Exp. LogP: Experimental octanol / water partition coefficient values as obtained from
http://www.syrres.com/ and
http://edetox.ncl.ac.uk/.
The correlation coefficient of of 0.96. The line is x = y (perfect correlation).
Comp. LogP: LogP values computed using FAFDrugs' XScore implementation.
Additional explanations about log P are
posted at: http://www.raell.demon.co.uk/chem/logp/logppka.html#Introduction
COMPOUNDS NAME COMPUTED LOGP Experimental logP O=C(O)CC(=O)O acid_malonic logP = -0.30 -0.81 CC(C)(C)C 2,2_Dimethylpropane logP = 3.16 3.11 CCCCCCC n_Heptane logP = 4.32 4.66 C1CCCCC1 Cyclohexane logP = 3.41 3.44 CC1CCCCC1 Methylcyclohexane logP = 3.92 3.61 C1CCCCCC1 Cycloheptane logP = 3.98 4 C1CCCCCCC1 Cyclooctane logP = 4.55 4.45 C1C2CC(C1)CC2 Bicyclo_s2.2.1_heptane logP = 3.52 3.78 C(F)(F)F Trifluoromethane logP = 1.66 0.64 C(Cl)(Cl)Cl Trichloromethane_chloroform logP = 2.07 1.97 CCCCl 1_Chloropropane logP = 1.76 2.04 CCCCCCBr 1_sBromohexane logP = 3.80 3.8 C(Cl)(Cl)(Cl)C=O Trichloroacetaldehyde logP = 1.44 0.99 c1c(cccc1)C=O Benzaldehyde logP = 1.72 1.48 CC=O Acetaldehyde logP = 0.33 -0.34 CCC=O Propanal logP = 0.59 0.59 CCCC=O Butanal logP = 1.16 0.88 CO Methanol logP = -0.50 -0.77 CCO Ethanol logP = -0.08 -0.31 CC(O)C 2Propanol logP = 0.38 0.05 CC(O)(C)C 2Methyl2propanol logP = 0.80 0.35 C[C@@H](O)CCC 2Pentanol logP = 1.31 1.19 CCC(O)CC 3Pentanol logP = 1.10 1.21 C[C@@H](O)C(C)C 3Methyl2butanol logP = 1.04 1.28 OCC(C)(C)C 2_2Dimethylpropanol logP = 0.97 1.31 C[C@@H](O)CCCC 2Hexanol logP = 1.88 1.76 OCC(Cl)(Cl)Cl 2_2_2Trichloroethanol logP = 1.34 1.42 OCC(F)(F)F 2_2_2Trifluoroethanol logP = 0.93 0.41 OCCO 1_2Ethanediol logP = -1.21 -1.36 OC[C@H](O)C 1_2_Propanediol logP = -0.75 -0.92 CCOCCO 2Ethoxyethanol logP = -0.27 -0.32 CCCCOCCO 2Butoxyethanol logP = 0.66 0.83 ClCCO 2Chloroethanol logP = 0.27 0.03 CCCCCCO 1Hexanol logP = 1.99 2.03 COC Dimethyl_ether logP = 0.02 0.1 CCCOCCC Di_n_propyl_ether logP = 1.58 2.03 C1OCOCO1 1_3_5_Trioxane logP = -0.16 -0.43 COCCCC Methylnbutyl_ether logP = 1.37 1.66 O1CCCCC1 Tetrahydropyran logP = 0.88 0.95 C1C2(OC(C(C1)CC2)(C)C)C 1_8_Cineole logP = 2.60 2.5 O1CCCC1 Tetrahydrofuran logP = 0.53 0.46 CCOCOCC Diethoxymethane logP = 0.81 0.84 o1c(ccc1C)C 2_5_Dimethylfuran logP = 1.18 2.24 o1c(ccc1)CC 2Ethylfuran logP = 1.20 2.4 o1c(ccc1)C=O Furan2aldehyde logP = 0.42 0.41 o1ccc(c1)C=O Furan3aldehyde logP = 0.32 0.51 o1c(ccc1C)C=O 5Methylfurfural logP = 0.65 0.67 C(F)(F)OC(F)(F)[C@H](F)Cl Enflurane logP = 2.35 2.1 C1[C@@H](O1)CCl 1Chloro2_3epoxypropane logP = 0.61 0.45 C(C)(C)C(=O)O Isobutyric_acid logP = 0.47 0.94 CC(=O)OC Methyl_acetate logP = 0.24 0.18 CC(=O)O[C@H](C)CC sec_Butyl_acetate logP = 1.48 1.72 CC(=O)OC(C)(C)C