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    Appendix: D. The Method of Stefanis and Panayiotou

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    This document discusses different group contribution methods for estimating critical properties like HSP (Hansen solubility parameters). It summarizes the Lydersen, Joback, and Stefanis & Panayiotou methods. The Stefanis & Panayiotou method is described as the most advanced as it includes a second layer of group contribution parameters in addition to the main layer. There are three restrictions on using this method for HSP estimation: the solvent must have more than two carbon atoms, different constants are used if polar/hydrogen bonding HSP values are below 3 MPa^1/2, and the second function may be zero if only one layer of parameters is used. Sample primary groups from the 92 groups in the Stefanis

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    Appendix: D. The Method of Stefanis and Panayiotou

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    This document discusses different group contribution methods for estimating critical properties like HSP (Hansen solubility parameters). It summarizes the Lydersen, Joback, and Stefanis & Panayiotou methods. The Stefanis & Panayiotou method is described as the most advanced as it includes a second layer of group contribution parameters in addition to the main layer. There are three restrictions on using this method for HSP estimation: the solvent must have more than two carbon atoms, different constants are used if polar/hydrogen bonding HSP values are below 3 MPa^1/2, and the second function may be zero if only one layer of parameters is used. Sample primary groups from the 92 groups in the Stefanis

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    This document discusses different group contribution methods for estimating critical properties like HSP (Hansen solubility parameters). It summarizes the Lydersen, Joback, and Stefanis & Panayiotou methods. The Stefanis & Panayiotou method is described as the most advanced as it includes a second layer of group contribution parameters in addition to the main layer. There are three restrictions on using this method for HSP estimation: the solvent must have more than two carbon atoms, different constants are used if polar/hydrogen bonding HSP values are below 3 MPa^1/2, and the second function may be zero if only one layer of parameters is used. Sample primary groups from the 92 groups in the Stefanis

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    29 views1 page

    Appendix: D. The Method of Stefanis and Panayiotou

    Uploaded by

    palanaruva
    This document discusses different group contribution methods for estimating critical properties like HSP (Hansen solubility parameters). It summarizes the Lydersen, Joback, and Stefanis & Panayiotou methods. The Stefanis & Panayiotou method is described as the most advanced as it includes a second layer of group contribution parameters in addition to the main layer. There are three restrictions on using this method for HSP estimation: the solvent must have more than two carbon atoms, different constants are used if polar/hydrogen bonding HSP values are below 3 MPa^1/2, and the second function may be zero if only one layer of parameters is used. Sample primary groups from the 92 groups in the Stefanis

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    of 1

    Estimation of HSP from Group Contribution Methods

    C8

    Appendix

    Table C8-3 Calculation of Critical Properties for Acetone

    Lydersen
    P
    Gi (0.0200  2) + (0.0400  1)
    0.0800
    Tc

    Joback

    Critical Temperature

    (0.0141  2) + (0.0380  1) 0.0662


    Tc

    55:5 273:15
    2

    0:567 0:0800  0:0800

     273:15

    (0.2270  2) + (0.2900  1) 0.7440


    Pc

    Enabling
    Equation

     273:15

    (0.0012  2) + (0.0031  1) 0.0070

    Critical Pressure

    14:504  58:1

    Pc

    0:34 0:74402

    (55  2) + (1  60) 170

    55:5 273:15
    0:584 0:965  0:0662  0:06622

    14:504
    0:113 0:0032  10 0:00702

    (65  2) + (1  62) 192

    Critical Volume

    Vc 40 170

    Vc 17:5 192

    Table C8-4 A Constants


    d Disperse

    d Polar

    d Polar LOW

    d H Bonding

    d H Bonding LOW

    17.0000

    7.6100

    2.7467

    7.7000

    1.3720

    D. THE METHOD OF STEFANIS


    AND PANAYIOTOU
    A more recent, and the most intricate to date, published
    group contribution approach is that published in
    2008 by Stefanis and PanayiotouO. Their method, identied here as SP, is more advanced because it includes
    a second layer of group contribution parameters. The
    dening general equation for the SP group contribution
    method is:
    X 
    X 
    Property A f 1
    Gi f 2
    Fi
    C8  2
    P
    P
    The functions f 1 Gi and f 2 Fi are simply linear
    functions. The former is for the main layer of group
    contribution parameters, and the second is for the second
    layer of group contribution parameters, respectively4.

    The use of a second level of group contribution parameters is not new.


    Constantinou and Gani. New Group Contribution Method for
    Estimating Properties of Pure Compounds. AIChE Journal. 1994; 40(10):
    1697e1710, described an approach for prediction of the three critical
    properties, as well as boiling point, heats of vaporization and formation,
    and melting point.

    There are three general restrictions on the use of the SP


    group contribution method for estimation of HSP:
    

    The solvent must contain more than two carbon atoms.


    In other words, one cant estimate the HSP values for
    either cis- or trans-dichloroethylene.
    The method uses different constants and
    functions where either the polar and hydrogen bonding
    HSP values are less than about 3 MPa (Table C8-4).
    The second function may be zero if there is only one
    layer of group contribution parameters in use.

    Some5, but not all, of the 92 primary groups of atoms


    selected by Stefanis and Panayiotou for their method are
    shown in Table C8-5. The A constants, from Equation
    C8-2 are given in Table C8-4.

    5
    In addition to the 55 primary groups enumerated in Table C8-5, there
    are an additional 37 primary groups which are not enumerated. These
    missing atomic groups arent found in conventional cleaning solvents.
    They include groups containing the elements phosphorus and sulfur
    (Table 1.1); groups containing acetylenic linkages; other groups such as
    CHCCH, N; and various groups bearing nitrogen atoms such
    as CH2CN, CH2NH, C5H3N, and CONHCH3.

    631

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