Properties of Substances, Chemicals

For more than 2500 substances in the gaseous, liquid or solid state
are thermochemical, spectroscopic, and other chemical and physical properties available.

Mainly spectroscopic and thermochemical properties are evaluated by scientists.
The data is self consistent and most results are published in international journals, too.

Available properties were delivered by email, free of charge for academic usage without commercial background, after request to info "at" thermodata.de

For comparison, experimental and/or calculated data available in literature are given, too.

Identification of substances through:

- CAS number
- Chemical Formula
- 3-dimensional chemical structure
- Names (IUPAC-Standard- and Trivialnames)

The following evaluated values are available:

- UV-, VIS, IR-, Raman- and NMR-spectra
- Vibration frequencies
- Rotational constants A, B, C
- Moments of Inertia I
- Dipolmoments
- Polarizability

- Standard enthalpy of formation at 0 K, and at 298 K,
- Entropy
- Heat capacity at constant pressure and constant volume
- temperature dependent calculations of:
- Enthalpies
- Entropies
- Heat capacities

Thermochemical properties will be provided in so called 7- and 9-term polynom NASA format for easy use in modelling and CFD programs, like Cantera (R), Chemkin (R), Cosilab(R), Homrea(R), CFX(R),Ansys(R), Fluent(R).

Examples of available data:

Elements: H,C, N, O, P, S, Se
Noble gases: He, Ne, Ar, Kr, Xe
Alkali metals: Li, Na, K, Rb,
Alkaline earth metals: Be, Mg, Ca, Sr, Ba
Halogens: F, Cl, Br, I
Metals: Al, Ga, In, Sn, Pb, Bi

Organic and inorganic compounds (gaseous, liquid, solid) like
Gases: H2, N2, O2, Air, CO, CO2, CH4, C2H6, C3H8, C4H10

Hydrocarbons:
- Aliphatic Hydrocarbons (Aliphates):
- Saturated (Alkane), unsaturated (Alkene and Alkine) acyclic Hydrocarbons:
  Alkanes: CH4, C2H6, C3H8, C4H10, C5H12, C6H14, C7H16, C8H18, C9H20, C10H22,
  C11H24, C12H26, C14H28, C15H30
  Alkenes: C2H4, C3H6, C4H8, C5H10, C6H12, C7H14, C8H16, C10H18
  Alkines: Acetylene C2H2, C3H4, C4H6, C5H8, C6H10,
- Cyclic Hydrocarbons: Cyclopropane, Cyclobutane, Cyclopentane, Cyclohexane
- Aromatic Hydrocarbons (Aromats): Benzene C6H6, Toluene C5H5-CH3 C7H8,
  Xylenes, Phenol
- Polyaromatic Hydrocarbons: C8H10, Naphthaline, Anthracene, Phenanthrene, Pyrene

- Oxygen- and Hydroxy compounds:
  Alcohols (Alkanols): Methanol CH3OH, Ethanol C2H5OH, Propanol
  C3H7OH,Isopropanol,Phenol,..
  Alkenols, Alkinols
  Aldehyds, Alkanals: Methanal, Formaldehyde, C6H5CHO,
  Ester, Carbonacidester: Methylbutanoate
  Ether , Alkoxyalkans: C2H5-O-C2H5 , Tetrahydrofuran
  Ketons, Alkanons: Aceton, Propanon
  Carbon acids: Formic Acid, Acetic Acid, Oxalic Acid, Oleic Acid,

- Heterocycles: Ethylenoxide, Furan, Oxols, Pyrrol, Azol

- Nitrogen compounds:
  Amines: Methylamin
  Amides

- Nitro compounds:
  NO2, NO3, HNO3,..
  Nitrils

- Sulfur compounds:
  Alkanthiols, Sulfides, Disulfids, Ester of sulphuric acids, Sulfons, Sulfoxides, Thio amides,
  Thio ester, Thio acids

- Phosphor compounds
- Metallorganic compounds
- Solvents:H2O, Water, Toluene, Hexane, Xylenes, Alcohols

- Organic and anorganic Acids:
  Acetic Acid, Hydrochloric Acid, Sulphuric Acid, Phosphoric Acid
- Reactive compounds: Methyl, Ethyl, Vinyl,CH3, C2H5, C5H9, C7H15, C8H7, C10H13,

Materials: corundum (Al2O3),

Metalloxides: Al2O3, MgO,
Ionic compounds, Salts
Carbide: SiC,
Ions: NO2-, OH+, OH-, NH4+, H3O+, CHO+

and a lot more.