Prediction of olefin boiling points from molecular structure

Journal Article · Thu Oct 01 04:00:00 EDT 1987 · Anal. Chem.; (United States)

DOI:https://doi.org/10.1021/ac00146a002· OSTI ID:6087435

Hansen, P J; Jurs, P C

The normal boiling points for olefins are predicted by use of exclusively topological descriptors derived from molecular structure. Predictive equations having from one to eight independent variables were obtained by applying multiple linear regression analysis to a set of topological descriptors (independent variables) and the observed boiling points of 123 C/sub 2/-C/sub 10/ olefins (dependent variable). The best model found, which included eight descriptors, yielded a correlation coefficient of 0.999 and an estimated standard deviation of 1.78 /sup 0/C.

• Research Organization: Pennsylvania State Univ., University Park
• OSTI ID: 6087435
• Journal Information: Anal. Chem.; (United States), Journal Name: Anal. Chem.; (United States) Vol. 59:19; ISSN ANCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ALKENES
BOILING POINTS
DATA
EQUATIONS
HYDROCARBONS
INFORMATION
MATHEMATICAL MODELS
MATHEMATICS
MOLECULAR STRUCTURE
NUMERICAL DATA
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
PREDICTION EQUATIONS
REGRESSION ANALYSIS
STATISTICS
THEORETICAL DATA
THERMODYNAMIC PROPERTIES
TRANSITION TEMPERATURE