S. No,Name,CAS-RN,SMILES,E,S,A,B,V,L,logKBSA,logKow,logKaw
1,n-hexane,110-54-3,CCCCCC,0.0,0.0,0.0,0.0,0.954,2.668,3.09,3.9,1.8750612633917
2,n-heptane,142-82-5,CCCCCCC,0.0,0.0,0.0,0.0,1.0949,3.173,3.59,4.66,1.9208187539523751
3,n-octane,111-65-9,CCCCCCCC,0.0,0.0,0.0,0.0,1.2358,3.677,4.01,5.18,2.126293790693266
4,n-nonane,111-84-2,CCCCCCCCC,0.0,0.0,0.0,0.0,1.3767,4.182,4.45,5.65,2.151267675330649
5,cyclohexane,110-82-7,C1CCCCC1,0.31,0.1,0.0,0.0,0.8454,2.964,2.01,3.44,0.7958800173440752
6,cycloheptane,291-64-5,C1CCCCCC1,0.35,0.1,0.0,0.0,0.9863,3.704,2.52,4.0,0.5882717068423291
7,cyclooctane,292-64-8,C1CCCCCCC1,0.41,0.1,0.0,0.0,1.1272,4.329,2.98,4.45,1.17944
8,1-nonene,124-11-8,CCCCCCCC=C,0.09,0.08,0.0,0.07,1.3337,4.073,4.22,5.15,1.5223355376023853
9,1-heptyne,628-71-7,CCCCCC#C,0.16,0.23,0.13,0.1,1.0089,3.0,2.49,3.4418645999999993,0.46920817208529336
10,1-chlorooctane,111-85-3,CCCCCCCCCl,0.19,0.4,0.0,0.09,1.3582,4.708,3.85,4.641954800000001,0.1995723549052041
11,tetrachloromethane,56-23-5,ClC(Cl)(Cl)Cl,0.46,0.38,0.0,0.0,0.7391,2.823,1.77,2.83,0.06069784035361165
12,trichloroethene,79-01-6,ClC=C(Cl)Cl,0.52,0.37,0.08,0.03,0.7146,2.997,1.88,2.42,-0.3867750112139943
13,tetrachloroethene,127-18-4,ClC(=C(Cl)Cl)Cl,0.64,0.44,0.0,0.0,0.837,3.584,2.4,3.4,-0.13223797534979936
14,tribromomethane,75-25-2,BrC(Br)Br,0.97,0.68,0.15,0.06,0.7745,3.784,1.95,2.4,-1.6518574596903777
15,g-hexachlorocyclohexane,58-89-9,Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H]([C@@H]([C@H]1Cl)Cl)Cl,1.45,0.91,0.0,0.68,1.5798,7.467,2.46,4.14,-3.6692481227163305
16,isoflurane,26675-46-7,FC(OC(C(F)(F)F)Cl)F,-0.24,0.5,0.1,0.1,0.8009,1.576,1.58,2.06,0.07767065502238629
17,enflurane,13838-16-9,FC(OC(C(Cl)F)(F)F)F,-0.24,0.54,0.01,0.1,0.8009,2.009,1.59,2.1,0.026475000000000026
18,halothane,151-67-7,ClC(C(F)(F)F)Br,0.1,0.38,0.15,0.03,0.7409,2.177,1.62,2.3,-0.07271520379839316
19,methoxyflurane,76-38-0,COC(C(Cl)Cl)(F)F,0.11,0.67,0.17,0.05,0.8702,2.864,1.77,2.21,-0.812009517644611
20,di-n-butyl ether,142-96-1,CCCCOCCCC,0.0,0.25,0.0,0.45,1.2945,3.924,2.01,3.21,-0.6020599913279624
21,di-n-pentyl ether,693-65-2,CCCCCOCCCCC,0.0,0.25,0.0,0.45,1.5763,4.875,3.0,4.2795082,-0.4394349999999996
