Atom-centred fragments (block 18)
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Symbol

Description

Hydrophobicity

MR

C-001

CH3R / CH4

-1.5603

2.9680

C-002

CH2R2

-1.0120

2.9116

C-003

CHR3

-0.6681

2.8028

C-004

CR4

-0.3698

2.6205

C-005

CH3X

-1.7880

3.0150

C-006

CH2RX

-1.2486

2.9244

C-007

CH2X2

-1.0305

2.6329

C-008

CHR2X

-0.6805

2.5040

C-009

CHRX2

-0.3858

2.3770

C-010

CHX3

 0.7555

2.5590

C-011

CR3X

-0.2849

2.3030

C-012

CR2X2

 0.0200

2.3006

C-013

CRX3

 0.7894

2.9627

C-014

CX4

 1.6422

2.3038

C-015

 =CH2

-0.7866

3.2001

C-016

 =CHR

-0.3962

4.2654

C-017

 =CR2

 0.0383

3.9392

C-018

 =CHX

-0.8051

3.6005

C-019

 =CRX

-0.2129

4.4870

C-020

 =CX2

 0.2432

3.2001

C-021

#CH

 0.4697

3.4825

C-022

#CR / R=C=R

 0.2952

4.2817

C-023

#CX

 -

3.9556

C-024

R--CH--R

 -0.3251

3.4491

C-025

R--CR--R

 0.1492

3.8821

C-026

R--CX--R

 0.1539

3.7593

C-027

R--CH--X

 0.0005

2.5009

C-028

R--CR--X

 0.2361

2.5000

C-029

R--CX--X

 0.3514

3.0627

C-030

X--CH--X

 0.1814

2.5009

C-031

X--CR--X

 0.0901

-

C-032

X--CX--X

 0.5142

2.6632

C-033

R--CH..X

-0.3723

3.4671

C-034

R--CR..X

 0.2813

3.6842

C-035

R--CX..X

 0.1191

2.9372

C-036

Al-CH=X

-0.1320

4.0190

C-037

Ar-CH=X

-0.0244

4.7770

C-038

Al-C(=X)-Al

-0.2405

3.9031

C-039

Ar-C(=X)-R

-0.0909

3.9964

C-040

R-C(=X)-X / R-C#X / X=C=X

-0.1002

3.4986

C-041

X-C(=X)-X

 0.4182

3.4997

C-042

X--CH..X

-0.2147

2.7784

C-043

X--CR..X

-0.0009

2.6267

C-044

X--CX..X

 0.1388

2.5000

U-045

undefined

 -

-

H-046

Ha attached to C0(sp3) no X attached to next C

 0.7341

0.8447

H-047

Ha attached to C1(sp3) / C0(sp2)

 0.6301

0.8939

H-048

Ha attached to C2(sp3) / C1(sp2) / C0(sp)

 0.5180

0.8005

H-049

Ha attached to C3(sp3) / C2(sp2) / C3(sp2) / C3(sp)

-0.0371

0.8320

H-050

H attached to heteroatom

-0.1036

0.8000

H-051

H attached to alpha-Cb

 0.5234

0.8188

H-052

Ha attached to C0(sp3) with 1X attached to next C

 0.6666

0.9215

H-053

Ha attached to C0(sp3) with 2X attached to next C

 0.5372

0.9769

H-054

Ha attached to C0(sp3) with 3X attached to next C

 0.6338

0.7701

H-055

Ha attached to C0(sp3) with 4X attached to next C

 0.3620

-

O-056

alcohol

-0.3567

1.7646

O-057

phenol / enol / carboxyl OH

-0.0127

1.4778

O-058

=O

-0.0233

1.4429

O-059

Al-O-Al

-0.1541

1.6191

O-060

Al-O-Ar / Ar-O-Ar / R..O..R / R-O-C=X

 0.0324

1.3502

O-061

O-- c

 1.0520

1.9450

O-062

O- (negatively charged)

