New Group Contribution Method for Predicting the Critical Pressures of Fatty Acids and Triglycerides

Charles Otobrise; Kenneth Osondu Monago

doi:doi:10.11648/j.ijctc.20150306.11

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New Group Contribution Method for Predicting the Critical Pressures of Fatty Acids and Triglycerides

Charles Otobrise, Kenneth Osondu Monago

Published in International Journal of Computational and Theoretical Chemistry (Volume 3, Issue 6)

Received: 9 October 2015 Accepted: 21 October 2015 Published: 30 October 2015

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Abstract

A new and useful method for evaluating and predicting the critical pressures (P_c) of n-fatty acids and triglycerides was developed in this study. Logarithmic equations which required critical temperature (T_c) and normal boiling temperature (T_b) were proposed for the fatty acids and their corresponding triglycerides. The method predicted with good accuracy the critical pressures (P_c) of the n-fatty acids, even without the input of the compressibility factor (ΔZ_b). The deviations of predicted critical pressures from experimental values were between (0-7)%, except for Caproic and Caprylic acids; where the method under predicted the critical pressures with deviations of -6.64% and -11.31% respectively. Experimental P_c values for the triglycerides were not available in the open literature for comparison.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 3, Issue 6)
DOI	10.11648/j.ijctc.20150306.11
Page(s)	45-49
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2015. Published by Science Publishing Group

Keywords

Critical Pressures, n-Fatty Acids, Triglycerides, Enthalpies of Vapourisation, Trouton’s Rule, Clausius-Clapeyron Equation

References

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[2]	Y. Nannoolal, (2004), Development of a Group Contribution Method for the Prediction of Normal Boiling Points of Non-electrolyte Organic Compounds(M.Sc. Thesis), University of Kwazulu-Natal, Durban, South Africa.
[3]	L.P. Cunico, R. Ceriani and R. Guirardello, (2013), Estimation of Physical Properties of Vegetable Oils and Biodiesel, Using Group Contribution Methods, Chemical Engineering Transactions, 32, 535-540.
[4]	C. H. Fisher, (1989), Evaluation and Prediction of n Fatty Acid Critical Properties, JAOCS, 66, (8) 1158-1165.
[5]	L. Constantinou and R. Gani, (1994), New Group Contribution Method for Estimating Properties of Pure Compounds, AIChE Journal, 40, (10), 1697 – 1710.
[6]	F. O. Cedeño, M. M. Prieto and J. Xiberta, (2000), Measurements and Estimate of Heat Capacity for Some Pure Fatty Acids and Their Binary and Ternary Mixtures, J. Chem. Eng. Data.45, 64-69.
[7]	J. Marrero and R. Gani, (2001), Group-Contribution Based Estimation of Pure Component Properties, Fluid Phase Equil. 183-184, 183-208.
[8]	R. Gani, P. M. Harper and M. Hostrup, (2005), Automatic Creation of Missing Groups through Connectivity Index for Pure-Component Property Prediction, Ind. Eng. Chem. Res. 44, 7262-7269.
[9]	A. Kreglenski and B. J. Zwolinski, (1961), A New Relation for Physical Properties of n-Alkanes and n-Alkyl Compounds, Journal of Physical Chemistry, 65, 1050-1054.
[10]	C. Tsonopoulos, (1987), Critical Constants of Normal Alkanes from Methane to Polyethelene, AIChE Journal, 33, (12), 2080-2084.
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[12]	A. S. Teja, R. J. Lee, D. J. Rosenthal and M. Anselme, (1990), Correlation of the Critical Properties of Alkanes and Alkanols, Fluid Phase equilib. 56, 153-158.
[13]	K. Magoulas and D. P. Tassios, (1990), Thermo physical Properties of n-Alkanes from C₁ to C₂₀ and their Prediction to Higher Ones, Fluid Phase Equilibr. 56, 119-123.
[14]	C. Tsonopoulos and Z. Tan, (1993): On the Continuity of the Gaseous and Liquid States (doctoral dissertation), Universiteit Leiden.
[15]	G.W. Gokel, (2004), Dean’s Handbook of Organic Chemistry, 2^nd Edition, McGraw-Hill Companies, Inc. U.S.A.
[16]	V. Majer and V. Svoboda, (1985), Enthalpies of Vapourisation of Organic Compounds, Blackwell Scientific Publications, Oxford.
[17]	K. Ruzicka and V. Majer, (1994), Simultaneous Treatment of Vapour Pressures and Related Thermal Data Between the Triple and Normal Boiling Point Temperatures for n-Alkanes C₅-C₂₀, J. Phys. Chem. Ref. Data 23, (1) 24.
[18]	M. Sales-Cruz, G. Aca-Aca, O. Sanchez-Daza and T. Lopez-Arenas, (2010), Predicting Critical Properties, Density and Viscosity of Fatty Acids, Triacylglycerols and Methyl Esters by Group Contribution Methods, 20^th European Symposium on Computer Aided Process Engineering, Elsevier B.V.
[19]	D. Ambrose, (1978), Correlation and Estimation of Vapour – Liquid Critical Properties: I Critical Temperatures of Organic Compounds, NPL Report Chem. 92, National Physical Laboratory, Teddington, UK.
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APA Style

