CompName
stringlengths 3
64
| SMILES
stringlengths 1
590
⌀ | Property
stringclasses 18
values | Value
float64 -268.93
426k
| unit
stringclasses 13
values | Source
stringclasses 1
value |
|---|---|---|---|---|---|
Mercury(II) chloride | Cl[Hg]Cl | Refractive index | 1.859 | [-] | Wikipedia/Wikidata |
Mercury(II) chloride | Cl[Hg]Cl | Melting temperature | 276 | [oC] | Wikipedia/Wikidata |
Mercury(II) chloride | Cl[Hg]Cl | Absolute molar magnetic susceptibility | 82 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Mercury(II) chloride | Cl[Hg]Cl | Density | 5.43 | [g/cm3] | Wikipedia/Wikidata |
Mercury(II) chloride | Cl[Hg]Cl | Boiling temperature | 304 | [oC] | Wikipedia/Wikidata |
Chloroacetic acid | ClCC(O)=O | Vapor pressure | 0.022 | [kPa] | Wikipedia/Wikidata |
Chloroacetic acid | ClCC(O)=O | Refractive index | 1.4351 | [-] | Wikipedia/Wikidata |
Chloroacetic acid | ClCC(O)=O | Melting temperature | 63 | [oC] | Wikipedia/Wikidata |
Chloroacetic acid | ClCC(O)=O | Absolute molar magnetic susceptibility | 48.1 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Chloroacetic acid | ClCC(O)=O | Partition coefficient | 0.22 | [-] | Wikipedia/Wikidata |
Chloroacetic acid | ClCC(O)=O | Molar Heat Capacity | 144.02 | [J/mol/K] | Wikipedia/Wikidata |
Chloroacetic acid | ClCC(O)=O | Density | 1.58 | [g/cm3] | Wikipedia/Wikidata |
Chloroacetic acid | ClCC(O)=O | Absolute standard enthalpy of formation | 490.1 | [kJ/mol] | Wikipedia/Wikidata |
Chloroacetic acid | ClCC(O)=O | Boiling temperature | 189.3 | [oC] | Wikipedia/Wikidata |
Silicon tetrachloride | [Si](Cl)(Cl)(Cl)Cl | Melting temperature | -68.74 | [oC] | Wikipedia/Wikidata |
Silicon tetrachloride | [Si](Cl)(Cl)(Cl)Cl | Absolute molar magnetic susceptibility | 88.3 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Silicon tetrachloride | [Si](Cl)(Cl)(Cl)Cl | Density | 1.483 | [g/cm3] | Wikipedia/Wikidata |
Silicon tetrachloride | [Si](Cl)(Cl)(Cl)Cl | Boiling temperature | 57.65 | [oC] | Wikipedia/Wikidata |
Cubane | C12C3C4C1C5C2C3C45 | Melting temperature | 133.5 | [oC] | Wikipedia/Wikidata |
Cubane | C12C3C4C1C5C2C3C45 | Density | 1.29 | [g/cm3] | Wikipedia/Wikidata |
Cubane | C12C3C4C1C5C2C3C45 | Boiling temperature | 161.6 | [oC] | Wikipedia/Wikidata |
Iron(III) chloride | Cl[Fe](Cl)Cl | Viscosity | 12 | [mPas] | Wikipedia/Wikidata |
Iron(III) chloride | Cl[Fe](Cl)Cl | Melting temperature | 307.6 | [oC] | Wikipedia/Wikidata |
Polyacrylonitrile | null | Melting temperature | 300 | [oC] | Wikipedia/Wikidata |
Polyacrylonitrile | null | Density | 1 | [g/cm3] | Wikipedia/Wikidata |
Chlorine dioxide | O=[Cl]=O | Melting temperature | -59 | [oC] | Wikipedia/Wikidata |
Chlorine dioxide | O=[Cl]=O | Boiling temperature | 11 | [oC] | Wikipedia/Wikidata |
Gallium nitride | [GaH2-]1[N+]47[GaH-]2[N+][GaH-]3[N+]8([GaH2-][NH+]([GaH2-]4)[GaH2-]6)[GaH-]4[N+][GaH-]5[N+]6([GaH2-]6)[Ga-]78[N+]78[GaH-]([NH+]69)[NH+]5[GaH2-][NH+]4[GaH-]7[NH+]3[GaH2-][NH+]2[GaH-]8[NH+]1[GaH2-]9 | Refractive index | 2.429 | [-] | Wikipedia/Wikidata |
