Abstract
Boiling point numbers (YBP) of alkylbenzenes are predicted directly from the molecular structure with the relationship YBP = Ari + 1.726 + 2.779C + 1.716M3 + 1.564M + 4.204E3 + 3.905E – 0.329D + 0.241G + 0.479V + 0.967T + 0.574S. Here, Ari is a parameter that depends upon the substitution pattern of the aromatic ring, while the remainder of the equation is the same as that reported earlier for calculating the YBP values of alkanes. The boiling points (TB) of the alkylbenzenes are then calculated from the relationship TB (K) = −16.802YBP2/3 + 337.377YBP1/3 – 437.883. For a data set consisting of 130 alkylbenzenes having 7–40 carbon atoms, the average absolute deviation between the literature and predicted TB values was 1.67 K and the R2 of the correlation was 0.999. In addition, YBP values calculated with this method can be used to predict the flash points of the alkylbenzenes.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
