Hugging Face's logo

Datasets:
kanhatakeyama
/
material-properties

Modalities:
Text
Formats:
parquet
Size:
10K - 100K
Libraries:
Datasets
pandas
Dataset card Data Studio Files
xet
Community
1
Dataset Viewer
Auto-converted to Parquet
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
Ammonia
N
Viscosity
0.276
[mPas]
Wikipedia/Wikidata
Ammonia
N
Vapor pressure
857.3
[kPa]
Wikipedia/Wikidata
Ammonia
N
Refractive index
1.3327
[-]
Wikipedia/Wikidata
Ammonia
N
Melting temperature
-77.73
[oC]
Wikipedia/Wikidata
Ammonia
N
Absolute molar magnetic susceptibility
18
[10^-6 cm3/mol]
Wikipedia/Wikidata
Ammonia
N
Boiling temperature
-33.34
[oC]
Wikipedia/Wikidata
Acetylene
C#C
Melting temperature
-80.8
[oC]
Wikipedia/Wikidata
Acetylene
C#C
Absolute molar magnetic susceptibility
12.5
[10^-6 cm3/mol]
Wikipedia/Wikidata
Acetylene
C#C
Absolute standard enthalpy of formation
226.88
[kJ/mol]
Wikipedia/Wikidata
Adenosine triphosphate
O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(ncnc12)N)[C@H](O)[C@@H]3O
Melting temperature
187
[oC]
Wikipedia/Wikidata
Adenosine triphosphate
O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(ncnc12)N)[C@H](O)[C@@H]3O
Density
1.04
[g/cm3]
Wikipedia/Wikidata
Chemistry of ascorbic acid
OC=1C(OC(=O)C=1O)[C@@H](O)CO
Density
1.65
[g/cm3]
Wikipedia/Wikidata
Amygdalin
O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC[C@H]2O[C@@H](OC(C#N)c1ccccc1)[C@H](O)[C@@H](O)[C@@H]2O
Melting temperature
223
[oC]
Wikipedia/Wikidata
Bakelite
null
Density
1.21
[g/cm3]
Wikipedia/Wikidata
Carbon dioxide
O=C=O
Viscosity
0.7
[mPas]
Wikipedia/Wikidata
Carbon dioxide
O=C=O
Vapor pressure
5,730
[kPa]
Wikipedia/Wikidata
Carbon dioxide
O=C=O
Refractive index
1.00045
[-]
Wikipedia/Wikidata
Carbon dioxide
O=C=O
Melting temperature
-56.4
[oC]
Wikipedia/Wikidata
Carbon dioxide
O=C=O
Absolute molar magnetic susceptibility
20.5
[10^-6 cm3/mol]
Wikipedia/Wikidata
Carbon dioxide
O=C=O
Molar Heat Capacity
37.135
[J/mol/K]
Wikipedia/Wikidata
Carbon dioxide
O=C=O
Dipole Moment
0
[debye]
Wikipedia/Wikidata
Carbon dioxide
O=C=O
Absolute standard enthalpy of formation
393.5
[kJ/mol]
Wikipedia/Wikidata
Carbon monoxide
[C-]#[O+]
Refractive index
1.000336
[-]
Wikipedia/Wikidata
Carbon monoxide
[C-]#[O+]
Melting temperature
-205.02
[oC]
Wikipedia/Wikidata
Carbon monoxide
[C-]#[O+]
Absolute molar magnetic susceptibility
9.8
[10^-6 cm3/mol]
Wikipedia/Wikidata
Carbon monoxide
[C-]#[O+]
Molar Heat Capacity
29.1
[J/mol/K]
Wikipedia/Wikidata
Carbon monoxide
[C-]#[O+]
Dipole Moment
0.122
[debye]
Wikipedia/Wikidata
Carbon monoxide
[C-]#[O+]
Density
0.789
[g/cm3]
Wikipedia/Wikidata
Carbon monoxide
[C-]#[O+]
Absolute standard enthalpy of formation
110.5
[kJ/mol]
Wikipedia/Wikidata
Carbon monoxide
[C-]#[O+]
Boiling temperature
-191.5
[oC]
Wikipedia/Wikidata
Cellulose
null
Melting temperature
260
[oC]
Wikipedia/Wikidata
Cellulose
