Naslov
Bond Additive Modeling 6. Randomness vs. Design

Autori
Vukičević, Damir

Izvornik
MATCH : communications in mathematical and in computer chemistry (0340-6253) 65 (2011); 415-426

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
radnomness; design; correlation

Sažetak
In this paper we analyze predictions of properties of octane isomers given by International Academy of Mathematical Chemistry (IAMC). Recently it was shown that one-parameter linear models based on the Adriatic descriptors have higher coefficient of determination 2 r for 10 out of 16 properties than the analogous models based on the benchmark set of descriptors given by IAMC. However, it is possible that some of these results are the results of the pure chance. Here, we propose the series of five additional tests to test whether these results are obtained by chance or if they are the result of insightful design. It is indicated that the predictions of the melting point (not even analyzed in [1]), density (result commented as doubtful in [1]), molar volume (also results commented as doubtful in [1]), heat capacity and octanol-water partition coefficient at P constant may be the results of pure chance and it seems that predictions of heat capacity at T constant, enthalpy of vaporization, standard enthalpy of vaporization, molar octane number and total surface area are the results of the insightful design.

Izvorni jezik
Engleski

Znanstvena područja
Matematika, Kemija

POVEZANOST RADA