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 |
|---|---|---|---|---|---|
Anethole | O(c1ccc(\C=C\C)cc1)C | Density | 0.998 | [g/cm3] | Wikipedia/Wikidata |
Anethole | O(c1ccc(\C=C\C)cc1)C | Boiling temperature | 234 | [oC] | Wikipedia/Wikidata |
Lauric acid | O=C(O)CCCCCCCCCCC | Melting temperature | 43.8 | [oC] | Wikipedia/Wikidata |
Lauric acid | O=C(O)CCCCCCCCCCC | Boiling temperature | 297.9 | [oC] | Wikipedia/Wikidata |
Methylcyclopentadienyl manganese tricarbonyl | null | Melting temperature | -1 | [oC] | Wikipedia/Wikidata |
Methylcyclopentadienyl manganese tricarbonyl | null | Density | 1.38 | [g/cm3] | Wikipedia/Wikidata |
Methylcyclopentadienyl manganese tricarbonyl | null | Boiling temperature | 232 | [oC] | Wikipedia/Wikidata |
Alachlor | ClCC(=O)N(c1c(cccc1CC)CC)COC | Melting temperature | 39.5 | [oC] | Wikipedia/Wikidata |
Alachlor | ClCC(=O)N(c1c(cccc1CC)CC)COC | Density | 1.133 | [g/cm3] | Wikipedia/Wikidata |
Alachlor | ClCC(=O)N(c1c(cccc1CC)CC)COC | Boiling temperature | 404 | [oC] | Wikipedia/Wikidata |
Hexafluoro-2-propanol | C(C(F)(F)F)(C(F)(F)F)O | Viscosity | 1.65 | [mPas] | Wikipedia/Wikidata |
Hexafluoro-2-propanol | C(C(F)(F)F)(C(F)(F)F)O | Vapor pressure | 16 | [kPa] | Wikipedia/Wikidata |
Hexafluoro-2-propanol | C(C(F)(F)F)(C(F)(F)F)O | Melting temperature | -3.3 | [oC] | Wikipedia/Wikidata |
Hexafluoro-2-propanol | C(C(F)(F)F)(C(F)(F)F)O | Density | 1.596 | [g/cm3] | Wikipedia/Wikidata |
Hexafluoro-2-propanol | C(C(F)(F)F)(C(F)(F)F)O | Boiling temperature | 58.2 | [oC] | Wikipedia/Wikidata |
Trimethylglycine | C[N+](C)(C)CC(=O)[O-] | Melting temperature | 180 | [oC] | Wikipedia/Wikidata |
Catechol | Oc1c(O)cccc1 | Vapor pressure | 0.02 | [kPa] | Wikipedia/Wikidata |
Catechol | Oc1c(O)cccc1 | Refractive index | 1.604 | [-] | Wikipedia/Wikidata |
Catechol | Oc1c(O)cccc1 | Melting temperature | 105 | [oC] | Wikipedia/Wikidata |
Catechol | Oc1c(O)cccc1 | Partition coefficient | 0.88 | [-] | Wikipedia/Wikidata |
Catechol | Oc1c(O)cccc1 | Density | 1.344 | [g/cm3] | Wikipedia/Wikidata |
Catechol | Oc1c(O)cccc1 | Boiling temperature | 245.5 | [oC] | Wikipedia/Wikidata |
Thionyl chloride | ClS(Cl)=O | Viscosity | 0.6 | [mPas] | Wikipedia/Wikidata |
Thionyl chloride | ClS(Cl)=O | Melting temperature | -104.5 | [oC] | Wikipedia/Wikidata |
Thionyl chloride | ClS(Cl)=O | Dipole Moment | 1.44 | [debye] | Wikipedia/Wikidata |
Thionyl chloride | ClS(Cl)=O | Density | 1.638 | [g/cm3] | Wikipedia/Wikidata |
Thionyl chloride | ClS(Cl)=O | Boiling temperature | 74.6 | [oC] | Wikipedia/Wikidata |
Boron trifluoride | FB(F)F | Melting temperature | -126.8 | [oC] | Wikipedia/Wikidata |
Boron trifluoride | FB(F)F | Molar Heat Capacity | 50.46 | [J/mol/K] | Wikipedia/Wikidata |
Boron trifluoride | FB(F)F | Dipole Moment | 0 | [debye] | Wikipedia/Wikidata |
Boron trifluoride | FB(F)F | Absolute standard enthalpy of formation | 1,137 | [kJ/mol] | Wikipedia/Wikidata |
Boron trifluoride | FB(F)F | Boiling temperature | -100.3 | [oC] | Wikipedia/Wikidata |
Cyanuric acid | Oc1nc(O)nc(O)n1 | Absolute molar magnetic susceptibility | 61.5 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Cyanuric acid | Oc1nc(O)nc(O)n1 | Density | 1.75 | [g/cm3] | Wikipedia/Wikidata |
Tetrasodium pyrophosphate | [O-]P(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+] | Refractive index | 1.425 | [-] | Wikipedia/Wikidata |
