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
|
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