Charles Otobrise, Kenneth Osondu Monago. (2015). New Group Contribution Method for Predicting the Critical Pressures of Fatty Acids and Triglycerides. International Journal of Computational and Theoretical Chemistry, 3(6), 45-49. https://doi.org/10.11648/j.ijctc.20150306.11

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ACS Style

Charles Otobrise; Kenneth Osondu Monago. New Group Contribution Method for Predicting the Critical Pressures of Fatty Acids and Triglycerides. Int. J. Comput. Theor. Chem. 2015, 3(6), 45-49. doi: 10.11648/j.ijctc.20150306.11

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AMA Style

Charles Otobrise, Kenneth Osondu Monago. New Group Contribution Method for Predicting the Critical Pressures of Fatty Acids and Triglycerides. Int J Comput Theor Chem. 2015;3(6):45-49. doi: 10.11648/j.ijctc.20150306.11

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@article{10.11648/j.ijctc.20150306.11,
  author = {Charles Otobrise and Kenneth Osondu Monago},
  title = {New Group Contribution Method for Predicting the Critical Pressures of Fatty Acids and Triglycerides},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {3},
  number = {6},
  pages = {45-49},
  doi = {10.11648/j.ijctc.20150306.11},
  url = {https://doi.org/10.11648/j.ijctc.20150306.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20150306.11},
  abstract = {A new and useful method for evaluating and predicting the critical pressures (Pc) of n-fatty acids and triglycerides was developed in this study. Logarithmic equations which required critical temperature (Tc) and normal boiling temperature (Tb) were proposed for the fatty acids and their corresponding triglycerides. The method predicted with good accuracy the critical pressures (Pc) of the n-fatty acids, even without the input of the compressibility factor (ΔZb). The deviations of predicted critical pressures from experimental values were between (0-7)%, except for Caproic and Caprylic acids; where the method under predicted the critical pressures with deviations of -6.64% and -11.31% respectively. Experimental Pc values for the triglycerides were not available in the open literature for comparison.},
 year = {2015}
}

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TY  - JOUR
T1  - New Group Contribution Method for Predicting the Critical Pressures of Fatty Acids and Triglycerides
AU  - Charles Otobrise
AU  - Kenneth Osondu Monago
Y1  - 2015/10/30
PY  - 2015
N1  - https://doi.org/10.11648/j.ijctc.20150306.11
DO  - 10.11648/j.ijctc.20150306.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 45
EP  - 49
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20150306.11
AB  - A new and useful method for evaluating and predicting the critical pressures (Pc) of n-fatty acids and triglycerides was developed in this study. Logarithmic equations which required critical temperature (Tc) and normal boiling temperature (Tb) were proposed for the fatty acids and their corresponding triglycerides. The method predicted with good accuracy the critical pressures (Pc) of the n-fatty acids, even without the input of the compressibility factor (ΔZb). The deviations of predicted critical pressures from experimental values were between (0-7)%, except for Caproic and Caprylic acids; where the method under predicted the critical pressures with deviations of -6.64% and -11.31% respectively. Experimental Pc values for the triglycerides were not available in the open literature for comparison.
VL  - 3
IS  - 6
ER  -

