Skip to main content
. 2017 Jun 25;22(7):1059. doi: 10.3390/molecules22071059

Table 4.

Atom Groups and their Contributions (in J/mol/K) for Entropy-of-Fusion Calculations.

Entry Atom Type Neighbours Contribution Occurrences Molecules
1 Const 31.12 2809 2809
2 B C3 12.34 2 2
3 B CO2 51.11 5 5
4 C sp3 H3B −4.93 3 1
5 C sp3 H2BC 4.93 3 1
6 C sp3 H3C 1.90 2944 1402
7 C sp3 H3N 15.63 279 149
8 C sp3 H3N(+) 7.07 2 2
9 C sp3 H3O 14.42 366 232
10 C sp3 H3P 21.07 3 3
11 C sp3 H3S 12.93 35 31
12 C sp3 H3Si 8.19 283 46
13 C sp3 H2C2 8.46 8600 1239
14 C sp3 H2CN 14.85 505 257
15 C sp3 H2CN(+) 19.09 29 21
16 C sp3 H2CO 14.52 952 473
17 C sp3 H2CP 17.50 3 2
18 C sp3 H2CS 16.77 166 83
19 C sp3 H2CF 12.36 1 1
20 C sp3 H2CCl 10.67 30 24
21 C sp3 H2CBr 11.79 24 17
22 C sp3 H2CJ 3.10 2 2
23 C sp3 H2CSi 8.50 62 20
24 C sp3 H2N2 5.03 20 11
25 C sp3 H2NO 8.98 8 7
26 C sp3 H2NS 43.70 4 4
27 C sp3 H2O2 22.34 23 14
28 C sp3 H2S2 29.21 7 5
29 C sp3 H2SCl 22.89 1 1
30 C sp3 H2Si2 12.02 6 3
31 C sp3 HC3 0.64 817 388
32 C sp3 HC2N 18.09 117 103
33 C sp3 HC2N(+) −9.91 16 16
34 C sp3 HC2O 10.63 357 226
35 C sp3 HC2S 9.80 18 13
36 C sp3 HC2F 8.23 2 2
37 C sp3 HC2Cl 10.38 22 10
38 C sp3 HC2Br 8.94 5 4
39 C sp3 HC2Si −14.02 1 1
40 C sp3 HCN2 1.21 2 1
41 C sp3 HCNO 23.14 7 6
42 C sp3 HCNS 23.70 1 1
43 C sp3 HCO2 19.18 30 26
44 C sp3 HCOCl 19.13 2 1
45 C sp3 HCF2 4.20 4 4
46 C sp3 HCFCl −10.16 1 1
47 C sp3 HCCl2 9.01 10 9
48 C sp3 HCClBr −3.80 1 1
49 C sp3 C4 −0.23 435 256
50 C sp3 C3N 14.87 22 20
51 C sp3 C3N(+) 12.86 6 5
52 C sp3 C3O 4.63 81 74
53 C sp3 C3S 16.54 6 6
54 C sp3 C3F 18.64 14 12
55 C sp3 C3Cl 9.23 14 9
56 C sp3 C3Br 3.44 2 2
57 C sp3 C3J 31.10 1 1
58 C sp3 C2N2 52.69 3 2
59 C sp3 C2N2(+) 4.24 7 6
60 C sp3 C2NO 34.66 1 1
61 C sp3 C2NF 47.27 1 1
62 C sp3 C2NCl(+) 13.35 1 1
63 C sp3 C2O2 13.44 47 29
64 C sp3 C2S2 10.13 1 1
65 C sp3 C2F2 −0.09 262 37
66 C sp3 C2Cl2 10.32 9 7
67 C sp3 CN3(+) 7.29 6 5
68 C sp3 CNF2 6.86 7 3
69 C sp3 COF2 −3.57 4 3
70 C sp3 CS3 30.56 4 1
71 C sp3 CSF2 41.61 2 1
72 C sp3 CSCl2 46.90 2 2
73 C sp3 CF3 3.38 91 76
74 C sp3 CF2Cl −1.55 6 5
