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 |
|---|---|---|---|---|---|
Nitrous oxide | N#[N+][O-] | Partition coefficient | 0.35 | [-] | Wikipedia/Wikidata |
Nitrous oxide | N#[N+][O-] | Dipole Moment | 0.166 | [debye] | Wikipedia/Wikidata |
Nitrous oxide | N#[N+][O-] | Density | 1.977 | [g/cm3] | Wikipedia/Wikidata |
Nitrous oxide | N#[N+][O-] | Absolute standard enthalpy of formation | 82.05 | [kJ/mol] | Wikipedia/Wikidata |
Nitrous oxide | N#[N+][O-] | Boiling temperature | -88.48 | [oC] | Wikipedia/Wikidata |
Adenine | NC1=NC=NC2=C1N=C[NH]2 | Molar Heat Capacity | 147 | [J/mol/K] | Wikipedia/Wikidata |
Adenine | NC1=NC=NC2=C1N=C[NH]2 | Density | 1.6 | [g/cm3] | Wikipedia/Wikidata |
Adenine | NC1=NC=NC2=C1N=C[NH]2 | Absolute standard enthalpy of formation | 96.9 | [kJ/mol] | Wikipedia/Wikidata |
Uracil | O=C1NC=CC(=O)N1 | Melting temperature | 335 | [oC] | Wikipedia/Wikidata |
Uracil | O=C1NC=CC(=O)N1 | Density | 1.32 | [g/cm3] | Wikipedia/Wikidata |
Guar gum | null | Density | 0.8 | [g/cm3] | Wikipedia/Wikidata |
Sucralose | Cl[C@H]2[C@H](O[C@H](O[C@@]1(O[C@@H]([C@@H](O)[C@@H]1O)CCl)CCl)[C@H](O)[C@H]2O)CO | Melting temperature | 125 | [oC] | Wikipedia/Wikidata |
Sucralose | Cl[C@H]2[C@H](O[C@H](O[C@@]1(O[C@@H]([C@@H](O)[C@@H]1O)CCl)CCl)[C@H](O)[C@H]2O)CO | Density | 1.69 | [g/cm3] | Wikipedia/Wikidata |
Polyvinylpyrrolidone | N1(C(CCC1)=O)[C@@H](C*)* | Density | 1.2 | [g/cm3] | Wikipedia/Wikidata |
Methylchloroisothiazolinone | ClC=1SN(C(=O)C=1)C | Density | 1.02 | [g/cm3] | Wikipedia/Wikidata |
Fructose | O[C@H]1[C@H](O)[C@H](O[C@]1(O)CO)CO | Melting temperature | 103 | [oC] | Wikipedia/Wikidata |
Fructose | O[C@H]1[C@H](O)[C@H](O[C@]1(O)CO)CO | Absolute molar magnetic susceptibility | 102.6 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Fructose | O[C@H]1[C@H](O)[C@H](O[C@]1(O)CO)CO | Density | 1.694 | [g/cm3] | Wikipedia/Wikidata |
Indigo dye | c1ccc2c(c1)C(=O)/C(=C\3/C(=O)c4ccccc4N3)/N2 | Density | 1.199 | [g/cm3] | Wikipedia/Wikidata |
Domoic acid | O=C(O)[C@H]1NC[C@H](/C(=C\C=C\[C@H](C(=O)O)C)C)[C@@H]1CC(=O)O | Density | 1.273 | [g/cm3] | Wikipedia/Wikidata |
Sodium cyanide | [C-]#N.[Na+] | Refractive index | 1.452 | [-] | Wikipedia/Wikidata |
Sodium cyanide | [C-]#N.[Na+] | Melting temperature | 563.7 | [oC] | Wikipedia/Wikidata |
Sodium cyanide | [C-]#N.[Na+] | Molar Heat Capacity | 70.4 | [J/mol/K] | Wikipedia/Wikidata |
Sodium cyanide | [C-]#N.[Na+] | Density | 1.5955 | [g/cm3] | Wikipedia/Wikidata |
Sodium cyanide | [C-]#N.[Na+] | Absolute standard enthalpy of formation | 91 | [kJ/mol] | Wikipedia/Wikidata |
Sodium cyanide | [C-]#N.[Na+] | Boiling temperature | 1,496 | [oC] | Wikipedia/Wikidata |
Pantothenic acid | CC(C)(CO)C(C(=O)NCCC(=O)O)O | Melting temperature | 183.833 | [oC] | Wikipedia/Wikidata |
Sodium dodecyl sulfate | CCCCCCCCCCCCOS(=O)([O-])=O.[Na+] | Refractive index | 1.461 | [-] | Wikipedia/Wikidata |
Sodium dodecyl sulfate | CCCCCCCCCCCCOS(=O)([O-])=O.[Na+] | Melting temperature | 206 | [oC] | Wikipedia/Wikidata |
Sodium dodecyl sulfate | CCCCCCCCCCCCOS(=O)([O-])=O.[Na+] | Density | 1.01 | [g/cm3] | Wikipedia/Wikidata |
Citric acid | OC(=O)CC(O)(C(=O)O)CC(=O)O | Melting temperature | 156 | [oC] | Wikipedia/Wikidata |
Citric acid | OC(=O)CC(O)(C(=O)O)CC(=O)O | Partition coefficient | -1.64 | [-] | Wikipedia/Wikidata |
Citric acid | OC(=O)CC(O)(C(=O)O)CC(=O)O | Density | 1.665 | [g/cm3] | Wikipedia/Wikidata |
