Table 1.

List of the atom type definitions, radius parameters for SAS calculations and the weights of the WSAS entropy model when k in Eq. 4 is set to 0.461.

Atom Type	Radius (Å)	Weight (cal/(molKÅ2))	Definition
h1	1.2	0.1676	Hydrogen on aliphatic carbon with one electron-withdrawal group
h2	1.2	0.1539	Hydrogen on aliphatic carbon with two electron-withdrawal groups
h3	1.2	0.1656	Hydrogen on aliphatic carbon with three electron-withdrawal groups
h4	1.2	0.1708	Hydrogen on aromatic carbon with one electron-withdrawal group
h5	1.2	0.1551	Hydrogen on aromatic carbon with two electron-withdrawal groups
ha	1.2	0.1525	Hydrogen bonded to sp1 and sp2 carbon
hc	1.2	0.1670	Hydrogen bonded to sp3 carbon
hn	1.2	0.1605	Hydrogen bonded to nitrogen
ho	1.2	0.0984	Hydrogen bonded to oxygen
hs	1.2	0.1225	Hydrogen bonded to sulfur
hp	1.2	0.1274	Hydrogen bonded to phosphorus
hw	same as	ho	Hydrogen of water
hx	same as	h3	Hydrogen on aliphatic carbon next to a positively charged group
c	1.74	0.0881	sp2 carbon in C=O and C=S
c1	1.74	0.0974	sp1 carbon
c2	1.74	0.0374	sp2 carbon, aliphatic
c3	1.74	−0.0419	sp3 carbon, aliphatic
ca	1.74	0.0352	sp2 carbon, aromatic
cc/cd	1.74	0.0308	Inner sp2 carbon in conjugated ring systems
ce/cf	1.74	0.0321	Inner sp2 carbon in conjugated chain systems
cg/ch	1.74	0.1080	Inner sp1 carbon in conjugated ring systems
cp/cq	1.74	0.0260	bridge sp2 carbon in biphenyl
cu	same as	c2	sp2 carbon in three-membered rings
cv	same as	c2	sp2 carbon in four-membered rings
cx	same as	c3	sp3 carbon in three-membered rings
cy	same as	c3	sp3 carbon in four-membered rings
cz	same as	c2	sp2 carbon in guanidine
n	1.54	0.0194	sp2 nitrogen in amides
n1	1.54	0.1824	sp1 nitrogen
n2	1.54	0.1647	sp2 nitrogen with two substituents, real double bond formed
n3	1.54	0.0393	sp3 nitrogen with three substituents
n4	1.54	−0.0421	sp3 nitrogen with four substituents
na	1.54	0.0585	sp2 nitrogen with three substituents
nb	1.54	0.1271	sp2 nitrogen in aromatic systems, such as pyridine
nc/nd	1.54	0.1426	Inner sp2 nitrogen in conjugated ring systems
ne/nf	1.54	0.1398	Inner sp2 nitrogen in conjugated chain systems
nh	1.54	0.0317	Amine nitrogen bonded to aromatic rings
no	1.54	0.1343	Nitrogen in nitro groups
o	1.4	0.2022	sp2 oxygen in C=O and COO−
oh	1.4	0.2105	sp3 oxygen in hydroxyl groups
os	1.4	0.1804	sp3 oxygen in ethers and esters
s	2.0	0.1592	sp1 or sp2 sulfur (P=S, C=S, etc.)
s4	2.0	0.1590	Hypervalent sulfur, three substituents
s6	2.0	0.0900	Hypervalent sulfur, four substituents
sh	2.0	0.1674	sp3 sulfur in thiol groups
ss	2.0	0.1717	sp3 sulfur other than ‘sh’, two substituents
sx	same as	s4	Conjugated sulfur, three substituents
sy	same as	s6	Conjugated sulfur, four substituents
p2	2.0	0.1821	sp2 phosphorus (C=P, etc.)
p3	2.0	0.1435	sp2 phosphorus, three substituents
p5	2.0	0.0846	hypervalent phosphorus, four substituents
pc/pd	same as	p2	Inner sp2 phosphorus in conjugated ring systems
pe/pf	same as	p2	Inner sp2 phosphorus in conjugated chain systems
p4	same as	p5	hypervalent phosphorus, three substituents
px	same as	p5	Conjugated phosphorus, three substituents
py	same as	p5	Conjugated phosphorus, four substituents
f	1.6	0.1992	Any fluorine
cl	1.79	0.2101	Any chlorine
br	2.04	0.2025	Any bromine
i	2.15	0.2012	Any iodine
si	2.1	0.0594	Any silicon
fe	2.0	0.0000	Iron
consta		34.7177	Intercept of multiple linear regression
nt