Prediction of the critical temperatures (liquid-vapor) of organic compounds

2006 ◽  
Vol 80 (11) ◽  
pp. 1809-1815 ◽  
Author(s):  
I. A. Nesterov ◽  
T. N. Nesterova ◽  
A. G. Nazmutdinov ◽  
N. N. Vodenkova ◽  
T. P. Novozhenina
Keyword(s):  
Organic Compounds ◽  
Critical Temperatures ◽  
Liquid Vapor

The critical temperatures and pressures of thirty organic compounds

1974 ◽  
Vol 24 (6) ◽  
pp. 359-372 ◽  
Author(s):  
Douglas Ambrose ◽  
Brian E. Broderick ◽  
Roger Townsend
Keyword(s):  
Organic Compounds ◽  
Critical Temperatures

The critical temperatures and pressures of thirty organic compounds

2007 ◽  
Vol 24 (6) ◽  
pp. 359-372 ◽  
Author(s):  
Douglas Ambrose ◽  
Brian E. Broderick ◽  
Roger Townsend
Keyword(s):  
Organic Compounds ◽  
Critical Temperatures

IMPROVED PREDICTION OF CRITICAL TEMPERATURES AND CRITICAL PRESSURES FOR NORMAL ALKANES CnH2n+2 WITH n ≤ 43 AND BRANCHED ALKANES WITH n ≤ 9 FROM RATHER SIMPLE TOPOLOGICAL DESCRIPTORS

2003 ◽  
Vol 02 (01) ◽  
pp. 33-41 ◽  
Author(s):  
GERMÁN KRENKEL ◽  
EDUARDO A. CASTRO
Keyword(s):  
Experimental Data ◽  
Organic Compounds ◽  
Molecular Descriptors ◽  
Topological Descriptors ◽  
Chemical Bonds ◽  
Topological Properties ◽  
Critical Temperatures ◽  
Normal Alkanes ◽  
Coordination Numbers ◽  
Branched Alkanes

Critical temperatures and critical pressures are calculated within the framework of the QSPR theory for a set of normal alkanes and a set of branched alkanes. The chosen molecular descriptors are the simplest topological properties: number of atoms, coordination numbers and chemical bonds. Predictions are quite satisfactory when compared with the available experimental data. These results are in line with other similar ones for a set of diverse organic compounds. Some possible future extensions are pointed out.

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