Citric acid | OC(=O)CC(O)(C(=O)O)CC(=O)O | Boiling temperature | 310 | [oC] | Wikipedia/Wikidata |
Buckminsterfullerene | C13=C4C9=C8C%26=C1C2=C%27C7=C6C%29=C2C3=C%30C5=C4C%10=C%11C%21=C5C%31=C%20C%17=C(C6=C%16C%23=C7C%28=C%24C%14=C(C8=C%13C(=C9%10)C%12=C%11C%22=C%18C%15=C%12C%13=C%14C%25=C%15C%19=C(C%16=C%17C(=C%18%19)C%20=C%21%22)C%23=C%24%25)C%26=C%27%28)C%29=C%30%31 | Density | 1.65 | [g/cm3] | Wikipedia/Wikidata |
Acrylamide | O=C(C=C)N | Melting temperature | 84.5 | [oC] | Wikipedia/Wikidata |
Acrylamide | O=C(C=C)N | Density | 1.322 | [g/cm3] | Wikipedia/Wikidata |
Sorbitol | OC([C@H](O)[C@@H](O)[C@H](O)CO)CO | Absolute molar magnetic susceptibility | 107.8 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Galactose | O[C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO | Absolute molar magnetic susceptibility | 103 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Perchloric acid | O[Cl+3]([O-])([O-])[O-] | Melting temperature | -17 | [oC] | Wikipedia/Wikidata |
Perchloric acid | O[Cl+3]([O-])([O-])[O-] | Density | 1.768 | [g/cm3] | Wikipedia/Wikidata |
Perchloric acid | O[Cl+3]([O-])([O-])[O-] | Boiling temperature | 203 | [oC] | Wikipedia/Wikidata |
HMX | C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] | Density | 1.91 | [g/cm3] | Wikipedia/Wikidata |
Capsaicin | O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C | Boiling temperature | 210 | [oC] | Wikipedia/Wikidata |
Thymine | Cc1c[nH]c(=O)[nH]c1=O | Absolute molar magnetic susceptibility | 57.1 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Thymine | Cc1c[nH]c(=O)[nH]c1=O | Density | 1.223 | [g/cm3] | Wikipedia/Wikidata |
Thymine | Cc1c[nH]c(=O)[nH]c1=O | Boiling temperature | 335 | [oC] | Wikipedia/Wikidata |
Ferrocene | [cH-]1cccc1.[cH-]1cccc1.[Fe+2] | Melting temperature | 172.5 | [oC] | Wikipedia/Wikidata |
Ferrocene | [cH-]1cccc1.[cH-]1cccc1.[Fe+2] | Boiling temperature | 249 | [oC] | Wikipedia/Wikidata |
Ribose | null | Melting temperature | 95 | [oC] | Wikipedia/Wikidata |
Aqua regia | [N+](=O)(O)[O-].Cl | Vapor pressure | 2.1 | [kPa] | Wikipedia/Wikidata |
Aqua regia | [N+](=O)(O)[O-].Cl | Melting temperature | -42 | [oC] | Wikipedia/Wikidata |
Aqua regia | [N+](=O)(O)[O-].Cl | Density | 1.1 | [g/cm3] | Wikipedia/Wikidata |
Aqua regia | [N+](=O)(O)[O-].Cl | Boiling temperature | 108 | [oC] | Wikipedia/Wikidata |
Boric acid | OB(O)O | Melting temperature | 170.9 | [oC] | Wikipedia/Wikidata |
Boric acid | OB(O)O | Absolute molar magnetic susceptibility | 34.1 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Boric acid | OB(O)O | Density | 1.435 | [g/cm3] | Wikipedia/Wikidata |
Boric acid | OB(O)O | Boiling temperature | 300 | [oC] | Wikipedia/Wikidata |
Borax | [Na+].[Na+].[O-]B1OB2OB([O-])OB(O1)O2.O.O.O.O.O.O.O.O.O.O | Refractive index | 1.472 | [-] | Wikipedia/Wikidata |
Borax | [Na+].[Na+].[O-]B1OB2OB([O-])OB(O1)O2.O.O.O.O.O.O.O.O.O.O | Melting temperature | 743 | [oC] | Wikipedia/Wikidata |
Borax | [Na+].[Na+].[O-]B1OB2OB([O-])OB(O1)O2.O.O.O.O.O.O.O.O.O.O | Absolute molar magnetic susceptibility | 85 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Borax | [Na+].[Na+].[O-]B1OB2OB([O-])OB(O1)O2.O.O.O.O.O.O.O.O.O.O | Boiling temperature | 1,575 | [oC] | Wikipedia/Wikidata |
Creatinine | CN1CC(=O)N=C1N | Melting temperature | 300 | [oC] | Wikipedia/Wikidata |
Creatinine | CN1CC(=O)N=C1N | Partition coefficient | -1.76 | [-] | Wikipedia/Wikidata |
