TY - JOUR
T1 - Development of novel property prediction methods for phase equilibrium calculations based On the molecular Structure
AU - Snacham, Mordechai
AU - Cholakov, Georgi St
AU - Stateva, Roumiana P.
AU - Brauner, Neima
PY - 2009
Y1 - 2009
N2 - A new method for applying Quantitative Structure Property Relationship type methods for prediction of properties needed for phase equilibrium calculation, is presented. The use of the new method is demonstrated by predicting vapor pressure for members of the 1-alkene homologous series. It is shown that the new method, enables the prediction of vapor pressure within experimental uncertainty, depending on the level of similarity between the predictive compounds and the target compound.
AB - A new method for applying Quantitative Structure Property Relationship type methods for prediction of properties needed for phase equilibrium calculation, is presented. The use of the new method is demonstrated by predicting vapor pressure for members of the 1-alkene homologous series. It is shown that the new method, enables the prediction of vapor pressure within experimental uncertainty, depending on the level of similarity between the predictive compounds and the target compound.
KW - Molecular structure
KW - Phase equilibria
KW - Property prediction
KW - QSPR
UR - http://www.scopus.com/inward/record.url?scp=77649319966&partnerID=8YFLogxK
U2 - 10.1016/S1570-7946(09)70382-7
DO - 10.1016/S1570-7946(09)70382-7
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AN - SCOPUS:77649319966
SN - 1570-7946
VL - 27
SP - 969
EP - 974
JO - Computer Aided Chemical Engineering
JF - Computer Aided Chemical Engineering
IS - C
ER -