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This program calculates the solubility
parameter and Tg of an organic compound, oligomer or polymer from its
individual components. This program works reasonably well for
polyester, polyether and polyurethanes. For Tg calculations of acrylic
or vinyl polymers the Fox equation is a more suitable program. The program uses
additive cohesive energy
calculation according to Feddors. For
oligomers this program can also calculate the viscosity from Tg
estimates according to Kreibich &.Batzer
. The method of Alemain is used to
calculate the Tg of low molecular weight oligomers. The constant K
in this equation can vary from 3x104 to 6x104
and will have to be determined. For oligomers with similar structure
the same constant K can be used. The WLF equation according to Nielsen is used
to calculate the viscosity from Tg.
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Limitations. The estimate of the Tg of an
oligomer requires certain assumptions about the polymer structure.
This equation assumes that the polymer is has random structure and
is not crystalline. Longer side (>C9) chains in
polymer can create side chain crystallinity which will effect the
actual viscosity vs. calculated values. Selection of a the right K
value for a polymer can compensate from some of these errors in
oligomers. The viscosity is calculated at temperature of 25°C. For
polymers the number of groups entered reflects the number of groups
in the polymer or oligomer to be calculated.
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Enter Data (Total Number of Groups in
the Polymer Chain has to be entered)
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ATOM OR GROUP
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Number of groups
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-CH3
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-CH2-
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-CH<
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>C<
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H2C=
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-CH=
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>C=
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H>C=
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>C=
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PHENYL
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PHENYLENE (o,m,p)
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PHENYL (TRI SUBSTUTED)
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PHENYL (TETRA SUBSTUTED)
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PHENYL (PENTA SUBSTUTED)
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PHENYL (HEXA SUBSTUTED)
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RING CLOSURE. =>5 ATOMS
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RING CLOSURE. 3,4 ATOMS
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CONJUGATION IN RING
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-COOH
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-O>C=O
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ESTER
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>C=O
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KETONE
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-CH=O
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ALDEHYDE
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-O-C=O-C=O-O-
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OXALATE
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-C=O-O-C=O-
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ANHYDRIDE
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-C=ONH2
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AMIDE primary
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-C=ONH-
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AMIDE secondary
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-NHC=O-O-
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URETHANE
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-C=ON<
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AMIDE tertiary
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O=CH-NH-
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-NH2
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AMINE primary
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-NH-
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AMINE secondary
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-N<
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AMINE tertiary
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-N=
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-CN
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NITRILE
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-NO2
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NITRO aliphatic
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-NO2
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NITRO aromatic
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-N=C=O
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ISOCYANATE
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-O-
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ETHER
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-OH
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HYDROXYL
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-OH disubstitution adjacent carbons
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-SH
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MERCAPTAN
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-S-
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SULFIDE
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ATOMS BETWEEN X-LINK
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Will be used in future program
expansions
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Results
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Solubility parameter, cal½cm-3/2
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Molecular weight
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Density g/cm3
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Density lbs/gal
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K = 10000 x
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Universal constant between 3 to 6
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Tg compound, oligomer
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Viscosity, log (poise)
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Viscosity, poise
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Viscosity, cps
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Following Calculations are used: |
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Cohesive energy calculations according to : R.
F. Feddors., Poly. Eng. Sci. Vol. 14, No.2,147 (1974) |
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Tg calculations according to: U. T. Kreibich,
H.Batzer Ang. Macrom. Chem., 83, No.1281 (1979) 57 |
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WLF equation according to: L. E. Nielsen,
Polymer and Rheology, Marcel Dekker 1977, pp 33, 74, 133 |
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Tg as a function of MW: J. V. Alemain J. Poly.
Sci. Pol. Chem. Ed. 18 (1980) 256 |
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