Appendix

C3

Estimation of HSP from Multilevel DatadBitumen

Table C3-3 HSP Optimization with Sample 12 Bitumen

Optimized

Solubility
Grade

Optimum
RA

d
Disperse

d
Polar

dH
Bonding

DF

MPa

GOOD
& IN

BAD
&
OUT

BAD
& IN

GOOD
& OUT

5.223

17.96

4.54

3.47

0.9597

29

6.832

17.52

4.01

1.56

0.9688

12

25

8.716

17.90

3.95

4.46

0.8551

18

17

11.325

16.26

7.71

3.01

0.9188

28

12

20.618

16.18

18.06

1.01

0.9709

36

16.972

13.85

9.14

10.51

1.000

42

When the bright line for Solubility Grade is raised to

2, the results in Table C3-2 appear nearly without aw3.
All 12 solvents with Solubility Grade 1 are recognized
as being IN, but two additional with Solubility Grade
values of 2 are also noted as GOOD. One of these two
solvents (isophorone) is located outside the solubility
sphere.
This author believes that the best estimate of optimized
HSP values for sample 2 of bitumen is that obtained with
a Solubility Grade of 2 in Table C3-2dbecause it has the
DF value closest to 1, although both classications produce
40 of 42 solvents correctly sited relative to the solubility
sphere.
There are nine solvents recognized in the sample 12 (Table
C3-3) as GOOD by having a Solubility Grade value of 1.
Not surprisingly, a similar aw (Box C3.1) to that
noted with sample 2 of bitumen is also found with
sample 12 of bitumen4,5. While the Solubility Grade
value of 1 does not produce the appropriate number (11)
of GOOD samples noted as being within (IN) the
solubility sphere, the Solubility Grade value of 2 does
not, either.

3
The optimized HSP values reported for bitumen by Redelius for
Solubility Grade of 2 are 17.9, 5.1, 3.1 MPa1/2, and 5.8 for disperse,
polar, hydrogen bonding, and RO respectively. These values reported by
Redelius produce an overall desirability function (DF) of 0.9975 as
calculated by Equation C1-4.
4
The HSP values reported by Redelius for Solubility Grade of 1 are 17.9,
4.5, 3.3, and 5.5 MPa1/2 for disperse, polar, hydrogen bonding, and RA
respectively. These values reported by Redelius produce a desirability
function (DF) of 0.9515 as calculated by Equation C1-4.
5
The HSP values reported by Redelius for Solubility Grade of 2 are 17.4,
4.0, 2.0, and 6.6 MPa for disperse, polar, hydrogen bonding, and RA
respectively. These values reported by Redelius produce a desirability
function (DF) of 0.9780 as calculated by Equation C1-4.

582

This author believes that the best estimate of optimized

HSP values for sample 12 of bitumen is either that
obtained with a Solubility Grade of 1 or 2 in Table C3-3,
though neither evaluation has a DF value of 1.
There are several points to note about the geometric
(spherical as described in Appendix C2, Equation C2-1)
approach to estimation of HSP values of chemicals (polymers/oils/solvents).

A consequence of accepting more solvents as GOOD

(a higher value of the bright line Solubility Grade) is
that the RO value increases. In other words, the sphere
encompassing more GOOD solvents must be larger
than the one encompassing fewer. This is evident with
both samples 2 and 12 in Tables C3-2 and C3-3,
respectively.
A perfect value of DF, the value of 1, is no guarantee
that a successful optimization has been completed
(Box C3.2). Note those values found in Tables C3-2 and
C3-3 for Solubility Grades of 5 and 6. Here the sphere
radius (RO) has been expanded to include nearly all
Solubility Grade = 5 and all Solubility Grade = 6
solvents, and they are considered to be acceptable.
Optimization to produce this value of RO is articialdit
enables a value of DF = 1 by RO being expanded to
accept all test data as GOOD. Thats not optimization;
its inclusion without criteria.
It may not always be possible to obtain a perfect
value of DF 1 by optimization. The reason is
described in Section C2.B. One may have to accept a DF
of slightly less than 1 in order to adequately represent
the solubility experiments so the HSP values derived
from them can be used to successfully predict other
solubility behavior. It is derivation of useful HSP values
which is the goal of optimization, not location of an RO
that produces a DF 1.