Estimation of Critical and Thermophysical Properties of Saturated Cyclic Alkanes by Group Contributions

Authors

  • C. Otobrise
    Department of Chemistry, Delta State University, P.M.B.1, Abraka, Nigeria.
  • G. A. Orotomah
    Department of Chemistry, Delta State University, P.M.B.1, Abraka, Nigeria.

Keywords:

Group Contributions, Critical Properties, Thermophysical Properties, Cycloalkanes

Abstract

Group Contribution Methods (GCMs) of Marrero & Gani (M & G), Constantinou & Gani (C & G) and Lydersen (LYD) were employed in the prediction of some critical and thermophysical properties(TPPs), namely; critical temperature (Tc), critical pressure (Pc), critical volume (Vc), boiling temperature (Tb) and melting temperature (Tm), for various cycloalkanes. The predicted properties were compared with available experimental data. Experimental data for T m were unfortunately very scanty in the open literature; no comparison was done to appraise any of the methods. For Tc , LYD, C & G and M & G gave average relative deviation (ARD) values of 0.02%, 1.57% and 14.64%, respectively. In the case of Vc , ARD values for LYD, C & G and M & G are 2.6 %, 23.97 %, -4.53 %, respectively. Predicted P c values using the methods gave ARD of -31.55 %, -1.49 %, -277.98 %, respectively. C & G and M & G recorded ARD values of 0.63 % and 10.30 % for Tb , respectively.

Dimensions

J. Marrero & R. Gani, “Group-contribution based estimation of pure component properties”, Fluid Phase Equilibria 183 (2001) 183.

L. Constantinou & R. Gani, “New group contribution method for estimating properties of pure compounds”, American Institution of Chemical Engineering journal 10 (40) (1994) 1697.

C. Patrascioiu & B. Doicin, “Property estimation of commercial ecological gasoline”, Chemical Engineering Transactions 43 (2015) 247.

C. W. Chidiebere, C. E. Durua , JP & C. Mbagwubu, “Application of computational chemistry in chemical reactivity: a review” , Journal of the Nigerian Society of Physical Sciences 3 (2021) 292.

C. Otobrise, “Prediction of pure component properties of alkenes and dienes by group contributions”, Chemical Engineering Transactions 80 (2020) 121.

Z. Kolská, M. Zábranský, & A. Randova, A. Group Contribution Methods for Estimation of Selected Physico-Chemical Properties of Organic Compounds. In (Ed.), Thermodynamics - Fundamentals and Its Application in Science. IntechOpen (2012). https://doi.org/10.5772/49998.

S. Chtita, M. Bouachrine & T. Lakhlifi, “Basic approaches and applications of QSAR/QSPR methods”, Revue Interdisciplinaire 1 (2016) 2.

K.O. Monago & C. Otobrise, “Estimation of pure component properties of fatty acids and esters”, Journal of Chemical Society of Nigeria 35 (2010) 143.

J. Brown, C. Zilio, & A. Cavallini, “Thermodynamic properties of eight fluorinated olefins”, International Journal of Refrigeration 33 (2010) 235.

M. Sales-Cruz, G. Aca-Aca, O. Sanchez-Daza & T. Lopez-Arenas, “Predicting critical properties, density and viscosity of fatty acids, triacylglycerols and methyl esters by group contribution methods”. Computer-Aided Chemical Engineering 28 (2010) 1763.

S. Pereda, E. Brignole & S. Bottini, Equations of state in chemical reacting systems. In: Applied Thermodynamics of Fluids, Goodwin, A. R. H. Sengers, J. V. & Peters, C. J. (Eds.), 1st Edition, United Kingdom, Royal Society of Chemistry, Cambridge (2010).

B. Schmid & J. Gmehling, “Revised parameters and typical results of the VTPR group contribution equation of state”, Fluid Phase Equilibria 317 (2012) 110.

K. Tochigi, S. Kurita, Y. Okitsu, K. Kurihara & K. Ochi, “Measurement and prediction of activity coefficients of solvents in polymer solutions using gas chromatography and a cubic- perturbed equation of state with group contribution”, Fluid Phase Equilibria 228 (2005) 527.

K. Joback & R.C. Reid, “Estimation of pure-component properties from group- contributions”, Chemical Engineering Communications 57 (1987) 233.

S. Campbell, & G. Thodos, “Prediction of saturated-liquid densities and critical volumes for polar and nonpolar substances”, Journal of Chemical and Engineering Data 30 (1985) 102.

K. Shahbaz, S. Baroutian, F.S. Mjalli, M.A. Hashim & I.M. AlNashef, “Densities of ammonium and phosphonium based deep eutectic solvents: Prediction using artificial intelligence and group contribution techniques”, Thermochimica Acta 527 (2012) 59.

H. Liaw & Y. Chiu, “A general model for predicting the flash point of miscible mixtures”, Journal of Hazardous Materials 137 (2006) 38.

R.C. Reid, J.M. Prausnitz & T.K. Sherwood, The properties of gases and liquids, United States of America, McGraw-Hill Book Company, New York (1977).

C.L. Yaws, Handbook of chemical compound data for process safety, United States of America, Gulf Publishing Company, Houston, Texas (1997).

Published

2022-08-20

How to Cite

Estimation of Critical and Thermophysical Properties of Saturated Cyclic Alkanes by Group Contributions. (2022). Journal of the Nigerian Society of Physical Sciences, 4(3), 711. https://doi.org/10.46481/jnsps.2022.711

Issue

Volume 4, Issue 3, August 2022

Section

Original Research
Copyright & Licensing

Copyright (c) 2022 C. Otobrise, G. A. Orotomah

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

Estimation of Critical and Thermophysical Properties of Saturated Cyclic Alkanes by Group Contributions. (2022). Journal of the Nigerian Society of Physical Sciences, 4(3), 711. https://doi.org/10.46481/jnsps.2022.711

Similar Articles

81-90 of 135

You may also start an advanced similarity search for this article.