75 C sp3 CF2Br 8.94 4 3
76 C sp3 CFCl2 −6.89 3 2
77 C sp3 CCl3 0.92 17 16
78 C sp3 NF3 11.04 1 1
79 C sp3 O2F2 20.23 1 1
80 C sp3 OF3 2.25 2 2
81 C sp3 SF3 24.96 4 4
82 C sp3 SCl3 46.90 1 1
83 C sp3 SiCl3 14.20 1 1
84 C sp2 H2=C 5.49 84 76
85 C sp2 HC=C 2.46 607 323
86 C sp2 HC=N −0.81 48 40
87 C sp2 H=CN 3.18 44 37
88 C sp2 HC=O 8.29 18 18
89 C sp2 H=CO 5.29 19 17
90 C sp2 H=CS −1.85 43 33
91 C sp2 H=CCl 10.11 3 3
92 C sp2 H=CSi 2.92 3 3
93 C sp2 HN=N 9.78 30 22
94 C sp2 HN=O −10.25 3 3
95 C sp2 H=NO 21.94 1 1
96 C sp2 H=NS 1.04 4 4
97 C sp2 HO=O 14.63 2 2
98 C sp2 C2=C 0.30 212 166
99 C sp2 C2=N 7.33 35 33
100 C sp2 C2=N(+) 2.31 1 1
101 C sp2 C=CN −2.70 51 45
102 C sp2 C=CN(+) 0.00 2 1
103 C sp2 C2=O 1.57 386 298
104 C sp2 C=CO 5.58 70 52
105 C sp2 C=CS 0.18 38 25
106 C sp2 C=CCl 3.68 20 13
107 C sp2 C=CBr 45.90 1 1
108 C sp2 =CN2 12.85 17 17
109 C sp2 =CN2(+) 6.14 1 1
110 C sp2 CN=N 1.47 25 19
111 C sp2 =CNO −1.47 6 4
112 C sp2 CN=O 0.63 366 234
113 C sp2 C=NO 9.33 5 5
114 C sp2 C=NS 7.20 7 7
115 C sp2 CN=S −2.87 10 8
116 C sp2 =CNCl 11.25 1 1
117 C sp2 CO=O 5.68 718 546
118 C sp2 CO=O(-) −16.84 19 19
119 C sp2 C=OF 9.78 3 2
120 C sp2 C=OCl 14.97 2 1
121 C sp2 C=OS 16.72 1 1
122 C sp2 =CS2 −7.29 12 2
123 C sp2 =CSCl 2.93 3 2
124 C sp2 =CSBr −4.03 1 1
125 C sp2 =CF2 11.60 3 2
126 C sp2 =CFCl 1.87 1 1
127 C sp2 =CCl2 5.32 9 8
128 C sp2 =CBr2 46.05 1 1
129 C sp2 N2=N 11.87 9 9
130 C sp2 N2=O −3.48 90 84
131 C sp2 N=NO 3.41 1 1
132 C sp2 N2=S 0.55 32 31
133 C sp2 N=NS −3.08 23 23
134 C sp2 NO=O 0.38 62 60
135 C sp2 N=OS 20.86 2 2
136 C sp2 NO=S −2.08 8 8
137 C sp2 NS=S 25.24 3 3
138 C sp2 =NS2 −12.86 2 2
139 C sp2 O2=O −9.60 10 10
140 C sp2 =OS2 6.53 1 1
141 C aromatic B:C2 −47.51 5 5
142 C aromatic H:C2 2.57 8600 1498
143 C aromatic H:C:N 1.17 108 68
144 C aromatic H:N2 −1.12 5 3
145 C aromatic :C3 −1.60 481 153
146 C aromatic C:C2 −2.58 2198 1062
147 C aromatic C:C:N 5.44 46 38
148 C aromatic :C2N −0.38 524 389
149 C aromatic :C2:N −5.26 33 20
150 C aromatic :C2N(+) 4.26 203 144
151 C aromatic :C2O 2.82 853 532