22,2-octanone,111-13-7,CCCCCCC(=O)C,0.11,0.68,0.0,0.51,1.2515,4.257,2.09,2.37,-2.1060533924479263
23,2-nonanone,821-55-6,CCCCCCCC(=O)C,0.12,0.68,0.0,0.51,1.3924,4.735,2.48,3.14,-1.8155451774595168
24,2-decanone,693-54-9,CCCCCCCCC(=O)C,0.11,0.68,0.0,0.51,1.5333,5.245,2.88,3.73,-1.9089850000000004
25,1-nitrooctane,629-37-8,CCCCCCCCN(=O)=O,0.19,0.95,0.0,0.29,1.41,5.154,3.38,3.56782,-1.6672199999999995
26,tri-n-butyl phosphate,126-73-8,CCCCOP(=O)(OCCCC)OCCCC,-0.1,0.71,0.0,1.26,2.2388,7.539,2.47,4.0,-4.230992129056226
27,benzene,71-43-2,c1ccccc1,0.61,0.52,0.0,0.14,0.7164,2.786,1.58,2.13,-0.6359182585889298
28,toluene,108-88-3,Cc1ccccc1,0.6,0.52,0.0,0.14,0.8573,3.325,2.26,2.73,-0.5580431623435885
29,ethylbenzene,100-41-4,CCc1ccccc1,0.61,0.51,0.0,0.15,0.9982,3.778,2.7,3.15,-0.48368502422205073
30,n-propylbenzene,103-65-1,CCCc1ccccc1,0.6,0.5,0.0,0.15,1.1391,4.23,2.95,3.69,-0.3590219426416679
31,styrene,100-42-5,C=Cc1ccccc1,0.85,0.65,0.0,0.16,0.9552,3.856,2.76,2.95,-0.9408785478813434
32,chlorobenzene,108-90-7,Clc1ccccc1,0.72,0.65,0.0,0.07,0.8388,3.657,2.32,2.84,-0.8874508526847685
33,"1,2-dichlorobenzene",95-50-1,Clc1ccccc1Cl,0.87,0.78,0.0,0.04,0.9612,4.518,3.03,3.43,-1.0969100130080565
34,"1,2,4-trimethylbenzene",95-63-6,Cc1ccc(c(c1)C)C,0.68,0.56,0.0,0.19,1.1391,4.441,3.35,3.63,-0.5906305295471805
35,"1,4-dibromobenzene",106-37-6,Brc1ccc(cc1)Br,1.15,0.86,0.0,0.04,1.0664,5.324,3.97,3.79,-1.4293597828230595
36,"1,2,4-trichlorobenzene",120-82-1,Clc1ccc(c(c1)Cl)Cl,0.98,0.81,0.0,0.0,1.0836,5.248,3.6,4.02,-1.2279228973285496
37,"1,2,3,4-tetrachlorobenzene",634-66-2,Clc1c(Cl)ccc(c1Cl)Cl,1.18,0.92,0.0,0.0,1.206,6.171,4.21,4.6,-1.4993976494308145
38,hexafluorobenzene,392-56-3,Fc1c(F)c(F)c(c(c1F)F)F,0.09,0.56,0.0,0.01,0.8226,2.345,1.55,2.55,0.3541299999999996
39,methylpentafluorobenzene,771-56-2,Fc1c(C)c(F)c(c(c1F)F)F,0.06,0.59,0.0,0.01,0.9458,3.244,2.32,3.0725412,0.17466999999999988
40,indene,95-13-6,c1ccc2c(c1)C=CC2,1.0,0.77,0.0,0.2,0.9875,4.559,2.92,2.92,-1.648095
41,naphthalene,91-20-3,c1ccc2c(c1)cccc2,1.34,0.92,0.0,0.2,1.0854,5.161,3.56,3.3,-1.7367585652254185
42,dibenzofuran,132-64-9,c1ccc2c(c1)oc1c2cccc1,1.41,1.02,0.0,0.17,1.2743,6.716,3.79,4.12,-2.0518316382728683
43,dibenzothiophene,132-65-0,c1ccc2c(c1)sc1c2cccc1,1.96,1.31,0.0,0.18,1.3791,7.588,4.16,4.38,-2.8512945414339512