null
Density
1.5
[g/cm3]
Wikipedia/Wikidata
Cellulose
null
Absolute standard enthalpy of formation
963
[kJ/mol]
Wikipedia/Wikidata
DDT
Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
Melting temperature
108.5
[oC]
Wikipedia/Wikidata
DDT
Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
Density
0.99
[g/cm3]
Wikipedia/Wikidata
DDT
Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
Boiling temperature
260
[oC]
Wikipedia/Wikidata
Dehydroepiandrosterone
O=C3[C@]2(CC[C@@H]1[C@@]4(C(=C/C[C@H]1[C@@H]2CC3)\C[C@@H](O)CC4)C)C
Melting temperature
148.5
[oC]
Wikipedia/Wikidata
Ethylene
C=C
Melting temperature
-169.2
[oC]
Wikipedia/Wikidata
Ethylene
C=C
Absolute molar magnetic susceptibility
15.3
[10^-6 cm3/mol]
Wikipedia/Wikidata
Ethylene
C=C
Absolute standard enthalpy of formation
52.47
[kJ/mol]
Wikipedia/Wikidata
Ethylene
C=C
Boiling temperature
-103.7
[oC]
Wikipedia/Wikidata
Ethanol
null
Vapor pressure
5.95
[kPa]
Wikipedia/Wikidata
Ethanol
null
Absolute molar magnetic susceptibility
33.6
[10^-6 cm3/mol]
Wikipedia/Wikidata
Ethanol
null
Partition coefficient
-0.18
[-]
Wikipedia/Wikidata
Ethanol
null
Density
3.246
[g/cm3]
Wikipedia/Wikidata
Guanine
c1[nH]c2c(n1)c(=O)nc(n2)N
Melting temperature
360
[oC]
Wikipedia/Wikidata
Guanine
c1[nH]c2c(n1)c(=O)nc(n2)N
Density
2.2
[g/cm3]
Wikipedia/Wikidata
Hydrogen peroxide
OO
Viscosity
1.245
[mPas]
Wikipedia/Wikidata
Hydrogen peroxide
OO
Refractive index
1.4061
[-]
Wikipedia/Wikidata
Hydrogen peroxide
OO
Melting temperature
-0.43
[oC]
Wikipedia/Wikidata
Hydrogen peroxide
OO
Absolute molar magnetic susceptibility
17.7
[10^-6 cm3/mol]
Wikipedia/Wikidata
Hydrogen peroxide
OO
Heat Capacity
1.267
[J/g/K]
Wikipedia/Wikidata
Hydrogen peroxide
OO
Dipole Moment
2.26
[debye]
Wikipedia/Wikidata
Hydrogen peroxide
OO
Density
1.45
[g/cm3]
Wikipedia/Wikidata
Hydrogen peroxide
OO
Absolute standard enthalpy of formation
187.8
[kJ/mol]
Wikipedia/Wikidata
Hydrogen peroxide
OO
Boiling temperature
150.2
[oC]
Wikipedia/Wikidata
Lithium carbonate
[Li+].[Li+].[O-]C([O-])=O
Refractive index
1.428
[-]
Wikipedia/Wikidata
Lithium carbonate
[Li+].[Li+].[O-]C([O-])=O
Melting temperature
723
[oC]
Wikipedia/Wikidata
Lithium carbonate
[Li+].[Li+].[O-]C([O-])=O
Absolute molar magnetic susceptibility
27
[10^-6 cm3/mol]
Wikipedia/Wikidata
Lithium carbonate
[Li+].[Li+].[O-]C([O-])=O
Density
2.11
[g/cm3]
Wikipedia/Wikidata
Lithium carbonate
[Li+].[Li+].[O-]C([O-])=O
Boiling temperature
1,310
[oC]
Wikipedia/Wikidata
Nitric acid
[N+](=O)(O)[O-]
Refractive index
1.397
[-]
Wikipedia/Wikidata
Nitric acid
[N+](=O)(O)[O-]
Melting temperature
-42
[oC]
Wikipedia/Wikidata
Nitric acid
[N+](=O)(O)[O-]
Density
1.51
[g/cm3]
Wikipedia/Wikidata
Nitric acid
[N+](=O)(O)[O-]
Boiling temperature
83
[oC]
Wikipedia/Wikidata
Purine
c1c2c(nc[nH]2)ncn1
Melting temperature
214
[oC]
Wikipedia/Wikidata
Pyrimidine
c1cncnc1