tert_Butyl_acetate logP = 1.54 1.76 CC(=O)OCCCCC nPentyl_acetate logP = 2.16 2.3 CCC(=O)OC Methyl_propionate logP = 0.49 0.84 C=C(C)C(=O)OC Methyl_methacrylate logP = 0.68 1.38 C=CC(=O)OCC Ethyl_acrylate logP = 0.96 1.32 C=C Ethylene logP = 1.26 1.13 CCC=C 1Butene logP = 2.25 2.4 C=C(C)C 2Methylpropene logP = 1.85 2.34 C\C(C)=C\C 2Methyl2butene logP = 2.37 2.67 C=CC=C 1_3_Butadiene logP = 1.96 1.99 C=C\C=C\CC trans_1_3_Hexadiene logP = 2.94 3.16 C\C(C)=C/C=C(/C)C 2_5_Dimethyl_2_4_hexadiene logP = 3.13 3.5 C=1CC=CCC1 1_4_Cyclohexadiene logP = 2.76 2.3 C=1[C@@H]2C[C@H](C1)CC2 Bicyclo_2.2.1_2_heptene logP = 3.00 3.24 CC=1[C@H]2C[C@H](CC1)C2(C)C a_Pinene logP = 3.12 4.83 CC=1CC[C@@H](CC1)C(=C)C d_Limonene logP = 2.67 4.57 CC=1CCC(\CC1)=C(\C)C Terpinolene logP = 2.27 4.47 C(\Cl)=C(/Cl)Cl Trichloroethylene logP = 2.64 2.42 C(\Cl)(Cl)=C(\Cl)Cl Tetrachloroethylene logP = 3.03 3.4 CCCCS 1_Butanethiol logP = 2.23 2.28 N(C)(C)N=O N_Nitrosodimethylamine logP = -0.28 -0.57 CCCN(=O)=O 1_Nitropropane logP = 0.96 0.87 CC#N Acetonitrile logP = 0.03 -0.34 n1ccccc1 Pyridine logP = 0.77 0.65 n1cncnc1 1_3_5_Triazine logP = -1.10 0.12 CCSC(=O)N(CC)C1CCCCC1 Cycloate logP = 2.98 3.88 CNC(=O)OCC N_Methyl_ethylcarbamate logP = 0.30 0.34 O=P(OCC)(OCC)OCC Triethyl_phosphate logP = 0.58 0.8 c1ccccc1 Benzene logP = 2.02 2.13 c1c(cccc1)C Toluene logP = 2.46 2.73 Cc1cccc(c1C)C 1_2_3_Trimethylbenzene logP = 3.33 3.66 Cc1cc(cc(c1)C)C 1_3_5_Trimethylbenzene logP = 3.33 3.42 CCc1ccccc1 Ethylbenzene logP = 2.92 3.15 CCCc1ccccc1 n_Propylbenzene logP = 3.49 3.69 C(C)(C)c1ccccc1 Isopropylbenzene logP = 3.43 3.66 Cc1ccccc1CC o_Ethyltoluene logP = 3.36 3.53 c1c(cccc1)C(C)(C)C t_Butylbenzene logP = 3.84 4.11 C(=C)(C)c1ccccc1 2_Phenyl_1_propene logP = 3.31 3.48 Cc1ccc(cc1)C(C)C p_Cymene logP = 3.86 4.1 Oc1cccc(c1C)C 2_3_Dimethylphenol logP = 2.28 2.48 Fc1ccccc1 Fluorobenzene logP = 2.18 2.27 Clc1ccc(cc1Cl)Cl 1_2_4_Trichlorobenzene logP = 3.89 4.02 c1c(cccc1)Nc1ccccc1 Diphenylamine logP = 3.23 3.5 c1c(cccc1)S Thiophenol logP = 2.40 2.52 c1c(cccc1)c1ccccc1 Biphenyl logP = 3.96 3.98 c1c(cccc1Cl)c1ccccc1 3_Chlorobiphenyl logP = 4.58 4.58 c1c(ccc(c1)Cl)c1ccccc1 4_Chlorobiphenyl logP = 4.58 4.61 c1c(cc(cc1Cl)Cl)c1ccccc1 3_5_Dichlorobiphenyl logP = 5.21 5.41 c1ccc2c(c1)cccc2 Naphthalene logP = 3.29 3.3 c1c2c(c(cc1)N(=O)=O)cccc2 1_Nitronaphthalene logP = 3.18 3.19 c1c2c3c(cc1)cccc3C=C2 Acenaphthylene logP = 3.90 3.94 c1cc2c(cc1)cc1c(cccc1)c2 Anthracene logP = 4.55 4.45 c1c2c3c(cc1)cccc3CC2 Acenaphthene logP = 3.61 3.92 c1cc2c(cc1)c1c(cccc1)o2 Dibenzofuran logP = 3.42 4.12 c1cc2c(cc1)ccc1c2cccc1 Phenanthrene logP = 4.55 4.46 c1c2c3c(cc1)ccc1cccc(c31)cc2 Pyrene logP = 5.15 4.88 c1cc2c(cc1)cccn2 Quinoline logP = 2.12 2.03