Ethylbenzene

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Ethylbenzene are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Ethylbenzene?

The molecule Ethylbenzene presents a molecular formula of C8H10 and its IUPAC name is ethylbenzene.

Ethylbenzene is an organic compound with the chemical formula C6H5C2H5. It is a colorless liquid with a sweet, gasoline-like odor. It is a component of gasoline and is produced by the catalytic dehydrogenation of ethylbenzene. Ethylbenzene is used as a solvent and as a feedstock for the production of styrene, which is used in the manufacture of plastics, rubber, and resins..

Ethylbenzene is produced by the catalytic dehydrogenation of ethylbenzene. The reaction is conducted at temperatures of 400-600°C and pressures of 1-10 atmospheres. Ethylbenzene is a colorless liquid with a sweet, gasoline-like odor. It is a component of gasoline and is used as a solvent and as a feedstock for the production of styrene..

Styrene is used in the manufacture of plastics, rubber, and resins. It is a colorless liquid with a sweet, gasoline-like odor. It is a component of gasoline and is used as a solvent and as a feedstock for the production of styrene..

3D structure

Cartesian coordinates

Geometry of Ethylbenzene in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Ethylbenzene YNQLUTRBYVCPMQ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Ethylbenzene

 

Molecule descriptors

 
IUPAC nameethylbenzene
InChI codeInChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)
InChI KeyYNQLUTRBYVCPMQ-UHFFFAOYSA-N
SMILESc1(CC)ccccc1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:

Physico-Chemical properties

IUPAC nameethylbenzene
Molecular formulaC8H10
Molecular weight106.165
Melting point (ºC)-95
Boiling point (ºC)136
Density (g/cm3)0.867
Molar refractivity36.22
LogP2.2
Topological polar surface area29.1

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.