C60 Solubility in Organic Solvents
[1] Huanxiang Liu, Xiaojun Yao, Ruisheng Zhang, Mancang Liu, Zhide Hu, and Botao
Fan Accurate Quantitative Structure-Property
Relationship Model To Predict the Solubility of C60 in Various Solvents
Based on a Novel Approach Using a Least-Squares Support Vector Machine
J. Phys. Chem. B 2005, 109, 20565-20571
[2] M.V. Korobov, A.L. Smith Solubility of the fullerenes (Chapter 2) in book “Fullerenes: Chemistry, Physics, and Technology”, Edited by K.M. Kadish, R.S. Ruoff, Wiley Inter Science, 2000, pp 55-56
Solubility of C60 in Organic Solvents at T=298 K
Outliers of the test set
Outliers of the training set
|
NN |
Solvent |
logSexp |
CAS number |
2D structure |
SMILES |
|
|
pentane |
-6.1 |
109-66-0 |
|
CCCCC |
|
|
hexane |
-5.1 |
110-54-3 |
|
CCCCCC |
|
|
octane |
-5.2 |
111-65-9 |
|
CCCCCCCC |
|
|
isooctane |
-5.2 |
26635-64-3 |
|
CC(C)CCCCC |
|
|
decane |
-4.7 |
124-18-5 |
|
CCCCCCCCCC |
|
|
dodecane |
-3.5 |
112-40-3 |
|
CCCCCCCCCCCC |
|
|
tetradecane |
-4.3 |
629-59-4 |
|
CCCCCCCCCCCCCC |
|
|
cyclopentane |
-6.6 |
287-92-3 |
|
C1CCCC1 |
|
|
cyclohexane |
-5.3 |
110-82-7 |
|
C1CCCCC1 |
|
|
cis-decahydronaphthalene |
-3.3 |
493-01-6 |
|
C1CCC2CCCCC2C1 |
|
|
trans-decahydronaphthalene |
-3.5 |
493-02-7 |
|
C1CCC2CCCCC2C1 |
|
|
cyclopentyl bromide |
-4.2 |
137-43-9 |
|
BrC1CCCC1 |
|
|
cyclohexyl chloride |
-4.1 |
542-18-7 |
|
ClC1CCCC1 |
|
|
cyclohexyl bromide |
-3.4 |
108-85-0 |
|
BrC1CCCCC1 |
|
|
cyclohexyl iodide |
-2.8 |
626-62-0 |
|
IC1CCCCC1 |
|
|
1,2-dibromocyclohexane |
-2.6 |
5401-62-7 |
|
BrC1CCCCC1Br |
|
|
cyclohexene |
-3.8 |
110-83-8 |
|
C1\C=C/CCC1 |
|
|
1-methyl-1-cyclohexene |
-3.8 |
591-49-1 |
|
CC=1CCCCC=1 |
|
|
methylcyclohexane |
-4.5 |
108-87-2 |
|
CC1CCCCC1 |
|
|
cis-1,2-dimethylcyclohexane |
-4.6 |
2207-01-4 |
|
CC1CCCCC1C |
|
|
trans-1,2-dimethylcyclohexane |
-4.6 |
6876-23-9 |
|
CC1CCCCC1C |
|
|
ethylcyclohexane |
-4.3 |
1678-91-7 |
|
CCC1CCCCC1 |
|
|
dichloromethane |
-4.6 |
75-09-2 |
|
ClCCl |
|
|
chloroform |
-4.8 |
67-66-3 |
|
ClC(Cl)Cl |
|
|
carbon tetrachloride |
-4.4 |
56-23-5 |
|
ClC(Cl)(Cl)Cl |
|
|
dibromomethane |
-4.5 |
74-95-3 |
|
BrCBr |
|
|
bromoform |
-3.2 |
75-25-2 |
|
BrC(Br)Br |
|
|
iodomethane |
-4.2 |
74-88-4 |
|
CI |
|
|
diiodomethane |
-4.8 |
75-11-6 |
|
ICI |
|
|
bromochloromethane |
-4.2 |
74-97-5 |
|
BrCCl |
|
|
bromoethane |
-5.2 |
74-96-4 |
|
BrCC |
|
|
iodoethane |
-4.5 |
75-03-6 |
|
CCI |
|
|
1,1,2,2-tetrachloroethane |
-3.1 |
79-34-5 |
|
ClC(Cl)C(Cl)Cl |
|
|
1,1,2-trichlorotrifluoroethane |
-5.6 |
76-13-1 |
|
ClC(F)(F)C(Cl)(Cl)F |
|
|
1,2-dichloroethane |
-5 |
107-06-2 |
|
ClCCCl |
|
|
1,2-dibromoethane |
