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3D structure
\[SpanFromLeft] \[SpanFromLeft]
Assuming "octane" is a chemical compound | Use as a movie or a music album or
a word instead
Input interpretation:
ChemicalData["Octane"]
octane

Chemical names and formulas:

Less

formula CSubscript[H, 3]Subscript[(CSubscript[H, 2]), 6]CSubscript[H, 3]

compound formula
Subscript[C, 8]Subscript[H, 18]
name
octane
alternate names N-octane | oktan | oktanen | ottani
mass fractions C (carbon) 84.1% | H (hydrogen) 15.9%

Lewis structure:

Start over

Draw the Lewis structure of octane. Start by drawing the overall structu
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Count the total valence electrons of the carbon (Subscript[n, C,val]==4) and hyd
rogen (Subscript[n, H,val]==1) atoms:
8 Subscript[n, C,val]+18 Subscript[n, H,val]==50
Calculate the number of electrons needed to completely fill the valence shells f
or carbon (Subscript[n, C,full]==8) and hydrogen (Subscript[n, H,full]==2):
8 Subscript[n, C,full]+18 Subscript[n, H,full]==100
Subtracting these two numbers shows that 100-50==50 bonding electrons are needed
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There are 25 bonds and hence 50 bonding electrons in the diagram. Lastly, fill
in the remaining unbonded electrons on each atom. In total, there remain 50-50==
0 electrons left to draw and the diagram is complete:
Answer: \[SpanFromLeft]
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Basic properties:
molecular weight
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phase liquid (at STP)
melting point -57\[ThickSpace]C
boiling point 126\[ThickSpace]C
density 0.703\[ThickSpace]g/(cm)^3
solubility
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Less

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molar heat capacity Subscript[c, p]
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\[SpanFromLeft]
specific heat of vaporization 0.3631\[ThickSpace]kJ/g \[SpanFromLeft]
molar heat of combustion
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specific heat of combustion
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molar heat of fusion
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specific heat of fusion 0.1815\[ThickSpace]kJ/g \[SpanFromLeft]
thermal conductivity
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\[SpanFromLeft]
critical temperature
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\[SpanFromLeft]
critical pressure
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\[SpanFromLeft]
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Hydrophobicity and permeability properties:
experimental LogP hydrophobicity
predicted LogP hydrophobicity 4.73
experimental LogS
-5.24
predicted LogS -4.53

5.18

Basic drug properties: Less

approval status experimental | small molecule

Chemical identifiers:

Less

CAS number
111-65-9
Beilstein number
1696875
PubChem CID number
356
PubChem SID number
24857891
SMILES identifier
CCCCCCCC
InChI identifier
1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
RTECS number
RG8400000
MDL number
MFCD00009556

NFPA label:

Hide table

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NFPA health rating

NFPA fire rating
3
NFPA reactivity rating 0

Safety properties:

Less

flash point
autoignition point
lower explosive limit
upper explosive limit
DOT hazard class
DOT numbers
1262

15.56\[ThickSpace]C
210\[ThickSpace]C
0.8% (concentration in air)
6.5% (concentration in air)
3

Toxicity properties:

Less

short-term exposure limit

1800\[ThickSpace]mg/(m)^3
long-term exposure limit
1450\[ThickSpace]mg/(m)^3 (over 8 hours)
RTECS classes other
threshold limit value 300\[ThickSpace]ppmv

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