Gallium nitride | [GaH2-]1[N+]47[GaH-]2[N+][GaH-]3[N+]8([GaH2-][NH+]([GaH2-]4)[GaH2-]6)[GaH-]4[N+][GaH-]5[N+]6([GaH2-]6)[Ga-]78[N+]78[GaH-]([NH+]69)[NH+]5[GaH2-][NH+]4[GaH-]7[NH+]3[GaH2-][NH+]2[GaH-]8[NH+]1[GaH2-]9 | Density | 4.64 | [g/cm3] | Wikipedia/Wikidata |
Gallium nitride | [GaH2-]1[N+]47[GaH-]2[N+][GaH-]3[N+]8([GaH2-][NH+]([GaH2-]4)[GaH2-]6)[GaH-]4[N+][GaH-]5[N+]6([GaH2-]6)[Ga-]78[N+]78[GaH-]([NH+]69)[NH+]5[GaH2-][NH+]4[GaH-]7[NH+]3[GaH2-][NH+]2[GaH-]8[NH+]1[GaH2-]9 | Absolute standard enthalpy of formation | 5.12 | [kJ/mol] | Wikipedia/Wikidata |
Gallium nitride | [GaH2-]1[N+]47[GaH-]2[N+][GaH-]3[N+]8([GaH2-][NH+]([GaH2-]4)[GaH2-]6)[GaH-]4[N+][GaH-]5[N+]6([GaH2-]6)[Ga-]78[N+]78[GaH-]([NH+]69)[NH+]5[GaH2-][NH+]4[GaH-]7[NH+]3[GaH2-][NH+]2[GaH-]8[NH+]1[GaH2-]9 | Band gap | 3.4 | [eV] | Wikipedia/Wikidata |
Estrone | O=C4[C@]3(CC[C@@H]2c1ccc(O)cc1CC[C@H]2[C@@H]3CC4)C | Melting temperature | 254.5 | [oC] | Wikipedia/Wikidata |
Iron(II) oxide | [Fe]=O | Refractive index | 2.23 | [-] | Wikipedia/Wikidata |
Iron(II) oxide | [Fe]=O | Melting temperature | 1,377 | [oC] | Wikipedia/Wikidata |
Iron(II) oxide | [Fe]=O | Absolute molar magnetic susceptibility | 7,200 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Iron(II) oxide | [Fe]=O | Density | 5.745 | [g/cm3] | Wikipedia/Wikidata |
Iron(II) oxide | [Fe]=O | Boiling temperature | 3,414 | [oC] | Wikipedia/Wikidata |
Nisin | C[C@H](CC)[C@@H](N)C(N/C(C(N[C@@H]1C(N[C@@H](C(NC(C(N[C@@H](C(N[C@@H](C(N[C@H](C(N2[C@@H](C(NC3)=O)CCC2)=O)[C@@H](C)SC[C@H](C(N[C@H](CCCCN)C(N[C@H](C(NCC(N[C@@H](C(N[C@H](CC(C)C)C(N[C@H](CCSC)C(NCC(N[C@@H](C(N[C@H](CC(N)=O)C(N[C@H](CCSC)C(N[C@H](CCCCN)C(N[C@@H]([C@@H](C)SC[C@@H](N6)C(N[C@H](CC5=CN=CN5)C(N[C@@H](C(N[C@H](CO)C(N[C@H]([C@@H](CC)C)C(N[C@H](CC8=CN=CN8)C(N[C@H]([C@@H](C)C)C(NC(C(N[C@H](CCCCN)C(O)=O)=O)=C)=O)=O)=O)=O)=O)CS[C@H](C)[C@H]7C6=O)=O)=O)C(N[C@H](C)C(N7)=O)=O)=O)=O)=O)=O)CS4)=O)=O)=O)=O)C)=O)=O)[C@H]4C)=O)=O)NC3=O)=O)CSC1)=O)CC(C)C)=O)=C)=O)[C@H](C)CC)=O)=O)=C\C)=O | Density | 1.402 | [g/cm3] | Wikipedia/Wikidata |
Nisin | C[C@H](CC)[C@@H](N)C(N/C(C(N[C@@H]1C(N[C@@H](C(NC(C(N[C@@H](C(N[C@@H](C(N[C@H](C(N2[C@@H](C(NC3)=O)CCC2)=O)[C@@H](C)SC[C@H](C(N[C@H](CCCCN)C(N[C@H](C(NCC(N[C@@H](C(N[C@H](CC(C)C)C(N[C@H](CCSC)C(NCC(N[C@@H](C(N[C@H](CC(N)=O)C(N[C@H](CCSC)C(N[C@H](CCCCN)C(N[C@@H]([C@@H](C)SC[C@@H](N6)C(N[C@H](CC5=CN=CN5)C(N[C@@H](C(N[C@H](CO)C(N[C@H]([C@@H](CC)C)C(N[C@H](CC8=CN=CN8)C(N[C@H]([C@@H](C)C)C(NC(C(N[C@H](CCCCN)C(O)=O)=O)=C)=O)=O)=O)=O)=O)CS[C@H](C)[C@H]7C6=O)=O)=O)C(N[C@H](C)C(N7)=O)=O)=O)=O)=O)=O)CS4)=O)=O)=O)=O)C)=O)=O)[C@H]4C)=O)=O)NC3=O)=O)CSC1)=O)CC(C)C)=O)=C)=O)[C@H](C)CC)=O)=O)=C\C)=O | Boiling temperature | 2,966 | [oC] | Wikipedia/Wikidata |
Copper(II) sulfate | [O-]S(=O)(=O)[O-].[Cu+2] | Melting temperature | 110 | [oC] | Wikipedia/Wikidata |
Copper(II) sulfate | [O-]S(=O)(=O)[O-].[Cu+2] | Absolute molar magnetic susceptibility | 1,330 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Copper(II) sulfate | [O-]S(=O)(=O)[O-].[Cu+2] | Absolute standard enthalpy of formation | 769.98 | [kJ/mol] | Wikipedia/Wikidata |