44,phenanthrene,85-01-8,c1ccc2c(c1)c1ccccc1cc2,2.06,1.29,0.0,0.26,1.4544,7.632,4.15,4.46,-2.7538708743365636
45,fluoranthene,206-44-0,c1ccc2c(c1)c1cccc3c1c2ccc3,2.38,1.55,0.0,0.24,1.5846,8.827,4.28,5.16,-3.432777519824555
46,pyrene,129-00-0,c1cc2ccc3c4c2c(c1)ccc4ccc3,2.81,1.71,0.0,0.28,1.5846,8.833,4.76,4.88,-3.3046642803190753
47,chrysene,218-01-9,c1ccc2c(c1)c1ccc3c(c1cc2)cccc3,3.03,1.73,0.0,0.33,1.8234,10.334,4.46,5.81,-3.6617095528443317
48,benzo[b]fluoranthene,205-99-2,c1ccc2c(c1)c1cc3ccccc3c3c1c2ccc3,3.19,1.82,0.0,0.4,1.9536,11.632,4.42,5.78,-4.562645872151825
49,benzo[ghi]perylene,191-24-2,c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2,4.07,1.9,0.0,0.45,2.0838,13.264,4.76,6.763353200000001,-6.587529999999998
50,anisole,100-66-3,COc1ccccc1,0.71,0.75,0.0,0.29,0.916,3.89,2.16,2.11,-1.6953658800671936
51,valerophenone,1009-14-9,CCCCC(=O)c1ccccc1,0.8,0.95,0.0,0.5,1.4366,5.9,2.7,3.2854924000000008,-2.9801699999999993
52,benzophenone,119-61-9,O=C(c1ccccc1)c1ccccc1,1.45,1.5,0.0,0.5,1.4808,6.852,2.62,3.18,-4.462919999999999
53,di-n-propyl phthalate,131-16-8,CCCOC(=O)c1ccccc1C(=O)OCCC,0.71,1.28,0.0,0.94,1.9924,8.271,2.84,3.27,-4.774906195570496
54,2-nitrotoluene,88-72-2,O=N(=O)c1ccccc1C,0.87,1.11,0.0,0.28,1.0315,4.878,2.12,2.3,-3.2833012287035497
55,"2,4-dinitrotoluene",121-14-2,O=N(=O)c1ccc(c(c1)N(=O)=O)C,1.15,1.84,0.0,0.56,1.2057,6.272,1.73,1.98,-5.647817481888637
56,1-nitronaphthalene,86-57-7,O=N(=O)c1cccc2c1cccc2,1.6,1.59,0.0,0.29,1.2596,7.056,3.17,3.19,-4.134698573897456
57,4-nitroanisole,100-17-4,COc1ccc(cc1)N(=O)=O,0.98,1.47,0.0,0.46,1.0902,5.735,2.48,2.03,-4.66589
58,"N,N-diethylaniline",91-66-7,CCN(c1ccccc1)CC,0.95,0.8,0.0,0.41,1.3798,5.287,2.27,3.31,-2.0969100130080562
59,1-hexanol,111-27-3,CCCCCCO,0.21,0.42,0.37,0.48,1.0127,3.61,1.64,2.03,-3.1472151313194523
60,1-heptanol,111-70-6,CCCCCCCO,0.21,0.42,0.37,0.48,1.1536,4.115,2.18,2.62,-3.1060533924479263
61,1-octanol,111-87-5,CCCCCCCCO,0.2,0.42,0.37,0.48,1.2945,4.619,2.74,3.0,-2.9910451573470738
62,1-nonanol,143-08-8,CCCCCCCCCO,0.19,0.42,0.37,0.48,1.4354,5.124,3.1,3.77,-2.8916605252111616
63,4-ethyl-3-hexanol,19780-44-0,CCC(C(CC)O)CC,0.17,0.36,0.33,0.57,1.2945,4.177,1.48,2.7803430000000007,-2.8461849999999997
