On the Analysis and Assessment of First-Order Group Contribution Models for the Calculation of Normal Boiling Point and Critical Properties of Pure Compounds

Table 2

Functional groups of the first-order GCMs used to calculate critical properties and normal boiling point of pure compounds.

No.
Groups without rings
1	-CH3
2	-CH2-
3	>CH-
4	>C<
5	=CH2
6	=CH-
7	=C<
8	=C=
9	≡C-
10	≡CH
Groups with rings
11	-CH2-
12	>CH-
13	=CH-
14	>C<
15	=C<
Groups with oxygen
16	-OH (alcohol)
17	-OH (phenol)
18	-O- (without rings)
19	-O- (with rings)
20	>C=O (without rings)
21	>C=O (with rings)
22	-CHO (aldehyde)
23	-COOH (acid)
24	-COO- (ester)
25	=O (others)
Groups with nitrogen
26	>NH (without rings)
27	>NH (with rings)
28	>N- (without rings)
29	>N- (with rings)
30	-N= (without rings)
31	-N= (with rings)
32	-NH2 (without rings)
33	-NO2
34	-CN
Groups with halogen
39	-S- (without rings)
40	-S- (with rings)
41	=S<
42	≥S≤
43	-SH
Groups with silicon
44	>Si< (without rings)
45	>Si< (with rings)
46	>SiH-
47	-SiH3
Groups with metals
48	-Fe-
49	>Ti<
Groups with boron
50	>B-