Input interpretation
octane | cyclopentane, 1, 2, 4-trimethyl
Chemical names and formulas
| octane | cyclopentane, 1, 2, 4-trimethyl formula | CH_3(CH_2)_6CH_3 | C_8H_16 Hill formula | C_8H_18 | C_8H_16 name | octane | cyclopentane, 1, 2, 4-trimethyl IUPAC name | octane | 1, 2, 4-trimethylcyclopentane alternate names | N-octane | oktan | oktanen | ottani | cyclopentane, 1, 2, 4-trimethyl-, cis, trans | cyclopentane, 1, 2, 4-trimethyl-, trans, cis- mass fractions | C (carbon) 84.1% | H (hydrogen) 15.9% | C (carbon) 85.6% | H (hydrogen) 14.4%
Structure diagrams
| octane | cyclopentane, 1, 2, 4-trimethyl vertex count | 8 | 8 edge count | 7 | 8 Schultz index | 306 | 256 Wiener index | 84 | 59 Hosoya index | 34 | 34 Balaban index | 2.53 | 2.388
3D structure
3D structure
Basic properties
| octane | cyclopentane, 1, 2, 4-trimethyl molar mass | 114.23 g/mol | 112.22 g/mol phase | liquid (at STP) | liquid (at STP) melting point | -57 °C | boiling point | 126 °C | 112.8 °C density | 0.703 g/cm^3 | 0.7565 g/cm^3 solubility in water | insoluble | insoluble
Units
Hydrophobicity and permeability properties
| octane experimental LogP hydrophobicity | 5.18 predicted LogP hydrophobicity | 4.73 experimental LogS | -5.24 predicted LogS | -4.53
Liquid properties
| octane | cyclopentane, 1, 2, 4-trimethyl density | 0.703 g/cm^3 | 0.7565 g/cm^3 vapor pressure | 11 mmHg | dynamic viscosity | 5.08×10^-4 Pa s | refractive index | 1.398 | 1.4156
Units
Thermodynamic properties
| octane molar heat of vaporization | 41.48 kJ/mol (kilojoules per mole) specific heat of vaporization | 0.3631 kJ/g (kilojoules per gram) molar heat of combustion | 5474 kJ/mol (kilojoules per mole) molar heat of fusion | 20.73 kJ/mol (kilojoules per mole) critical temperature | 569 K (kelvins) critical pressure | 2.51 MPa (megapascals) compressibility factor | 0.259 (at critical conditions) acentric factor ω | 0.396 Antoine equation constants | 14.2368 | 3304.16 | -55.2278
Chemical identifiers
| octane | cyclopentane, 1, 2, 4-trimethyl CAS number | 111-65-9 | 2815-58-9 Beilstein number | 1696875 | 1900324 PubChem CID number | 356 | 17779 PubChem SID number | 24857891 | SMILES identifier | CCCCCCCC | CC1CC(C(C1)C)C InChI identifier | InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2, 1-2H3 | InChI=1/C8H16/c1-6-4-7(2)8(3)5-6/h6-8H, 4-5H2, 1-3H3 InChI key | TVMXDCGIABBOFY-UHFFFAOYAY | EU number | | 220-564-3 RTECS number | RG8400000 | MDL number | MFCD00009556 |
NFPA label
NFPA label
| octane NFPA health rating | 1 NFPA fire rating | 3 NFPA reactivity rating | 0
Safety properties
| octane flash point | 15.56 °C autoignition point | 210 °C lower explosive limit | 0.8% upper explosive limit | 6.5%