152 C aromatic :C2P −2.68 12 5
153 C aromatic :C2S 0.30 98 73
154 C aromatic :C2Si 3.80 45 21
155 C aromatic :C2F 4.24 150 69
156 C aromatic :C2Cl 5.68 860 318
157 C aromatic :C2Br 4.73 92 57
158 C aromatic :C2J 6.30 26 19
159 C aromatic :CN:N 5.87 28 27
160 C aromatic :CN:N(+) 0.05 2 1
161 C aromatic :C:NO 3.76 9 7
162 C aromatic :C:NS 2.70 2 1
163 C aromatic :C:NCl 9.38 8 8
164 C aromatic N:N2 −9.59 85 40
165 C aromatic :N2O −5.16 4 2
166 C aromatic :N2S −2.43 5 5
167 C aromatic :N2Cl 19.07 8 7
168 C sp H#C 2.83 26 23
169 C sp C#C −0.52 183 83
170 C sp =C2 7.54 4 4
171 C sp C#N 2.66 120 94
172 C sp #CSi 3.40 3 2
173 C sp N#N −16.19 1 1
174 C sp =N2 23.07 1 1
175 C sp #NO 6.78 10 4
176 C sp =N=O 14.08 6 3
177 N sp3 H2C 9.39 34 21
178 N sp3 H2C(pi) 7.89 190 160
179 N sp3 H2N 0.92 5 5
180 N sp3 H2P −16.37 1 1
181 N sp3 H2S 10.07 7 7
182 N sp3 HC2 −1.65 20 20
183 N sp3 HC2(pi) −9.81 190 133
184 N sp3 HC2(2pi) 4.73 204 169
185 N sp3 HCN −5.80 4 3
186 N sp3 HCN(pi) −2.85 8 6
187 N sp3 HCN(+)(pi) 16.06 4 2
188 N sp3 HCN(2pi) 0.95 12 11
189 N sp3 HCO(pi) 30.19 1 1
190 N sp3 HCP −6.83 2 2
191 N sp3 HCS 17.10 2 2
192 N sp3 HCS(pi) 9.38 22 22
193 N sp3 HSi2 1.67 7 2
194 N sp3 C3 −32.04 41 37
195 N sp3 C3(pi) −17.08 137 97
196 N sp3 C3(2pi) −12.64 136 108
197 N sp3 C3(3pi) 4.26 22 20
198 N sp3 C2N −18.10 3 3
199 N sp3 C2N(pi) −6.67 7 5
200 N sp3 C2N(+)(pi) 20.95 32 17
201 N sp3 C2N(2pi) −3.87 15 14
202 N sp3 C2N(3pi) 1.17 6 6
203 N sp3 C2N(+)(2pi) −0.16 12 12
204 N sp3 C2O −41.10 5 5
205 N sp3 C2O(pi) 9.25 39 15
206 N sp3 C2O(2pi) 29.03 1 1
207 N sp3 C2P 7.24 1 1
208 N sp3 C2S −25.22 3 3
209 N sp3 C2S(pi) −22.07 1 1
210 N sp3 C2S(2pi) −6.25 3 3
211 N sp3 CF2 −2.10 6 2
212 N(+) sp3 H2C2 4.33 19 19
213 N(+) sp3 C3O(-) −33.09 1 1
214 N sp2 H=C 16.94 3 3
215 N sp2 C=C −7.28 122 101
216 N sp2 C=N −11.24 64 32
217 N sp2 C=N(+) 10.95 10 7
218 N sp2 =CN −0.51 38 31
219 N sp2 =CO 0.98 32 31
220 N sp2 =CS −4.17 3 2
221 N sp2 N=N −0.32 10 6
222 N sp2 N=O 18.24 4 2
223 N aromatic :C2 5.43 222 128
224 N aromatic :C:N −4.60 6 3
225 N(+) sp2 C=NO(-) −19.90 4 4