Potassium permanganate | [K+].[O-][Mn](=O)(=O)=O | Refractive index | 1.59 | [-] | Wikipedia/Wikidata |
Potassium permanganate | [K+].[O-][Mn](=O)(=O)=O | Melting temperature | 240 | [oC] | Wikipedia/Wikidata |
Potassium permanganate | [K+].[O-][Mn](=O)(=O)=O | Absolute molar magnetic susceptibility | 20 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Potassium permanganate | [K+].[O-][Mn](=O)(=O)=O | Molar Heat Capacity | 119.2 | [J/mol/K] | Wikipedia/Wikidata |
Potassium permanganate | [K+].[O-][Mn](=O)(=O)=O | Density | 2.703 | [g/cm3] | Wikipedia/Wikidata |
Potassium permanganate | [K+].[O-][Mn](=O)(=O)=O | Absolute standard enthalpy of formation | 813.4 | [kJ/mol] | Wikipedia/Wikidata |
ENU | CCN(N=O)C(N)=O | Partition coefficient | 0.208 | [-] | Wikipedia/Wikidata |
Silver sulfide | [S-2].[Ag+].[Ag+] | Melting temperature | 836 | [oC] | Wikipedia/Wikidata |
Silver sulfide | [S-2].[Ag+].[Ag+] | Absolute standard enthalpy of formation | 845 | [kJ/mol] | Wikipedia/Wikidata |
Tris | OCC(N)(CO)CO | Melting temperature | 175 | [oC] | Wikipedia/Wikidata |
Tris | OCC(N)(CO)CO | Density | 1.328 | [g/cm3] | Wikipedia/Wikidata |
Tris | OCC(N)(CO)CO | Boiling temperature | 219 | [oC] | Wikipedia/Wikidata |
Benzalkonium chloride | null | Density | 0.98 | [g/cm3] | Wikipedia/Wikidata |
Thiophene | c1ccsc1 | Viscosity | 0.8712 | [mPas] | Wikipedia/Wikidata |
Thiophene | c1ccsc1 | Refractive index | 1.5287 | [-] | Wikipedia/Wikidata |
Thiophene | c1ccsc1 | Melting temperature | -38 | [oC] | Wikipedia/Wikidata |
Thiophene | c1ccsc1 | Absolute molar magnetic susceptibility | 57.38 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Thiophene | c1ccsc1 | Density | 1.051 | [g/cm3] | Wikipedia/Wikidata |
Thiophene | c1ccsc1 | Boiling temperature | 84 | [oC] | Wikipedia/Wikidata |
Rotenone | CC(=C)[C@H]1Cc2c(O1)ccc3c2O[C@@H]4COc5cc(OC)c(OC)cc5[C@@H]4C3=O | Density | 1.27 | [g/cm3] | Wikipedia/Wikidata |
Rotenone | CC(=C)[C@H]1Cc2c(O1)ccc3c2O[C@@H]4COc5cc(OC)c(OC)cc5[C@@H]4C3=O | Boiling temperature | 210 | [oC] | Wikipedia/Wikidata |
Copper(I) oxide | [Cu]O[Cu] | Melting temperature | 1,232 | [oC] | Wikipedia/Wikidata |
Copper(I) oxide | [Cu]O[Cu] | Absolute molar magnetic susceptibility | 20 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Copper(I) oxide | [Cu]O[Cu] | Density | 6 | [g/cm3] | Wikipedia/Wikidata |
Copper(I) oxide | [Cu]O[Cu] | Absolute standard enthalpy of formation | 170 | [kJ/mol] | Wikipedia/Wikidata |
Copper(I) oxide | [Cu]O[Cu] | Boiling temperature | 1,800 | [oC] | Wikipedia/Wikidata |
Copper(I) oxide | [Cu]O[Cu] | Band gap | 2.137 | [eV] | Wikipedia/Wikidata |
Lithium aluminium hydride | [Li+].[AlH4-] | Melting temperature | 150 | [oC] | Wikipedia/Wikidata |
Lithium aluminium hydride | [Li+].[AlH4-] | Molar Heat Capacity | 86.4 | [J/mol/K] | Wikipedia/Wikidata |