Tetrasodium pyrophosphate | [O-]P(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+] | Melting temperature | 988 | [oC] | Wikipedia/Wikidata |
Tetrasodium pyrophosphate | [O-]P(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+] | Molar Heat Capacity | 241 | [J/mol/K] | Wikipedia/Wikidata |
Tetrasodium pyrophosphate | [O-]P(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+] | Density | 2.534 | [g/cm3] | Wikipedia/Wikidata |
Tetrasodium pyrophosphate | [O-]P(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+] | Absolute standard enthalpy of formation | 3,166 | [kJ/mol] | Wikipedia/Wikidata |
Benzoyl chloride | ClC(=O)c1ccccc1 | Melting temperature | -1 | [oC] | Wikipedia/Wikidata |
Benzoyl chloride | ClC(=O)c1ccccc1 | Absolute molar magnetic susceptibility | 75.8 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Benzoyl chloride | ClC(=O)c1ccccc1 | Density | 1.21 | [g/cm3] | Wikipedia/Wikidata |
Benzoyl chloride | ClC(=O)c1ccccc1 | Boiling temperature | 197.2 | [oC] | Wikipedia/Wikidata |
Barbituric acid | O=C1NC(=O)NC(=O)C1 | Melting temperature | 245 | [oC] | Wikipedia/Wikidata |
Barbituric acid | O=C1NC(=O)NC(=O)C1 | Boiling temperature | 260 | [oC] | Wikipedia/Wikidata |
Cadmium chloride | [Cd+2].[Cl-].[Cl-] | Melting temperature | 568 | [oC] | Wikipedia/Wikidata |
Cadmium chloride | [Cd+2].[Cl-].[Cl-] | Boiling temperature | 964 | [oC] | Wikipedia/Wikidata |
Gamma-Butyrolactone | O=C1OCCC1 | Viscosity | 1.7 | [mPas] | Wikipedia/Wikidata |
Gamma-Butyrolactone | O=C1OCCC1 | Refractive index | 1.435 | [-] | Wikipedia/Wikidata |
Gamma-Butyrolactone | O=C1OCCC1 | Melting temperature | -43.53 | [oC] | Wikipedia/Wikidata |
Gamma-Butyrolactone | O=C1OCCC1 | Density | 1.1286 | [g/cm3] | Wikipedia/Wikidata |
Gamma-Butyrolactone | O=C1OCCC1 | Boiling temperature | 204 | [oC] | Wikipedia/Wikidata |
Ethyl nitrite | O=NOCC | Boiling temperature | 17 | [oC] | Wikipedia/Wikidata |
Hydroquinone | c1cc(ccc1O)O | Melting temperature | 172 | [oC] | Wikipedia/Wikidata |
Hydroquinone | c1cc(ccc1O)O | Absolute molar magnetic susceptibility | 64.63 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Hydroquinone | c1cc(ccc1O)O | Density | 1.3 | [g/cm3] | Wikipedia/Wikidata |
Hydroquinone | c1cc(ccc1O)O | Boiling temperature | 287 | [oC] | Wikipedia/Wikidata |
Tropinone | CN1[C@@H]2CC[C@H]1CC(=O)C2 | Melting temperature | 42.5 | [oC] | Wikipedia/Wikidata |
Manganese(III) fluoride | [Mn+3].[F-].[F-].[F-] | Melting temperature | 600 | [oC] | Wikipedia/Wikidata |
Manganese(III) fluoride | [Mn+3].[F-].[F-].[F-] | Absolute molar magnetic susceptibility | 10,500 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Manganese(III) fluoride | [Mn+3].[F-].[F-].[F-] | Density | 3.54 | [g/cm3] | Wikipedia/Wikidata |
Monopotassium phosphate | [K+].OP(O)([O-])=O | Refractive index | 1.4864 | [-] | Wikipedia/Wikidata |
Monopotassium phosphate | [K+].OP(O)([O-])=O | Melting temperature | 252.6 | [oC] | Wikipedia/Wikidata |
Monopotassium phosphate | [K+].OP(O)([O-])=O | Density | 2.338 | [g/cm3] | Wikipedia/Wikidata |
Monopotassium phosphate | [K+].OP(O)([O-])=O | Boiling temperature | 400 | [oC] | Wikipedia/Wikidata |
Cerium(IV) oxide | [O-2]=[Ce+4]=[O-2] | Melting temperature | 2,400 | [oC] | Wikipedia/Wikidata |