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Author Information

Charles Otobrise

Department of Chemistry, Delta State University, Abraka, Nigeria
Kenneth Osondu Monago

Department of Pure and Industrial Chemistry, University of Port - Harcourt, Choba, Port- Harcourt, Nigeria

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APA Style

Charles Otobrise, Kenneth Osondu Monago. (2015). New Group Contribution Method for Predicting the Critical Pressures of Fatty Acids and Triglycerides. International Journal of Computational and Theoretical Chemistry, 3(6), 45-49. https://doi.org/10.11648/j.ijctc.20150306.11

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ACS Style

Charles Otobrise; Kenneth Osondu Monago. New Group Contribution Method for Predicting the Critical Pressures of Fatty Acids and Triglycerides. Int. J. Comput. Theor. Chem. 2015, 3(6), 45-49. doi: 10.11648/j.ijctc.20150306.11

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AMA Style

Charles Otobrise, Kenneth Osondu Monago. New Group Contribution Method for Predicting the Critical Pressures of Fatty Acids and Triglycerides. Int J Comput Theor Chem. 2015;3(6):45-49. doi: 10.11648/j.ijctc.20150306.11

Copy | Download

@article{10.11648/j.ijctc.20150306.11,
  author = {Charles Otobrise and Kenneth Osondu Monago},
  title = {New Group Contribution Method for Predicting the Critical Pressures of Fatty Acids and Triglycerides},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {3},
  number = {6},
  pages = {45-49},
  doi = {10.11648/j.ijctc.20150306.11},
  url = {https://doi.org/10.11648/j.ijctc.20150306.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20150306.11},
  abstract = {A new and useful method for evaluating and predicting the critical pressures (Pc) of n-fatty acids and triglycerides was developed in this study. Logarithmic equations which required critical temperature (Tc) and normal boiling temperature (Tb) were proposed for the fatty acids and their corresponding triglycerides. The method predicted with good accuracy the critical pressures (Pc) of the n-fatty acids, even without the input of the compressibility factor (ΔZb). The deviations of predicted critical pressures from experimental values were between (0-7)%, except for Caproic and Caprylic acids; where the method under predicted the critical pressures with deviations of -6.64% and -11.31% respectively. Experimental Pc values for the triglycerides were not available in the open literature for comparison.},
 year = {2015}
}

Copy | Download

TY  - JOUR
T1  - New Group Contribution Method for Predicting the Critical Pressures of Fatty Acids and Triglycerides
AU  - Charles Otobrise
AU  - Kenneth Osondu Monago
Y1  - 2015/10/30
PY  - 2015
N1  - https://doi.org/10.11648/j.ijctc.20150306.11
DO  - 10.11648/j.ijctc.20150306.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 45
EP  - 49
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20150306.11
AB  - A new and useful method for evaluating and predicting the critical pressures (Pc) of n-fatty acids and triglycerides was developed in this study. Logarithmic equations which required critical temperature (Tc) and normal boiling temperature (Tb) were proposed for the fatty acids and their corresponding triglycerides. The method predicted with good accuracy the critical pressures (Pc) of the n-fatty acids, even without the input of the compressibility factor (ΔZb). The deviations of predicted critical pressures from experimental values were between (0-7)%, except for Caproic and Caprylic acids; where the method under predicted the critical pressures with deviations of -6.64% and -11.31% respectively. Experimental Pc values for the triglycerides were not available in the open literature for comparison.
VL  - 3
IS  - 6
ER  -

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