🧪 Pirika HSP
Sphere:
Single
Double
Axis:
3D
4D-1
4D-2
4D-3
Radius:
RaVo:
SRd
3D: [
手前: 2*δD
,
右: δP
,
上: δH
]
Reset View
Rotate
📷 Screenshot
No. Solvent δD δP δH yHAcid yHBase Score RED MVol CAS SMILES Remarks 92 butanol 16.03 6.45 18.34 12.48 13.44 0 - 92.6 71-36-3 CCCCO KagakuKougakuPolymer26 93 sec-butanol 15.81 5.89 12.92 9.81 8.41 0 - 94.1 78-92-2 CC(O)CC - 152 1-chlorobutane 16.1 5.04 3.42 2.95 1.74 0 - 103.5 109-69-3 ClCCCC - 181 cyclohexane 16.7 1.97 3.57 2.29 2.74 0 - 103 110-82-7 C1CCCCC1 - 195 trans-decahydronaphthalene 16.72 0.46 1.86 1.33 1.3 0 - 152.9 _493-02-7 [H][C@]12[C@@](CCCC2)([H])CCCC1 - 255 diethyl ether 14.81 5.12 4.3 2.65 3.38 0 - 100.4 60-29-7 CCOCC - 263 diethylene glycol 17.26 10.62 20.98 13.18 16.32 0 - 95 111-46-6 OCCOCCO - 325 ethyl alcohol 15.78 9.3 17.54 14.93 9.21 0 - 58 64-17-5 CCO - 368 ethylene glycol 17.71 12.85 25.24 21.04 13.94 0 - 55.8 107-21-1 OCCO - 417 hexane 15.09 0.1 0.1 0.07 0.07 0 - 127.4 110-54-3 CCCCCC - 456 methyl alcohol 16.04 11.02 19.55 17.83 8.04 0 - 40.7 67-56-1 OC([H])([H])[H] - 569 propyl alcohol 15.91 7.39 14.99 12.4 8.43 0 - 75.5 71-23-8 CCCO - 570 isopropyl alcohol 15.74 7.16 13.32 10.94 7.6 0 - 76.8 67-63-0 OC(C)C - 585 1,2-propanediol (propylene glycol) 17.37 10.53 23.44 18.8 14 0 - 73.3 57-55-6 CC(O)CO - 611 tert-butanol 15.19 5.67 11.77 8.05 8.59 0 - 91.4 75-65-0 O[C@](C)(C)C - 997 2-methyltetrahydrofuran 16.41 4.81 4.73 2.45 4.05 0 - 97.4 96-47-9 CC1CCCO1 - 1096 tetrahydrofurfuryl alcohol 17.39 7.99 13.64 9.46 9.82 0 - 95.8 97-99-4 OCC1CCCO1 - 7 acetone 16.05 9.64 5.68 3.85 4.18 1 - 72.2 67-64-1 CC(C)=O - 45 pentyl acetate 16 4.13 5.58 3.21 4.56 1 - 147.8 628-63-7 O=C(OCCCCC)C - 52 benzene 18.47 3.71 4.8 4.75 0.69 1 - 85.2 71-43-2 C1=CC=CC=C1 - 55 benzonitrile 19.05 9.3 3.61 2.64 2.46 1 - 102.3 100-47-0 N#CC1=CC=CC=C1 - 58 benzyl alcohol 18.74 5.78 12.28 9.81 7.39 1 - 103.2 100-51-6 OCC1=CC=CC=C1 - 102 butyl acetate 15.93 4.45 5.9 3.51 4.74 1 - 131.9 123-86-4 CC(OCCCC)=O - 103 sec-butyl acetate 15.67 4.01 5.18 2.9 4.29 1 - 132.6 105-46-4 CC(CC)OC(C)=O - 107 Butyl Lactate 16.6 6.12 11.58 7.3 8.99 1 - 148.6 138-22-7 O=C(C(O)C)OCCCC - 122 carbon tetrachloride 17.78 2.83 1.73 1.71 0.28 1 - 93.3 56-23-5 ClC(Cl)(Cl)Cl - 148 chlorobenzene 18.79 3.72 3.84 3.24 2.06 1 - 101.5 108-90-7 ClC1=CC=CC=C1 - 156 chloroform 17.65 4.47 5.26 5.24 0.38 1 - 76.3 67-66-3 ClC(Cl)(Cl)[H] - 183 cyclohexanone 17.93 7.87 4.33 2.44 3.58 1 - 102.5 108-94-1 O=C1CCCCC1 - 209 diacetone alcohol 16.64 8.07 10.28 6.47 7.98 1 - 119 123-42-2 CC(CC(C)(O)C)=O - 234 o-dichlorobenzene 19.27 4.71 3.45 3.42 0.46 1 - 114.4 95-50-1 ClC1=C(Cl)C=CC=C1 - 235 Di-(2-Chloroethyl) Ether 