Development of a simple method to predict boiling points and flash points of acyclic alkenes / Felix A. Carroll in Industrial & engineering chemistry research, Vol. 50 N° 24 (Décembre 2011)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 50 N° 24 (Décembre 2011) . - pp. 14221–14225 Titre : Development of a simple method to predict boiling points and flash points of acyclic alkenes Type de document : texte imprimé Auteurs : Felix A. Carroll, Auteur ; Justin M. Godinho, Auteur ; Frank H. Quina, Auteur Année de publication : 2012 Article en page(s) : pp. 14221–14225 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Boiling point Résumé : Boiling points (TB) of acyclic alkenes are predicted from their boiling point numbers (YBP)witfa the relationship TB(K) = ―16.802YBP2/3 + 337.377YBP1/3― 437.883. In turn, YBP values are calculated from structure using the relationship YBF = Oi + 1.726 + 2.779C + 1.716M3 + 1.564M + 4.204E3 + 3.905E ― 0.329D + 0.241G + 0.479V+ 0.967T+ 0.574S. Here Oi is a parameter that depends on the substitution pattern of the alkene, while the rest of the equation is the same as that reported earlier for calculating the YBP values of alkanes. For a data set consisting of 250 acyclic alkenes having from 6 to 36 carbon atoms, the average absolute deviation between literature TB values and those predicted with these equations was 1.29 K, and the R2 of the correlation was 0.999. In addition, the calculation of boiling points by this method provides a useful means to predict the flash points of alkenes from structure. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25299894 [article] Development of a simple method to predict boiling points and flash points of acyclic alkenes [texte imprimé] / Felix A. Carroll, Auteur ; Justin M. Godinho, Auteur ; Frank H. Quina, Auteur . - 2012 . - pp. 14221–14225. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 24 (Décembre 2011) . - pp. 14221–14225 Mots-clés : Boiling point Résumé : Boiling points (TB) of acyclic alkenes are predicted from their boiling point numbers (YBP)witfa the relationship TB(K) = ―16.802YBP2/3 + 337.377YBP1/3― 437.883. In turn, YBP values are calculated from structure using the relationship YBF = Oi + 1.726 + 2.779C + 1.716M3 + 1.564M + 4.204E3 + 3.905E ― 0.329D + 0.241G + 0.479V+ 0.967T+ 0.574S. Here Oi is a parameter that depends on the substitution pattern of the alkene, while the rest of the equation is the same as that reported earlier for calculating the YBP values of alkanes. For a data set consisting of 250 acyclic alkenes having from 6 to 36 carbon atoms, the average absolute deviation between literature TB values and those predicted with these equations was 1.29 K, and the R2 of the correlation was 0.999. In addition, the calculation of boiling points by this method provides a useful means to predict the flash points of alkenes from structure. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25299894

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