-0.7941

-

O-063

R-O-O-R

 0.4165

-

Se-064

Any-Se-Any

 0.6601

-

Se-065

=Se

 -

-

N-066

Al-NH2

-0.5427

2.6221

N-067

Al2-NH

-0.3168

2.5000

N-068

Al3-N

 0.0132

2.8980

N-069

Ar-NH2 / X-NH2

-0.3883

3.6841

N-070

Ar-NH-Al

-0.0389

4.2808

N-071

Ar-NAl2

 0.1087

3.6189

N-072

RCO-N< / >N-X=X

-0.5113

2.5000

N-073

Ar2NH / Ar3N / Ar2N-Al / R..N..Rd

 0.1259

2.7956

N-074

R#N / R=N-

 0.1349

2.7000

N-075

R--N--Re / R--N--X

-0.1624

4.2063

N-076

Ar-NO2 / R--N(--R)--Of / RO-NO

-2.0585

4.0184

N-077

Al-NO2

-1.9150

3.0009

N-078

Ar-N=X / X-N=X

 0.4208

4.7142

N-079

N+ (positively charged)

-1.4439

-

U-080

undefined

 -

-

F-081

Fa attached to C1(sp3)

 0.4797

0.8725

F-082

Fa attached to C2(sp3)

 0.2358

1.1837

F-083

Fa attached to C3(sp3)

 0.1029

1.1573

F-084

Fa attached to C1(sp2)

 0.3566

0.8001

F-085

Fa attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X

 0.1988

1.5013

Cl-086

Cla attached to C1(sp3)

 0.7443

5.6156

Cl-087

Cla attached to C2(sp3)

 0.5337

6.1022

Cl-088

Cla attached to C3(sp3)

 0.2996

5.9921

Cl-089

Cla attached to C1(sp2)

 0.8155

5.3885

Cl-090

Cla attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X

 0.4856

6.1363

Br-091

Bra attached to C1(sp3)

 0.8888

8.5991

Br-092

Bra attached to C2(sp3)

 0.7452

8.9188

Br-093

Bra attached to C3(sp3)

 0.5034

8.8006

Br-094

Bra attached to C1(sp2)

 0.8995

8.2065

Br-095

Bra attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X

 0.5946

8.7352

I-096

Ia attached to C1(sp3)

 1.4201 

13.9462

I-097

Ia attached to C2(sp3)

 1.1472

14.0792

I-098

Ia attached to C3(sp3)

 -

14.0730

I-099

Ia attached to C1(sp2)

 0.7293

12.9918

I-100

Ia attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X

 0.7173

13.3408

F-101

fluoride ion

 - 

-

Cl-102

chloride ion

 -2.6737

-

Br-103

bromide ion

 -2.4178

-

I-104

iodide ion

 -3.1121

-

U-105

undefined

 -

-

S-106

R-SH

 0.6146

7.8916

S-107

R2S / RS-SR

 0.5906

7.7935

S-108

R=S

 0.8758

9.4338

S-109

R-SO-R

-0.4979

7.7223

S-110

R-SO2-R

-0.3786

5.7558

Si-111

>Si<

 1.5188

-

B-112

>B- as in boranes

 1.0255

-

U-113

undefined

 -

-

U-114

undefined

 -

-

P-115

P ylids

 -

-

P-116

R3-P=X

-0.9359

5.5306

P-117

X3-P=X (phosphate)

-0.1726 

5.5152

P-118

PX3 (phosphite)

-0.7966

6.8360

P-119

PR3 (phosphine)

 0.6705

10.0101

P-120

C-P(X)2=X (phosphonate)

-0.4801

5.2806

 

R represents any group linked through carbon; X represents any electronegative atom (O, N, S, P, Se, halogens); Al and Ar represent aliphatic and aromatic groups, respectively; = represents a double bond; # represents a triple bond; -- represents an aromatic bond as in benzene or delocalized bonds such as the N-O bond in a nitro group; .. represents aromatic single bonds as the C-N bond in pyrrole. 

 

a The superscript represents the formal oxidation number. The formal oxidation number of a carbon atom equals the sum of the conventional bond orders with electronegative atoms; the C--N bond order in pyridine may be considered as 2 while we have one such bond and 1.5 when we have two such bonds; the C..X bond order in pyrrole or furan may be considered as 1.

b An alpha-C may be defined as a C attached through a single bond with -C=X, -C#X, -C--X.

c As in nitro, N-oxides.

d Pyrrole-type structure.

e Pyridine-type structure.

f Pyridine N-oxide type structure.