17.29 9.23 5.38 3.77 3.84 1 - 118.6 111-44-4 ClCCOCCCl - 328 ethyl acetate 15.75 5.8 7.26 4.6 5.61 1 - 97.3 141-78-6 CC(OCC)=O - 344 ethyl formate 15.55 8.45 8.79 5.88 6.53 1 - 80.2 109-94-4 [H]C(OCC)=O - 353 ethyl lactate 16.66 7.6 13.88 8.8 10.74 1 - 113.9 97-64-3 CCOC(=O)C(C)O - 366 1,2-dibromoethane 18.78 6.49 5.32 4.37 3.04 1 - 88.1 106-93-4 BrCCBr - 367 1,2-dichloroethane 17.54 7.94 4.69 4.57 1.05 1 - 79.1 _107-06-2 C(CCl)Cl - 404 furfural 18.41 12.43 8.71 6.52 5.77 1 - 85.1 _98-01-1 [H]C(C1=CC=CO1)=O - 405 furfuryl alcohol 18.26 9.03 15.38 10.85 10.91 1 - 86.8 98-00-0 OCC1=CC=CO1 - 440 isopropyl acetate 15.61 4.72 5.79 3.37 4.7 1 - 115.3 108-21-4 CC(OC(C)C)=O - 481 methyl ethyl ketone 15.88 8.24 4.97 3.06 3.91 1 - 89.5 78-93-3 CC(CC)=O - 483 methyl formate 15.65 9.86 10.49 7.18 7.64 1 - 62.9 107-31-3 [H]C(OC)=O - 524 dichloromethane 17.23 7.96 7.68 7.51 1.62 1 - 61.9 _75-09-2 [H]C(Cl)(Cl)[H] - 535 1-nitropropane 16.09 12.43 4.26 3.27 2.74 1 - 91.8 108-03-2 O=[N+]([O-])CCC - 579 propyl acetate 15.84 4.89 6.36 3.83 5.07 1 - 114.8 109-60-4 CC(OCCC)=O - 591 Propylene Glycol Monomethyl Ether 16.32 7.92 13.4 8.85 10.06 1 - 98.4 107-98-2 OC(C)COC - 614 1,1,2,2-tetrachloroethane 17.64 5.1 3.99 3.54 1.83 1 - 108.1 79-34-5 ClC(Cl)C(Cl)Cl - 615 tetrachloroethylene 18.01 6.03 1.37 1.3 0.41 1 - 102 127-18-4 Cl/C(Cl)=C(Cl)/Cl - 617 tetrahydrofuran 16.47 4.07 5.23 2.89 4.36 1 - 76.8 109-99-9 C1CCOC1 - 637 toluene 17.96 2.44 3.55 2.4 2.62 1 - 104.8 108-88-3 CC1=CC=CC=C1 - 648 1,1,2-trichloroethane 17.61 6.82 4.32 4.01 1.63 1 - 93.6 79-00-5 ClC(Cl)CCl - 649 trichloroethylene 17.79 5.86 2.16 2.11 0.48 1 - 90.1 _79-01-6 [H]/C(Cl)=C(Cl)Cl - 698 o-xylene 17.84 2.47 2.88 1.78 2.26 1 - 121.1 95-47-6 CC1=C(C)C=CC=C1 - 878 cumene 17.22 1.86 2.4 1.49 1.88 1 - 140.1 98-82-8 CC(C)C1=CC=CC=C1 - 1221 1,2-dichloropropane 17.02 6.47 3.56 3.11 1.73 1 - 97.5 78-87-5 CC(Cl)CCl - 8462 Cyclohexanone, 4-methyl- 17.81 7.55 4.49 2.3 3.85 1 - 121.4 589-92-4 O=C1CCC(C)CC1 - 11384 gamma-valerolactone 17.33 12.84 6.66 4.25 5.13 1 - 96.3 108-29-2 CC(CC1)OC1=O -
AcidAx="yHAcid"; BaseAx="yHBase"; Score01=1; Sphere3D[0][0]=19.7; Sphere3D[0][1]=8; Sphere3D[0][2]=7.2; Sphere3D[0][3]=9.26; Sphere3D[1][0]=18.9; Sphere3D[1][1]=7.9; Sphere3D[1][2]=7.6; Sphere3D[1][3]=8.18; Sphere3D[2][0]=18; Sphere3D[2][1]=5.1; Sphere3D[2][2]=3.3; Sphere3D[2][3]=3.75; Sphere4D[0][0]=19.5; Sphere4D[0][1]=8.6; Sphere4D[0][2]=4.5; Sphere4D[0][3]=5; Sphere4D[0][4]=9.16; Sphere4D[1][0]=18.9; Sphere4D[1][1]=6.9; Sphere4D[1][2]=4.2; Sphere4D[1][3]=6.2; Sphere4D[1][4]=8.7; Sphere4D[2][0]=17.2; Sphere4D[2][1]=4.1; Sphere4D[2][2]=3.8; Sphere4D[2][3]=2.9; Sphere4D[2][4]=3;