Cerium(IV) oxide | [O-2]=[Ce+4]=[O-2] | Absolute molar magnetic susceptibility | 26 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Cerium(IV) oxide | [O-2]=[Ce+4]=[O-2] | Density | 7.215 | [g/cm3] | Wikipedia/Wikidata |
Cerium(IV) oxide | [O-2]=[Ce+4]=[O-2] | Boiling temperature | 3,500 | [oC] | Wikipedia/Wikidata |
Methylene diphenyl diisocyanate | O=C=NC(C=C2)=CC=C2CC1=CC=C(N=C=O)C=C1 | Melting temperature | 40 | [oC] | Wikipedia/Wikidata |
Methylene diphenyl diisocyanate | O=C=NC(C=C2)=CC=C2CC1=CC=C(N=C=O)C=C1 | Density | 1.23 | [g/cm3] | Wikipedia/Wikidata |
Methylene diphenyl diisocyanate | O=C=NC(C=C2)=CC=C2CC1=CC=C(N=C=O)C=C1 | Boiling temperature | 314 | [oC] | Wikipedia/Wikidata |
FOX-7 | N/C(N)=C([N+]([O-])=O)\[N+]([O-])=O | Melting temperature | 238 | [oC] | Wikipedia/Wikidata |
FOX-7 | N/C(N)=C([N+]([O-])=O)\[N+]([O-])=O | Density | 1.885 | [g/cm3] | Wikipedia/Wikidata |
Biphenyl | c1ccccc1-c2ccccc2 | Melting temperature | 69.2 | [oC] | Wikipedia/Wikidata |
Biphenyl | c1ccccc1-c2ccccc2 | Absolute molar magnetic susceptibility | 103.25 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Biphenyl | c1ccccc1-c2ccccc2 | Boiling temperature | 255 | [oC] | Wikipedia/Wikidata |
Ethylbenzene | CCc1ccccc1 | Viscosity | 0.669 | [mPas] | Wikipedia/Wikidata |
Ethylbenzene | CCc1ccccc1 | Vapor pressure | 0.133056 | [kPa] | Wikipedia/Wikidata |
Ethylbenzene | CCc1ccccc1 | Refractive index | 1.495 | [-] | Wikipedia/Wikidata |
Ethylbenzene | CCc1ccccc1 | Melting temperature | -95 | [oC] | Wikipedia/Wikidata |
Ethylbenzene | CCc1ccccc1 | Absolute molar magnetic susceptibility | 77.2 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Ethylbenzene | CCc1ccccc1 | Partition coefficient | 3.27 | [-] | Wikipedia/Wikidata |
Ethylbenzene | CCc1ccccc1 | Heat Capacity | 1.726 | [J/g/K] | Wikipedia/Wikidata |
Ethylbenzene | CCc1ccccc1 | Density | 0.8665 | [g/cm3] | Wikipedia/Wikidata |
Ethylbenzene | CCc1ccccc1 | Boiling temperature | 136 | [oC] | Wikipedia/Wikidata |
Ethylparaben | O=C(OCC)c1ccc(O)cc1 | Melting temperature | 115 | [oC] | Wikipedia/Wikidata |
Ethylparaben | O=C(OCC)c1ccc(O)cc1 | Boiling temperature | 297 | [oC] | Wikipedia/Wikidata |
Dichlorodifluoromethane | ClC(Cl)(F)F | Vapor pressure | 568 | [kPa] | Wikipedia/Wikidata |
Dichlorodifluoromethane | ClC(Cl)(F)F | Melting temperature | -157.7 | [oC] | Wikipedia/Wikidata |
Dichlorodifluoromethane | ClC(Cl)(F)F | Absolute molar magnetic susceptibility | 52.2 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Dichlorodifluoromethane | ClC(Cl)(F)F | Partition coefficient | 2.16 | [-] | Wikipedia/Wikidata |
Dichlorodifluoromethane | ClC(Cl)(F)F | Dipole Moment | 0.51 | [debye] | Wikipedia/Wikidata |
Dichlorodifluoromethane | ClC(Cl)(F)F | Density | 1.486 | [g/cm3] | Wikipedia/Wikidata |
Dichlorodifluoromethane | ClC(Cl)(F)F | Boiling temperature | -29.8 | [oC] | Wikipedia/Wikidata |
1,1,1,2-Tetrafluoroethane | FCC(F)(F)F | Melting temperature | -103.3 | [oC] | Wikipedia/Wikidata |
1,1,1,2-Tetrafluoroethane | FCC(F)(F)F | Boiling temperature | -26.3 | [oC] | Wikipedia/Wikidata |
Calcium nitrate | [Ca+2].[O-][N+]([O-])=O.[O-][N+]([O-])=O | Melting temperature | 561 | [oC] | Wikipedia/Wikidata |
Calcium nitrate | [Ca+2].[O-][N+]([O-])=O.[O-][N+]([O-])=O | Absolute molar magnetic susceptibility | 45.9 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Calcium nitrate | [Ca+2].[O-][N+]([O-])=O.[O-][N+]([O-])=O | Density | 2.504 | [g/cm3] | Wikipedia/Wikidata |