Estimation from structural group contributions

Van Krevelen DW (1990) Properties of Polymers. Their correlation with chemical structure, their numerical estimation and prediction from additive group contributions, 3rd ed. Elsevier, Amsterdam. 

The Importance of the Tg of the polymer in determining permeability is evident from the relationship in Figure 2. In most cases, the Tg is available from literature compilations (.11). Methods of estimating Tg from substituent group contributions have been described (12,13). Some qualitative guidelines for predicting the change in Tg with polymer structure are ... 

Van Krevelen, D. W. Properties of Polymers Their Correlation with Chemical Structure Their Numerical Estimation and Prediction from Additive Group Contributions. New York Elsevier, 1997. 

Their Correlation with Chemical Structure their Numerical Estimation and Prediction from Additive Group Contributions... 

THEIR CORRELATION WITH CHEMICAL STRUCTURE THEIR NUMERICAL ESTIMATION AND PREDICTION FROM ADDITIVE GROUP CONTRIBUTIONS... 

There have been several efforts to provide means for computation of the interfacial tension coefficient from characteristic parameters of the two fluids [Luciani et al., 1996a]. The most interesting relation was that found between the interfacial tension coefficient and the solubility parameter contributions, that are calculable from the group contributions. The relation makes it possible to estimate the interfacial tension coefficient from the unit structure of macromolecules at any temperature. The correlation between the experimental and calculated data for 46 polymer blends was found to be good — the correlation coefficient R = 0.815 — especially when the computational and experimental errors are taken into account. 

Bacaloglu, R., Fisch, M. Degradation and stabilization of poly(vinyl chloride). V. Reaction mechanism of poly(vinyl chloride) degradation. Polym. Degrad. Stabil. 47(1), 33-57 (1995) van Krevelen, D.W. Properties of Polymers. Their Correlation with Chemictil Structure. Their Numerical Estimation and Prediction from Additive Group Contributions, 3rd edn., pp. 627-639. Elsevier, Amsterdam (1990)... 

Festag R, Alexandratos SD, Cook KD, Joy DC, Annis B, Wunderlich B (1997) Single-and Few-chain Polystyrene Particles by Electrospray. Macromolecules 30 6238-6242. van Krevelen DW ed (1997) Properties of Polymers Their Correlation with Chemical Structure Their Numerical Estimation and Prediction from Additive Group Contributions, 3" edn. Elsevier, Amsterdam. 

The second column of Table 6.7 gives the y values estimated from Ps. There is a rather large discrepancy from those obtained by contact angle experiments (which is in the last column). Clearly, the parachor approach is not suitable for the surface tension estimation of TLCPs. The third column summarizes the ys estimated from Ecoh- In order to calculate Ecoh values, three structural group contribution tables have been chosen and evaluated. They are Hoftyzer and Van Krevelen, Hayes, and Fedors tables [60]. The Ecoh value used for the p-naphthalene group is estimated from a combination of Ecoh values of p-phenylene, ethylene, and other groups. For readers information, Hoftyzer and Van Krevelen and Hayes do not provide Ecoh value for the p-naphthalene group. 

Truong V-T (1992) Thermal degradation of polypyrrole effect of temperature and film thickness. Synth Met 52 33-44 Van Beusichem B, Ruberto MA (2005) Introduction to polymer additives and stabilization. A presentation to product quality research institute http //www.pqri.org/... /posters/Polymer Additives PQRI Poster.pdf Accessed 26 June 2011 Van Krevelen DW, Nijenhuis KT (2009) Properties of polymers. Their correlation with chemical structure their numerical estimation and prediction from additive group contributions, 4th edn. Elsevier, Amsterdam Wang Y, Rubner MF (1990) Stability studies of the electrical conductivity of various poly (3-alkylthiophenes). Synth Met 39 153-175... 

Hansen [1] pioneered the classification of polymeric materials in terms of the three partial solubility parameters. The solubility parameters of many polymers may be found in standard references like Barton s handbooks [2,3]. Estimates of the polymer solubility parameters as determined from the group contribution theory based on chemical structure are also described in Barton s books. The most exact determinations utilize the solubility behavior of the polymer in a series of solvents with varying degrees of polarity and hydrogen bond character (hexane to water). Hansen first used this type of solubility... 

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