Creatinine | CN1CC(=O)N=C1N | Molar Heat Capacity | 138.1 | [J/mol/K] | Wikipedia/Wikidata |
Creatinine | CN1CC(=O)N=C1N | Density | 1.09 | [g/cm3] | Wikipedia/Wikidata |
Creatinine | CN1CC(=O)N=C1N | Absolute standard enthalpy of formation | 479.86 | [kJ/mol] | Wikipedia/Wikidata |
Formic acid | O=CO | Viscosity | 1.57 | [mPas] | Wikipedia/Wikidata |
Formic acid | O=CO | Refractive index | 1.3714 | [-] | Wikipedia/Wikidata |
Formic acid | O=CO | Melting temperature | 8.4 | [oC] | Wikipedia/Wikidata |
Formic acid | O=CO | Absolute molar magnetic susceptibility | 19.9 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Formic acid | O=CO | Partition coefficient | -0.54 | [-] | Wikipedia/Wikidata |
Formic acid | O=CO | Dipole Moment | 1.41 | [debye] | Wikipedia/Wikidata |
Formic acid | O=CO | Density | 1.22 | [g/cm3] | Wikipedia/Wikidata |
Formic acid | O=CO | Absolute standard enthalpy of formation | 425 | [kJ/mol] | Wikipedia/Wikidata |
Formic acid | O=CO | Boiling temperature | 100.8 | [oC] | Wikipedia/Wikidata |
Osmium tetroxide | O=[Os](=O)(=O)=O | Melting temperature | 40.25 | [oC] | Wikipedia/Wikidata |
Osmium tetroxide | O=[Os](=O)(=O)=O | Boiling temperature | 129.7 | [oC] | Wikipedia/Wikidata |
Sarin | FP(=O)(OC(C)C)C | Melting temperature | -56 | [oC] | Wikipedia/Wikidata |
Sarin | FP(=O)(OC(C)C)C | Partition coefficient | 0.3 | [-] | Wikipedia/Wikidata |
Sarin | FP(=O)(OC(C)C)C | Density | 1.0887 | [g/cm3] | Wikipedia/Wikidata |
Sarin | FP(=O)(OC(C)C)C | Boiling temperature | 158 | [oC] | Wikipedia/Wikidata |
Progesterone | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C | Melting temperature | 126 | [oC] | Wikipedia/Wikidata |
Glutathione | C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N | Melting temperature | 195 | [oC] | Wikipedia/Wikidata |
Chloroform | ClC(Cl)Cl | Viscosity | 0.563 | [mPas] | Wikipedia/Wikidata |
Chloroform | ClC(Cl)Cl | Vapor pressure | 0.62 | [kPa] | Wikipedia/Wikidata |
Chloroform | ClC(Cl)Cl | Thermal Conductivity | 0.13 | [W/m/K] | Wikipedia/Wikidata |
Chloroform | ClC(Cl)Cl | Refractive index | 1.4459 | [-] | Wikipedia/Wikidata |
Chloroform | ClC(Cl)Cl | Melting temperature | -63.5 | [oC] | Wikipedia/Wikidata |
Chloroform | ClC(Cl)Cl | Absolute molar magnetic susceptibility | 59.3 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Chloroform | ClC(Cl)Cl | Molar Heat Capacity | 114.25 | [J/mol/K] | Wikipedia/Wikidata |
Chloroform | ClC(Cl)Cl | Dipole Moment | 1.15 | [debye] | Wikipedia/Wikidata |
Chloroform | ClC(Cl)Cl | Density | 1.564 | [g/cm3] | Wikipedia/Wikidata |
Chloroform | ClC(Cl)Cl | Absolute standard enthalpy of formation | 134.3 | [kJ/mol] | Wikipedia/Wikidata |
Chloroform | ClC(Cl)Cl | Boiling temperature | 61.15 | [oC] | Wikipedia/Wikidata |
Butylated hydroxytoluene | CC(C)(C)c1cc(C)cc(c1O)C(C)(C)C | Melting temperature | 70 | [oC] | Wikipedia/Wikidata |
Butylated hydroxytoluene | CC(C)(C)c1cc(C)cc(c1O)C(C)(C)C | Density | 1.048 | [g/cm3] | Wikipedia/Wikidata |
Butylated hydroxytoluene | CC(C)(C)c1cc(C)cc(c1O)C(C)(C)C | Boiling temperature | 265 | [oC] | Wikipedia/Wikidata |
Cytidine | O=C1/N=C(/N)\C=C/N1[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO | Absolute molar magnetic susceptibility | 123.7 | [10^-6 cm3/mol] | Wikipedia/Wikidata |
Uridine | O=C1NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O | Melting temperature | 167.2 | [oC] | Wikipedia/Wikidata |