Quantitative structure-property relationships for prediction of boiling point, vapor pressure, and melting point.
Boiling point, vapor pressure, and melting point are important physicochemical properties in the modeling of the distribution and fate of chemicals in the environment. However, such data often are not available, and therefore must be estimated. Over the years, many attempts have been made to calculate boiling points, vapor pressures, and melting points by using quantitative structure-property relationships, and this review examines and discusses the work published in this area, and concentrates particularly on recent studies. A number of software programs are commercially available for the calculation of boiling point, vapor pressure, and melting point, and these have been tested for their predictive ability with a test set of 100 organic chemicals.
Dearden
John C
JC
School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool L3 3AF, United Kingdom. j.c.dearden@livjm.ac.uk
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D004785:Environmental Pollutants; D005544:Forecasting; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D014835:Volatilization
D004785:Environmental Pollutants