2,2,4-Trimethylpentane

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2,2,4-Trimethylpentane

General
Systematic name 2,2,4-Trimethylpentane
Other names Isooctane
Molecular formula (CH₃)₃CCH₂CH(CH₃)₂
SMILES CC(C)(C)CC(C)C
Molar mass 114.22 g/mol
Appearance colorless liquid
CAS number [540-84-1]
Properties
Density and phase 0.69 g/ml, liquid
Solubility in water Immiscible
Melting point −107.38 °C (165.77 K)
Boiling point 99.3 °C (372.4 K)
Thermodynamic data
Std enthalpy change
of formation, Δ_fH^o_liquid −259 kJ/mol
Std enthalpy change
of combustion, Δ_cH^o_liquid −5461 kJ/mol
Standard molar
entropy, S^o_liquid 328 J·K⁻¹·mol⁻¹
Hazards
MSDS External MSDS
EU classification Flammable (F)
Harmful (Xn)
Dangerous for
the environment (N)
NFPA 704
R-phrases R11, R38, R50/53,
R65, R67
S-phrases S2, S9, S16, S29, S33,
S60, S61, S62
Flash point 4.5 °C
Autoignition temperature 417 °C
Explosive limits 1.1–6.0%
RTECS number SA3320000
Supplementary data page
Structure and
properties n, ε_r, etc.
Thermodynamic
data Phase behaviour
Solid, liquid, gas
Spectral data UV, IR, NMR, MS
Related compounds
Related alkanes Heptane
Octane
Related compounds Hexadecane
Except where noted otherwise, data are given for
materials in their standard state (at 25 °C, 100 kPa)
[Chemical infoboxInfobox disclaimer and references]

2,2,4-Trimethylpentane, also known as isooctane, is an octane isomer whose importance derives from being the 100 point on the octane rating scale. Its molecular structure is:

It is one of the compounds in petrol or gasoline and has an enthalpy of combustion of -48kJ/g or -33kJ/cm³.

External links

[International Chemical Safety Card 0496]

For a full list of external links to MSDSs, spectroscopic data, commercial chemicals suppliers etc. for this compound, see [Chemical sources].

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2,2,4-Trimethylpentane

General
Systematic name	2,2,4-Trimethylpentane
Other names	Isooctane
Molecular formula	(CH₃)₃CCH₂CH(CH₃)₂
SMILES	CC(C)(C)CC(C)C
Molar mass	114.22 g/mol
Appearance	colorless liquid
CAS number	[540-84-1]
Properties
Density and phase	0.69 g/ml, liquid
Solubility in water	Immiscible
Melting point	−107.38 °C (165.77 K)
Boiling point	99.3 °C (372.4 K)
Thermodynamic data
Std enthalpy change of formation, Δ_fH^o_liquid	−259 kJ/mol
Std enthalpy change of combustion, Δ_cH^o_liquid	−5461 kJ/mol
Standard molar entropy, S^o_liquid	328 J·K⁻¹·mol⁻¹
Hazards
MSDS	External MSDS
EU classification	Flammable (F) Harmful (Xn) Dangerous for the environment (N)
NFPA 704
R-phrases	R11, R38, R50/53, R65, R67
S-phrases	S2, S9, S16, S29, S33, S60, S61, S62
Flash point	4.5 °C
Autoignition temperature	417 °C
Explosive limits	1.1–6.0%
RTECS number	SA3320000
Supplementary data page
Structure and properties	n, ε_r, etc.
Thermodynamic data	Phase behaviour Solid, liquid, gas
Spectral data	UV, IR, NMR, MS
Related compounds
Related alkanes	Heptane Octane
Related compounds	Hexadecane
Except where noted otherwise, data are given for materials in their standard state (at 25 °C, 100 kPa) [Chemical infoboxInfobox disclaimer and references]