Lithium aluminium hydride | [Li+].[AlH4-] | Density | 0.917 | [g/cm3] | Wikipedia/Wikidata |
Lithium aluminium hydride | [Li+].[AlH4-] | Absolute standard enthalpy of formation | 117 | [kJ/mol] | Wikipedia/Wikidata |
Fluorescein | c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O | Density | 1.602 | [g/cm3] | Wikipedia/Wikidata |
Oxalic acid | C(=O)(C(=O)O)O | Absolute molar magnetic susceptibility | 60.05 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
P-Phenylenediamine | Nc1ccc(N)cc1 | Boiling temperature | 267 | [oC] | Wikipedia/Wikidata |
Cinnamaldehyde | c1ccc(cc1)/C=C/C=O | Refractive index | 1.6195 | [-] | Wikipedia/Wikidata |
Cinnamaldehyde | c1ccc(cc1)/C=C/C=O | Melting temperature | -7.5 | [oC] | Wikipedia/Wikidata |
Cinnamaldehyde | c1ccc(cc1)/C=C/C=O | Density | 1.0497 | [g/cm3] | Wikipedia/Wikidata |
Cinnamaldehyde | c1ccc(cc1)/C=C/C=O | Boiling temperature | 248 | [oC] | Wikipedia/Wikidata |
MPTP | c2ccccc2/C1=C/CN(C)CC1 | Melting temperature | 40 | [oC] | Wikipedia/Wikidata |
MPTP | c2ccccc2/C1=C/CN(C)CC1 | Boiling temperature | 128 | [oC] | Wikipedia/Wikidata |
Copper(II) nitrate | [Cu+2].[O-][N+]([O-])=O.[O-][N+]([O-])=O | Melting temperature | 256 | [oC] | Wikipedia/Wikidata |
Copper(II) nitrate | [Cu+2].[O-][N+]([O-])=O.[O-][N+]([O-])=O | Absolute molar magnetic susceptibility | 1,570 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Copper(II) nitrate | [Cu+2].[O-][N+]([O-])=O.[O-][N+]([O-])=O | Density | 3.05 | [g/cm3] | Wikipedia/Wikidata |
Copper(II) nitrate | [Cu+2].[O-][N+]([O-])=O.[O-][N+]([O-])=O | Boiling temperature | 170 | [oC] | Wikipedia/Wikidata |
Magnesium chloride | [Mg+2].[Cl-].[Cl-] | Refractive index | 1.675 | [-] | Wikipedia/Wikidata |
Magnesium chloride | [Mg+2].[Cl-].[Cl-] | Melting temperature | 714 | [oC] | Wikipedia/Wikidata |
Magnesium chloride | [Mg+2].[Cl-].[Cl-] | Absolute molar magnetic susceptibility | 47.4 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Magnesium chloride | [Mg+2].[Cl-].[Cl-] | Molar Heat Capacity | 71.09 | [J/mol/K] | Wikipedia/Wikidata |
Magnesium chloride | [Mg+2].[Cl-].[Cl-] | Density | 2.32 | [g/cm3] | Wikipedia/Wikidata |
Magnesium chloride | [Mg+2].[Cl-].[Cl-] | Absolute standard enthalpy of formation | 641.1 | [kJ/mol] | Wikipedia/Wikidata |
Magnesium chloride | [Mg+2].[Cl-].[Cl-] | Boiling temperature | 1,412 | [oC] | Wikipedia/Wikidata |
Gyromitrin | CC=NN(C)C=O | Boiling temperature | 143 | [oC] | Wikipedia/Wikidata |
Dimethyl sulfoxide | CS(=O)C | Viscosity | 1.996 | [mPas] | Wikipedia/Wikidata |
Dimethyl sulfoxide | CS(=O)C | Melting temperature | 19 | [oC] | Wikipedia/Wikidata |
Dimethyl sulfoxide | CS(=O)C | Dipole Moment | 3.96 | [debye] | Wikipedia/Wikidata |
Dimethyl sulfoxide | CS(=O)C | Density | 1.1004 | [g/cm3] | Wikipedia/Wikidata |
Dimethyl sulfoxide | CS(=O)C | Boiling temperature | 189 | [oC] | Wikipedia/Wikidata |
Nonactin | C[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C | Melting temperature | 146 | [oC] | Wikipedia/Wikidata |