Additivity schemes permitting the estimation of partial molar heat capacities of organic compounds in aqueous solution

1977 ◽  
Vol 55 (21) ◽  
pp. 3700-3706 ◽  
Author(s):  
J. Peter Guthrie
Keyword(s):  
Aqueous Solution ◽  
Organic Compounds ◽  
Weighted Average ◽  
Heat Capacities ◽  
Group Contributions ◽  
Partial Molar Heat Capacities ◽  
Neutral Organic Compounds

The available [Formula: see text] values for neutral organic compounds in aqueous solution can be fitted with useful precision by additivity schemes based on atomic, bond, or group contributions. For the set of 132 compounds these schemes require 11, 14, or 49 parameters and give weighted average deviations of 14, 9, or 6 J K−1 mol−1. For acyclic molecules the atomic contributions scheme permits chemically useful estimates of [Formula: see text] to be made for compounds of C, H, O, and N.

A group equivalents scheme for free energies of formation of organic compounds in aqueous solution

1992 ◽  
Vol 70 (4) ◽  
pp. 1042-1054 ◽  
Author(s):  
J. Peter Guthrie
Keyword(s):  
Aqueous Solution ◽  
Organic Compounds ◽  
Group Contributions ◽  
Free Energies

Group contributions have been determined allowing the calculation of free energies of formation in aqueous solution for organic compounds containing carbon, hydrogen, and oxygen. The system works well for monofunctional compounds. The available literature data for 198 compounds can be accommodated using 79 parameters with an rms deviation of 0.74 kcal/mol.

Apparent molar heat capacities and volumes of unsaturated heterocyclic solutes in aqueous solution at 25 °C

1980 ◽  
Vol 58 (7) ◽  
pp. 704-707 ◽  
Author(s):  
Octavian Enea ◽  
Carmel Jolicoeur ◽  
Loren G. Hepler
Keyword(s):  
Aqueous Solution ◽  
Aqueous Solutions ◽  
Heterocyclic Compounds ◽  
Infinite Dilution ◽  
Heat Capacities ◽  
Group Additivity ◽  
Standard State ◽  
Apparent Molar Heat Capacities ◽  
Partial Molar Heat Capacities

Measurements at 25 °C with flow calorimeters and densimeters have led to heat capacities and densities of aqueous solutions of 15 unsaturated heterocyclic compounds containing nitrogen. From the results of these measurements we have obtained apparent molar heat capacities and volumes of the solutes. Extrapolations to infinite dilution have led to corresponding standard state apparent and partial molar heat capacities and volumes, which have been analyzed in terms of atomic and group additivity relationships.

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