S. No,Name,CAS-RN,SMILES,E,S,A,B,V,L,logKpw,logKow,logKaw
1,n-Nonane,111-84-2,CCCCCCCCC,0.0,0.0,0.0,0.0,1.3767,4.182,3.77,5.65,2.142965517971385
2,Cyclooctane,292-64-8,C1CCCCCCC1,0.41,0.1,0.0,0.0,1.1272,4.329,2.88,4.45,1.18
3,Cycloheptane,291-64-5,C1CCCCCC1,0.35,0.1,0.0,0.0,0.9863,3.704,2.245,4.0,0.5799695494830651
4,Non-1-ene,124-11-8,CCCCCCCC=C,0.09,0.08,0.0,0.07,1.3337,4.073,3.5300000000000002,5.15,1.5140333802431214
5,Hept-1-yne,628-71-7,CCCCCC#C,0.16,0.23,0.13,0.1,1.0089,3.0,1.685,3.44,0.4609060147260294
6,1-Chlorooctane,111-85-3,CCCCCCCCCl,0.19,0.4,0.0,0.09,1.3582,4.708,2.9050000000000002,3.64,0.1912701975459401
7,Di-n-butyl ether,142-96-1,CCCCOCCCC,0.0,0.25,0.0,0.45,1.2945,3.924,1.62,3.21,-0.6103621486872264
8,Octan-2-one,111-13-7,CCCCCCC(=O)C,0.11,0.68,0.0,0.51,1.2515,4.257,1.46,2.37,-2.11435554980719
9,Nonan-2-one,821-55-6,CCCCCCCC(=O)C,0.12,0.68,0.0,0.51,1.3924,4.735,1.67,3.14,-1.8238473348187807
10,Decan-2-one,693-54-9,CCCCCCCCC(=O)C,0.11,0.68,0.0,0.51,1.5333,5.245,2.035,3.73,-1.91
11,1-Nitrohexane,646-14-0,CCCCCCN(=O)=O,0.2,0.95,0.0,0.29,1.1282,4.416,1.34,2.7,-2.03
12,Tri-n-butyl phosphate,126-73-8,CCCCOP(=O)(OCCCC)OCCCC,-0.1,0.71,0.0,1.26,2.2388,7.539,1.76,4.0,-4.2392942864154906
13,Hexan-1-ol,111-27-3,CCCCCCO,0.21,0.42,0.37,0.48,1.0127,3.61,0.55,2.03,-3.155517288678716
14,Octan-1-ol,111-87-5,CCCCCCCCO,0.2,0.42,0.37,0.48,1.2945,4.619,1.4849999999999999,3.0,-2.9993473147063376
15,Nonan-1-ol,143-08-8,CCCCCCCCCO,0.19,0.42,0.37,0.48,1.4354,5.124,1.98,3.77,-2.899962682570426
16,4-Ethyl-3-hexanol,19780-44-0,CCC(C(CC)O)CC,0.17,0.36,0.33,0.57,1.2945,4.177,0.75,2.78,-2.85
17,n-Propylbenzene,103-65-1,CCCc1ccccc1,0.6,0.5,0.0,0.15,1.1391,4.23,1.9649999999999999,3.69,-0.36732410000093196
18,n-Pentylbenzene,538-68-1,CCCCCc1ccccc1,0.59,0.51,0.0,0.15,1.4209,5.23,2.74,4.9,0.016320317549067966
19,n-Hexylbenzene,1077-16-3,CCCCCCc1ccccc1,0.59,0.5,0.0,0.15,1.5618,5.72,3.215,5.52,0.067852634058173
20,"1,2,4-Trimethylbenzene",95-63-6,Cc1ccc(c(c1)C)C,0.68,0.56,0.0,0.19,1.1391,4.441,1.885,3.63,-0.5989326869064446
21,"1,2-Dichlorobenzene",95-50-1,Clc1ccccc1Cl,0.87,0.78,0.0,0.04,0.9612,4.518,2.0300000000000002,3.43,-1.1052121703673203
22,"1,2,3,4-Tetrachlorobenzene",634-66-2,Clc1c(Cl)ccc(c1Cl)Cl,1.18,0.92,0.0,0.0,1.206,6.171,2.83,4.6,-1.5076998067900786
23,"1,2,4,5-Tetrachlorobenzene",95-94-3,Clc1cc(Cl)c(cc1Cl)Cl,1.16,0.86,0.0,0.0,1.206,5.926,2.9699999999999998,4.64,-1.38851339907087
24,Pentachlorobenzene,608-93-5,Clc1cc(Cl)c(c(c1Cl)Cl)Cl,1.33,0.92,0.06,0.0,1.3284,6.63,3.38,5.17,-1.5415580740510462
25,"1,4-Dibromobenzene",106-37-6,Brc1ccc(cc1)Br,1.15,0.86,0.0,0.04,1.0664,5.324,2.23,3.79,-1.4376619401823236
26,Dibenzothiophene,132-65-0,c1ccc2c(c1)sc1c2cccc1,1.96,1.31,0.0,0.18,1.3791,7.588,3.4299999999999997,4.38,-2.859596698793215