-4.2 |
106-93-4 |
|
BrCCBr |
|
|
1,1,1-trichloroethane |
-4.7 |
71-55-6 |
|
CC(Cl)(Cl)Cl |
|
|
1-chloropropane |
-5.6 |
540-54-5 |
|
CCCCl |
|
|
1-bromopropane |
-5.2 |
106-94-5 |
|
BrCCC |
|
|
1-iodopropane |
-4.6 |
107-08-4 |
|
CCCI |
|
|
2-chloropropane |
-5.9 |
75-29-6 |
|
CC(C)Cl |
|
|
2-bromopropane |
-5.4 |
75-26-3 |
|
BrC(C)C |
|
|
2-iodopropane |
-4.8 |
75-30-9 |
|
CC(C)I |
|
|
1,2-dichloropropane |
-4.9 |
78-87-5 |
|
CC(Cl)CCl |
|
|
1,3-dichloropropane |
-4.8 |
142-28-9 |
|
ClCCCCl |
|
|
1,2-dibromopropane |
-4.3 |
78-75-1 |
|
BrC(C)CBr |
|
|
1,3-dibromopropane |
-4.2 |
109-64-8 |
|
BrCCCBr |
|
|
1,3-diiodopropane |
-3.4 |
627-31-6 |
|
ICCCI |
|
|
1,2,3-tribromopropane |
-2.9 |
96-11-7 |
|
BrC(CBr)CBr |
|
|
1,2,3-trichloropropane |
-4 |
96-18-4 |
|
ClCC(Cl)CCl |
|
|
1-bromo-2-methylpropane |
-4.9 |
78-77-3 |
|
CC(C)CBr |
|
|
1-chloro-2-methylpropane |
-5.4 |
513-36-0 |
|
CC(C)CCl |
|
|
1-iodo-2-methylpropane |
-4.3 |
513-38-2 |
|
CC(C)CI |
|
|
2-chloro-2-methylpropane |
-5.7 |
507-20-0 |
|
CC(C)(C)Cl |
|
|
2-bromo-2-methylpropane |
-5 |
507-19-7 |
|
BrC(C)(C)C |
|
|
2-iodo-2-methylpropane |
-4.4 |
558-17-8 |
|
CC(C)(C)I |
|
|
1,2-dibromoethylene |
-3.7 |
540-49-8 |
|
Br\C=C\Br |
|
|
trichloroethylene |
-3.8 |
79-01-6 |
|
Cl\C=C(/Cl)Cl |
|
|
tetrachloroethylene |
-3.8 |
127-18-4 |
|
Cl/C(Cl)=C(/Cl)Cl |
|
|
1-chloro-2-methylpropene |
-4.5 |
513-37-1 |
|
C/C(C)=C\Cl |
|
|
benzene |
-4 |
71-43-2 |
|
c1ccccc1 |
|
|
toluene |
-3.4 |
108-88-3 |
|
Cc1ccccc1 |
|
|
1,2-dimethylbenzene |
-2.9 |
95-47-6 |
|
Cc1ccccc1C |
|
|
1,3-dimethylbenzene |
-3.3 |
108-38-3 |
|
Cc1cccc(C)c1 |
|
|
1,4-dimethylbenzene |
-3.3 |
106-42-3 |
|
Cc1ccc(C)cc1 |
|
|
1,2,3-trimethylbenzene |
-3.1 |
526-73-8 |
|
Cc1cccc(C)c1C |
|
|
1,2,4-trimethylbenzene |
-2.5 |
95-63-6 |
|
Cc1cc(C)c(C)cc1 |
|
|
1,3,5-trimethylbenzene |
-3.5 |
108-67-8 |
|
Cc1cc(C)cc(C)c1 |
|
|
1,2,3,4-tetramethylbenzene |
-2.9 |
488-23-3 |
|
Cc1ccc(C)c(C)c1C |
|
|
1,2,3,5-tetramethylbenzene |
-2.4 |
527-53-7 |
|
Cc1cc(C)c(C)c(C)c1 |
|
|
tetralin |
-2.5 |
119-64-2 |
|
c1ccc2CCCCc2c1 |
|
|
ethylbenzene |
-3.4 |
100-41-4 |
|
CCc1ccccc1 |
|
|
n-propylbenzene |
-3.5 |
103-65-1 |
|
CCCc1ccccc1 |
|
|
iso-propylbenzene |
-3.6 |
98-82-8 |
|
CC(C)c1ccccc1 |
|
|
n-butylbenzene |
-3.4 |
104-51-8 |
|
CCCCc1ccccc1 |
|
|
sec-butylbenzene |
-3.6 |
135-98-8 |
|
CCC(C)c1ccccc1 |
|
|
tert-butylbenzene |
-3.7 |
98-06-6 |
|
CC(C)(C)c1ccccc1 |
|
|
fluorobenzene |
-4.1 |
462-06-6 |
|
Fc1ccccc1 |
|
|
chlorobenzene |
-3 |
108-90-7 |
|
Clc1ccccc1 |
|
|
bromobenzene |
-3.3 |
108-86-1 |
|
Brc1ccccc1 |
|
|
iodobenzene |
-3.5 |
591-50-4 |
|
Ic1ccccc1 |
|
|
