2, or 1–4 carbon atoms (15, 62, and 276 compounds, respectively) as well as of halomethanes with up to four different halogens (48 compounds). The molecular descriptors included the number of carbon atoms and of each type of halogen atom as well as topological indices. Results were validated by the jackknifing procedure. The correlation coefficients were r = 0.985–0.995. Predictions were made for the boiling points of several haloethanes.
UR - http://www.scopus.com/inward/record.url?scp=0028495179&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0028495179&partnerID=8YFLogxK
U2 - 10.1021/ci00021a016
DO - 10.1021/ci00021a016
M3 - Article
AN - SCOPUS:0028495179
SN - 0095-2338
VL - 34
SP - 1118
EP - 1121
JO - Journal of chemical information and computer sciences
JF - Journal of chemical information and computer sciences
IS - 5
ER -