Density
1.016
[g/cm3]
Wikipedia/Wikidata
Pyrimidine
c1cncnc1
Boiling temperature
123
[oC]
Wikipedia/Wikidata
Paraffin wax
null
Melting temperature
37
[oC]
Wikipedia/Wikidata
Phenol
c1ccc(cc1)O
Melting temperature
40.5
[oC]
Wikipedia/Wikidata
Phenol
c1ccc(cc1)O
Dipole Moment
1.224
[debye]
Wikipedia/Wikidata
Phenol
c1ccc(cc1)O
Density
1.07
[g/cm3]
Wikipedia/Wikidata
Phenol
c1ccc(cc1)O
Boiling temperature
181.7
[oC]
Wikipedia/Wikidata
Piperidine
C1CCNCC1
Viscosity
1.573
[mPas]
Wikipedia/Wikidata
Piperidine
C1CCNCC1
Melting temperature
-7
[oC]
Wikipedia/Wikidata
Piperidine
C1CCNCC1
Absolute molar magnetic susceptibility
64.2
[10^-6 cm3/mol]
Wikipedia/Wikidata
Piperidine
C1CCNCC1
Density
0.862
[g/cm3]
Wikipedia/Wikidata
Piperidine
C1CCNCC1
Boiling temperature
106
[oC]
Wikipedia/Wikidata
Phenothiazine
c1ccc2c(c1)Nc3ccccc3S2
Melting temperature
185
[oC]
Wikipedia/Wikidata
Phenothiazine
c1ccc2c(c1)Nc3ccccc3S2
Absolute molar magnetic susceptibility
114.8
[10^-6 cm3/mol]
Wikipedia/Wikidata
Phenothiazine
c1ccc2c(c1)Nc3ccccc3S2
Boiling temperature
371
[oC]
Wikipedia/Wikidata
TNT
Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Melting temperature
80.35
[oC]
Wikipedia/Wikidata
TNT
Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Density
1.654
[g/cm3]
Wikipedia/Wikidata
TNT
Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Boiling temperature
240
[oC]
Wikipedia/Wikidata
Toluene
Cc1ccccc1
Viscosity
0.59
[mPas]
Wikipedia/Wikidata
Toluene
Cc1ccccc1
Refractive index
1.497
[-]
Wikipedia/Wikidata
Toluene
Cc1ccccc1
Melting temperature
-95
[oC]
Wikipedia/Wikidata
Toluene
Cc1ccccc1
Absolute molar magnetic susceptibility
66.11
[10^-6 cm3/mol]
Wikipedia/Wikidata
Toluene
Cc1ccccc1
Dipole Moment
0.36
[debye]
Wikipedia/Wikidata
Toluene
Cc1ccccc1
Boiling temperature
111
[oC]
Wikipedia/Wikidata
Polytetrafluoroethylene
null
Thermal Conductivity
0.25
[W/m/K]
Wikipedia/Wikidata
Polytetrafluoroethylene
null
Melting temperature
327
[oC]
Wikipedia/Wikidata
Polytetrafluoroethylene
null
Density
2.2
[g/cm3]
Wikipedia/Wikidata
Testosterone
O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@H](O)CC[C@H]3[C@@H]1CC2)C)(C)CC4
Melting temperature
155
[oC]
Wikipedia/Wikidata
Urea
C(=O)(N)N
Absolute molar magnetic susceptibility
33.4
[10^-6 cm3/mol]
Wikipedia/Wikidata
Urea
C(=O)(N)N
Density
1.32
[g/cm3]
Wikipedia/Wikidata
Nitrous oxide
N#[N+][O-]
Vapor pressure
5,150
[kPa]
Wikipedia/Wikidata
Nitrous oxide
N#[N+][O-]
Refractive index
1.000516
[-]
Wikipedia/Wikidata
Nitrous oxide
N#[N+][O-]
Melting temperature
-90.86
[oC]
Wikipedia/Wikidata
Nitrous oxide
N#[N+][O-]
Absolute molar magnetic susceptibility
18.9
[10^-6 cm3/mol]
Wikipedia/Wikidata
End of preview. Expand in Data Studio

Source/split

Downloads last month
16
Size of downloaded dataset files:
1.25 MB
Size of the auto-converted Parquet files:
1.25 MB
Number of rows:
43,977