64,4-chlorobenzyl alcohol,873-76-7,OCc1ccc(cc1)Cl,0.91,0.96,0.4,0.5,1.0384,4.938,2.1,1.96,-5.02252
65,4-n-propylphenol,645-56-7,CCCc1ccc(cc1)O,0.79,0.88,0.55,0.37,1.1978,5.185,2.59,3.2,-4.323306390375134
66,2-phenylphenol,90-43-7,Oc1ccccc1c1ccccc1,1.55,1.4,0.56,0.49,1.3829,7.227,2.62,3.09,-4.359021942641668
67,4-fluorophenol,371-41-5,Oc1ccc(cc1)F,0.67,0.97,0.63,0.23,0.7928,3.844,1.57,1.77,-4.532022124720207
68,3-chlorophenol,108-43-0,Oc1cccc(c1)Cl,0.91,1.06,0.69,0.15,0.8975,4.773,2.35,2.5,-4.842392146638332
69,4-chlorophenol,106-48-9,Oc1ccc(cc1)Cl,0.92,1.08,0.67,0.21,0.8975,4.775,2.43,2.39,-4.5829437008808895
70,4-bromophenol,106-41-2,Oc1ccc(cc1)Br,1.08,1.17,0.67,0.2,0.9501,5.135,2.81,2.59,-5.201234294418437
71,4-iodophenol,540-38-5,Oc1ccc(cc1)I,1.38,1.22,0.68,0.2,1.0333,5.492,3.41,2.91,-5.406245
72,bisphenol A,80-05-7,CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,1.61,1.56,0.99,0.91,1.8643,9.603,2.88,3.32,-10.559674999999999
73,4-nitroaniline,100-01-6,Nc1ccc(cc1)N(=O)=O,1.22,1.91,0.42,0.38,0.9904,6.343,1.69,1.39,-7.279840696594043
74,2-chloroaniline,95-51-2,Nc1ccccc1Cl,1.03,0.92,0.25,0.31,0.9386,4.674,1.95,1.9,-3.648622476524867
75,4-iodoaniline,540-37-4,Nc1ccc(cc1)I,1.53,1.28,0.31,0.4,1.0744,5.695,2.95,2.34,-5.139180000000001
76,4-aminobiphenyl,92-67-1,Nc1ccc(cc1)c1ccccc1,1.57,1.48,0.26,0.48,1.424,7.698,2.55,2.86,-5.82924
77,indole,120-72-9,c1ccc2c(c1)[nH]cc2,1.2,1.12,0.44,0.22,0.9464,5.31,2.25,2.14,-4.657577319177793
78,carbazole,86-74-8,c1ccc2c(c1)[nH]c1c2cccc1,1.79,2.12,0.09,0.1,1.3154,8.002,3.52,3.72,-5.315753252484687
79,metolachlor,51218-45-2,COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,1.11,1.46,0.0,1.27,2.2811,8.75,1.74,2.9,-6.425968732272281
80,atrazine,1912-24-9,CCNc1nc(NC(C)C)nc(n1)Cl,1.22,1.29,0.17,1.01,1.6196,7.783,1.77,2.61,-7.007299238741499
81,diazepam,439-14-5,Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,2.08,1.55,0.0,1.28,2.0739,10.48,2.68,2.82,-8.594055
82,estrone,53-16-7,Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C,1.73,2.05,0.5,1.08,2.1558,10.78,2.69,3.13,-10.42521
83,endosulfan a,115-29-7,O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.44,0.95,0.35,1.2,2.0819,9.035,3.24,3.83,-2.5672978850687507