1,2-dichlorobenzene |
-2.4 |
95-50-1 |
|
Clc1ccccc1Cl |
|
|
1,3-dichlorobenzene |
-3.4 |
541-73-1 |
|
Clc1cccc(Cl)c1 |
|
|
1,2-dibromobenzene |
-2.6 |
583-53-9 |
|
Brc1ccccc1Br |
|
|
1,3-dibromobenzene |
-2.6 |
108-36-1 |
|
Brc1cccc(Br)c1 |
|
|
1-bromo-2-chloro-benzene |
-2.4 |
694-80-4 |
|
Clc1ccccc1Br |
|
|
1-bromo-3-chloro-benzene |
-3 |
108-37-2 |
|
Clc1cc(Br)ccc1 |
|
|
1,2,4-trichlorobenzene |
-2.8 |
120-82-1 |
|
Cl/C/1=C/C(Cl)C(Cl)\C=C\1 |
|
|
styrene |
-3.2 |
100-42-5 |
|
C=Cc1ccccc1 |
|
|
o-cresol |
-5.7 |
95-48-7 |
|
Cc1ccccc1O |
|
|
nitrobenzene |
-3.9 |
98-95-3 |
|
[O-][N+](=O)c1ccccc1 |
|
|
benzonitrile |
-4.2 |
100-47-0 |
|
N#Cc1ccccc1 |
|
|
anisole |
-3.1 |
100-66-3 |
|
COc1ccccc1 |
|
|
benzaldehyde |
-4.2 |
100-52-7 |
|
O=Cc1ccccc1 |
|
|
phenyl isocyanate |
-3.4 |
103-71-9 |
|
O=C=N/c1ccccc1 |
|
|
2-nitrotoluene |
-3.4 |
88-72-2 |
|
O=[N+]([O-])c1ccccc1C |
|
|
3-nitrotoluene |
-3.4 |
99-08-1 |
|
O=[N+]([O-])c1cccc(C)c1 |
|
|
thiophenol |
-3 |
108-98-5 |
|
Sc1ccccc1 |
|
|
benzyl chloride |
-3.4 |
100-44-7 |
|
ClCc1ccccc1 |
|
|
benzyl bromide |
-3.1 |
100-39-0 |
|
BrCc1ccccc1 |
|
|
trichlorotoluene |
-3 |
30583-33-6 |
|
ClC(Cl)(Cl)c1ccccc1 |
|
|
1-methylnaphthalene |
-2.2 |
90-12-0 |
|
Cc2cccc1ccccc12 |
|
|
dimethylnaphthalene |
-2.1 |
28804-88-8 |
|
Cc1c2ccccc2ccc1C |
|
|
1-phenylnaphthalene |
-1.9 |
605-02-7 |
|
c1cc(c2ccccc2c1)c3ccccc3 |
|
|
1-chloronaphthalene |
-2 |
90-13-1 |
|
Clc2cccc1ccccc12 |
|
|
1-bromo-2-methylnapthalene |
-2.1 |
2586-62-1 |
|
Cc2ccc1ccccc1c2Br |
|
|
ethanol |
-7.1 |
64-17-5 |
|
CCO |
|
|
1-propanol |
-6.4 |
71-23-8 |
|
CCCO |
|
|
1-butanol |
-5.9 |
71-36-3 |
|
CCCCO |
|
|
1-pentanol |
-5.3 |
71-41-0 |
|
CCCCCO |
|
|
1-hexanol |
-5.1 |
111-27-3 |
|
CCCCCCO |
|
|
1-octanol |
-5 |
111-87-5 |
|
CCCCCCCCO |
|
|
nitroethane |
-6.7 |
79-24-3 |
|
[O-][N+](=O)CC |
|
|
acetone |
-7 |
67-64-1 |
|
CC(C)=O |
|
|
n-butylamine |
-3.3 |
109-73-9 |
|
CCCCN |
|
|
acrylonitrile |
-6.4 |
107-13-1 |
|
C=CC#N |
|
|
2-methoxyethyl ether |
-5.2 |
111-96-6 |
|
COCCOCCOC |
|
|
N,N-dimethylformamide |
-5.3 |
68-12-2 |
|
CN(C)C=O |
|
|
tetrahydrothiophene |
-5.4 |
110-01-0 |
|
C1CCCS1 |
|
|
thiophene |
-4.4 |
110-02-1 |
|
c1cccs1 |
|
|
2-methylthiophene |
-3 |
554-14-3 |
|
Cc1cccs1 |
|
|
N-methyl-2-pyrrolidone |
-3.9 |
872-50-4 |
|
O=C1CCCN1C |
|
|
pyridine |
-4 |
110-86-1 |
|
c1ccccn1 |
|
|
quinoline |
-2.9 |
91-22-5 |
|
c1cccc2cccnc12 |
|
|
aniline |
-3.9 |
62-53-3 |
|
Nc1ccccc1 |
|
|
N-methylaniline |
-3.8 |
100-61-8 |
|
CNc1ccccc1 |
|
|
N,N-dimethylaniline |
-3.2 |
121-69-7 |
|
CN(C)c1ccccc1 |
|
|
1,5,9-cyclododecatriene |
-2.7 |
4904-61-4 |
|
C1\C=C/CC\C=C/CC/C=C\C1 |
