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Last Update
02-Jan-2013

2011.11.15

Properties Estimation: Functional Groups list that are used in Pirika program.

The pirika program or YMB function implement to HSPiP, Functional group (FG) is determined by program automatically. Some program such as Joback method, you need input FG number manually, but it cause to miss input. FG for ring, hetero atom with resonance are also very hard to input manually.

JOBACK method:

-CH3 -CH2- (R) -OH (phenol) >NH
>CH2 >CH- (R) -O- >NH (R)
>CH- >C< (R) -O- (R) >N-
>C< =CH- (R) >C=O -N= 
=CH2 =C< (R) >C=O (R) -N= (R)
=CH- -F O=CH- (aldehyde) -CN
=C< -Cl -COOH -NO2
=C= -Br -COO- -SH
#CH -I =O -S-
#C- -OH (alcohol) NH2 -S- (R)

(Si deleted) #: means triple bond

 

Pirika method:

CH3 CH2(R) t-Bu NH -N= COOCO
CH2 CH(R) O NH(R) COO(R) COOCO(R)
CH C(R) O(R) N N(R) Pr
C =CH(R) C=O 3-OH H(C=O) i-Pr
=CH2 =C(R) C=O(R) H(N) NHCO Bu
=CH CH2CH2 HCO C#N NHCO(R) 2-Bu
=C CH2CH2(R) COOH NO2 NCO i-Bu
=C= Et COO SH NCO(R)
#CH SS 2-OH S OCOO
#C OH NH2 S(R) OCOO(R)

Can not handle Halogen atoms and aromatics.

 

Pirika method for Halogenated compounds

CH3 CCl2 OH
CH2F CFCl COO
CHF2 CH >N-
CF3 CF >N- (R)
CH2Cl CCl OMe
CHCl2 F >CH2  (R)
CCl3 Cl >CF2 (R)
CF2Cl Br >CH (R)
CFCl2 I >C< 
CHFCl H >C< (R)
CH2 CH2CH3 >C=
CHF O CHF2CF2
CF2 O (R) C2F5
CHCl C=O
CH2= CH=

For the design of alternative CFCs.

 

Newest FG: YMB-3.X, pirika new HTML5 program

Alkane groups

1 CH3 16 Bu 23 CH2CH2
2 CH2 17 2_Bu 24 CH2CH2_R
3 CH 18 iso_Bu 25 CH2CH2CH2
4 C 19 ter_Bu 110 CH2CH2CH2_R
11 CH2_R 20 Pr 128 CH2CH2CH2CH2
12 CH_R 21 iso_Pr 129 CH2CH2CH2CH2_R
13 C_R 22 Et 26 CH3_C_CH3

Olefine groups

5 CH2: 9 #CH
6 CH: 10 #C
7 C: 14 CH:_R
8 :C: 15 C:_R

Hydroxy groups

27 OH 117 OH@Ph
28 2_OH 121 OH@N
29 3_OH 147 OH_Other

Ketone groups

32 C:O 166 C:O_R@AR
33 C:O_R 120 C:O@Hal
165 C:O@AR 136 C:O@N

C=C=O (Can not calculate ketene)

Ester groups

36 COO 161 COO@AR
37 COO_R 162 COO_R@AR
101 HCOO    

Carboxylic acid groups

35 COOH 64 COOH@AR

Aldehyde groups

34 HCO 100 CHO@Ar

Nitrile groups

44 C#N 97 C#N@AR

Acid anhydride groups, Carbonate groups

57 OCOO 59 COOCO
58 OCOO_R 60 COOCO_R

Ether groups and other oxygen

30 O 130 O@P 106 O_reso
31 O_R 131 O@S 112 O-ethylene
102 O_R@AR 132 O@Si 151 O@Other
167 O@AR 104 OO 156 O_EPO
122 O@N     135 O:

Ether is attached to CF2, answer is not good.

Sulfer groups

46 SH 103 S@AR
47 S 105 S_R@AR
48 S_R 160 SH@AR
49 SS    

Other Sulfer groups

52 S:O 107 COS
119 S: 108 S_reso
    127 S{:O}2

If SO2 is attached to Nitrogen, answer is not good.

Amine groups

38 NH2 87 NH2@Ar
39 NH 163 NH@AR
40 NH_R 164 NH_R@AR
41 N 139 N@AR
42 N_R 140 N_R@AR

Other nitrogen groups

153 N:C 144 N:_reso 50 N3res
154 N:C_R 157 N:CH 51 NHres
155 N:N 158 N:CH_R 43 N:
        148 N#C

Nitro groups

45 NO2 98 NO2@AR 134 NO3

Amide urethane groups

53 NHCO 55 NCO 99 NHCOO
54 NHCO_R 56 NCO_R 152 C:ONHC:O

Aromatic groups

63 Ph 123 3s_Ph 141 1s_Naph 159 C:_rrr
65 o_Ph 124 4s_Ph 142 2s_Naph 145 CH:_reso
66 m_Ph 125 5s_Ph 143 3s_Naph 146 C:_reso
67 p_Ph 126 6s_Ph        

C:_reso Resonance carbon
CH:_reso Resonance carbon
C:_rrr The resonance carbon such as center naphtalene
Xs_Ph: X is substitution number

Halogen Atom

88 H        
89 F 93 F@Ar 109 F_Ole
90 Cl 94 Cl@Ar 118 Cl_Ole
91 Br 95 Br@Ar  
92 I 96 I@Ar    

88, H is very bad parameter. The average H that can not categorize.

Halogen groups

70 CF3 74 CF2_R 81 CF
71 CCl3 75 CF2 84 CCl
72 CF2Cl 77 CCl2 114 CF_R
73 CFCl2 79 CFCl  
76 CHF2 82 CHF 68 C2F5
78 CHCl2 85 CHCl 69 C2F4H
80 CHFCl 111 CHCl_R  
83 CH2F 113 CHF_R  
86 CH2Cl 115 CFCl_R  
    116 CCl2_R    

hydrogen atom

61 H@N 62 H@C=O 138 H@Si

Other atom

137 Si 149 P 150 B
    133 P:O