27,Phenanthrene,85-01-8,c1ccc2c(c1)c1ccccc1cc2,2.06,1.29,0.0,0.26,1.4544,7.632,3.1950000000000003,4.46,-2.762173031695828
28,Pyrene,129-00-0,c1cc2ccc3c4c2c(c1)ccc4ccc3,2.81,1.71,0.0,0.28,1.5846,8.833,3.715,4.88,-3.312966437678339
29,Chrysene,218-01-9,c1ccc2c(c1)c1ccc3c(c1cc2)cccc3,3.03,1.73,0.0,0.33,1.8234,10.334,4.470000000000001,5.81,-3.6700117102035956
30,Benzo[a]pyrene,50-32-8,c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,3.63,1.98,0.0,0.44,1.9536,11.736,4.925,6.13,-4.72859719900102
31,4-Nitroanisole,100-17-4,COc1ccc(cc1)N(=O)=O,0.98,1.49,0.0,0.37,1.0902,5.62,1.38,2.03,-4.21
32,Valerophenone,1009-14-9,CCCCC(=O)c1ccccc1,0.8,0.95,0.0,0.5,1.4366,5.9,1.745,3.29,-2.98
33,Benzophenone,119-61-9,O=C(c1ccccc1)c1ccccc1,1.45,1.5,0.0,0.5,1.4808,6.852,2.0,3.18,-4.46
34,Ethyl benzoate,93-89-0,CCOC(=O)c1ccccc1,0.69,0.85,0.0,0.46,1.2135,5.075,1.27,2.64,-2.523409424429742
35,di-n-propyl phthalate,131-16-8,CCCOC(=O)c1ccccc1C(=O)OCCC,0.71,1.28,0.0,0.94,1.9924,8.271,1.92,3.27,-4.78320835292976
36,2-Nitrotoluene,88-72-2,O=N(=O)c1ccccc1C,0.87,1.11,0.0,0.28,1.0315,4.878,1.295,2.3,-3.2916033860628136
37,"2,4-Dinitrotoluene",121-14-2,O=N(=O)c1ccc(c(c1)N(=O)=O)C,1.15,1.58,0.0,0.49,1.2057,6.258,1.245,1.98,-5.656119639247901
38,1-Nitronaphthalene,86-57-7,O=N(=O)c1cccc2c1cccc2,1.6,1.59,0.0,0.29,1.2596,7.056,2.16,3.19,-4.14300073125672
39,4-n-Propylphenol,645-56-7,CCCc1ccc(cc1)O,0.79,0.88,0.55,0.37,1.1978,5.185,1.66,3.2,-4.3316085477343975
40,4-Fluorophenol,371-41-5,Oc1ccc(cc1)F,0.67,0.97,0.63,0.23,0.7928,3.844,1.1400000000000001,1.77,-4.540324282079471
41,3-Chlorophenol,108-43-0,Oc1cccc(c1)Cl,0.91,1.06,0.69,0.15,0.8975,4.773,1.56,2.5,-4.850694303997596
42,4-Chlorophenol,106-48-9,Oc1ccc(cc1)Cl,0.92,1.08,0.67,0.21,0.8975,4.775,1.5,2.39,-4.591245858240153
43,4-Bromophenol,106-41-2,Oc1ccc(cc1)Br,1.08,1.17,0.67,0.2,0.9501,5.135,1.6600000000000001,2.59,-5.2095364517777005
44,4-Iodophenol,540-38-5,Oc1ccc(cc1)I,1.38,1.22,0.68,0.2,1.0333,5.492,1.885,2.91,-5.41
45,2-Phenylphenol,90-43-7,Oc1ccccc1c1ccccc1,1.55,1.4,0.56,0.49,1.3829,7.22,2.0,3.09,-4.367324100000932
46,4-Chloroaniline,106-47-8,Nc1ccc(cc1)Cl,1.06,1.13,0.3,0.31,0.9386,4.889,1.19,1.83,-4.324055409843951
47,4-Iodoaniline,540-37-4,Nc1ccc(cc1)I,1.53,1.28,0.31,0.4,1.0744,5.695,1.66,2.34,-5.14
48,4-Nitroaniline,100-01-6,Nc1ccc(cc1)N(=O)=O,1.22,1.91,0.42,0.38,0.9904,6.343,0.84,1.39,-7.288142853953307
49,"N,N-Diethylaniline",91-66-7,CCN(c1ccccc1)CC,0.95,0.8,0.0,0.41,1.3798,5.287,1.56,3.31,-2.1052121703673206
50,Indole,120-72-9,c1ccc2c(c1)[nH]cc2,1.2,1.12,0.44,0.22,0.9464,5.31,1.685,2.14,-4.665879476537058
51,Diazepam,439-14-5,Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,2.08,1.55,0.0,1.28,2.0739,10.48,2.0549999999999997,2.82,-8.59