226 N(+) sp2 CO=O(-) 1.45 248 163
227 N(+) sp2 =CO2(-) −3.88 1 1
228 N(+) sp2 NO=O(-) −1.33 48 31
229 N(+) sp2 O2=O(-) 1.85 7 5
230 N(+) sp C#C(-) 10.24 1 1
231 N(+) sp =N2(-) 2.76 6 3
232 O HC −2.00 452 254
233 O HC(pi) 3.39 478 400
234 O HN 0.63 36 12
235 O HN(pi) −1.02 19 19
236 O HP −8.39 2 1
237 O HS 60.03 5 2
238 O BC 0.00 5 5
239 O BN 0.00 5 5
240 O C2 −4.67 357 135
241 O C2(pi) −5.72 740 513
242 O C2(2pi) −3.04 267 217
243 O CN −20.33 4 4
244 O CN(pi) 0.00 1 1
245 O CN(2pi) 1.82 12 11
246 O CN(+)(pi) 0.47 7 5
247 O CO 1.80 8 4
248 O CP −6.11 47 25
249 O CP(pi) 6.35 20 17
250 O CS(pi) 1.11 3 3
251 O CSi −12.94 5 2
252 O N2(2pi)
253 O N2(+)(2pi) 0.00 1 1
254 O Si2 2.53 84 24
255 P3 C3 −6.01 3 2
256 P4 C3=O −6.07 1 1
257 P4 C=OF2 −1.93 1 1
258 P4 C=OFCl −4.92 1 1
259 P4 C=OCl2 6.84 1 1
260 P4 N2O=O 6.11 1 1
261 P4 NO2=O −7.48 1 1
262 P4 NOS=S 6.11 1 1
263 P4 O3=O −5.29 2 2
264 P4 O3=S −3.13 13 12
265 P4 CO2=O 0.00 1 1
266 P4 CO2=S 7.66 2 2
267 P4 O2S=S −5.52 7 7
268 S2 HC −0.29 19 19
269 S2 HC(pi) −11.91 2 2
270 S2 C2 −10.10 74 47
271 S2 C2(pi) 1.44 44 37
272 S2 C2(2pi) 8.54 74 60
273 S2 CN 0.00 3 3
274 S2 CN(pi) 5.57 1 1
275 S2 CS 1.49 8 4
276 S2 CS(pi) 0.18 6 4
277 S2 CP 0.00 8 8
278 S2 N2(2pi) −3.71 1 1
279 S4 C2=O −10.46 6 4
280 S4 C2=O2 −10.18 22 22
281 S4 CN=O2 1.23 31 31
282 S4 CO=O2 0.00 8 5
283 S4 C=OS 4.07 2 2
284 S4 N2=O2 4.49 2 2
285 Si H3C 0.00 1 1
286 Si HC2O −77.65 3 3
287 Si HCO2 18.28 1 1
288 Si C4 −12.05 23 18
289 Si C3O −15.58 14 9
290 Si C3Cl −8.02 2 2
291 Si C3Si −6.42 6 3
292 Si C2N2 0.00 7 2
293 Si C2O2 1.03 75 18
294 Si C2Cl2 −1.79 2 2
295 Si C2Si2 −10.09 34 5
296 Si CCl3 4.64 8 7
297 Si O4 13.30 1 1
298 H H Acceptor 6.31 153 128
299 Angle60 0.54 120 33
300 Angle90 2.37 138 29
301 Angle102 0.12 1131 342
302 Endocyclic bonds No. of single bonds −4.42 5302 680
A Based on Valid groups 188 2809
B Goodness of fit R2 0.8875 2701
C Deviation Average 12.33 2701
D Deviation Standard 16.72 2701
E K-fold cv K 10 2637
F Goodness of fit Q2 0.8727 2637
G Deviation Average (cv) 13.23 2637
H Deviation Standard (cv) 17.93 2637