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Jaguar User’s Guide
Chapter 12: The pKa Prediction Module
pKa
calc.
pKa
exp.
Dev.
3,3-methylphenylglutarimide
10.2
9.2
1.0
3,3-dimethylsuccinimid
8.9
9.5
-0.6
dimethadione
7.6
6.1
1.5
phtaleimid
8.8
9.9
-1.1
succinimid
8.7
9.6
-0.9
5,5-methylphenylbarbituric
7.5
7.4
0.1
1,5,5-trimethylbarbituric
8.3
8.3
0.0
hexobarbital
8.2
8.2
0.0
5,5-dimethylbarbituric
8.1
8.0
0.1
1,5-dimethyl-5-phenylbarbituric
7.6
7.8
-0.2
5-cyclopropyltetrazole
4.9
5.4
-0.5
5-methyltetrazole
4.8
5.6
-0.8
5-hydroxytetrazole
5.0
5.4
-0.4
5-phenoxytetrazole
4.6
4.4
0.2
5-phenyltetrazole
5.0
3.5
1.5
tetrazole
4.8
4.9
-0.1
methylamine
10.5
10.2
0.3
ethylamine
11.0
10.6
0.3
propylamine
10.7
10.6
0.1
t-butylamine
10.5
10.7
-0.2
2-aminoethanol
9.8
9.2
0.6
1,2-ethanediamine
10.1
10.7
-0.6
1,3-propanediamine
10.4
10.9
-0.5
MOLECULE
IMIDES cont.
BARBITURIC ACIDS
TETRAZOLES
PRIMARY AMINES
304
Section 12.4: Results