Input interpretation
1-butanol
Chemical names and formulas
formula | CH_3(CH_2)_3OH Hill formula | C_4H_10O name | 1-butanol IUPAC name | butan-1-ol alternate names | 1-hydroxybutane | butan-1-ol | butanol | butyl alcohol | hemostyp | N-butanol | N-butyl alcohol mass fractions | C (carbon) 64.8% | H (hydrogen) 13.6% | O (oxygen) 21.6%
Lewis structure
Draw the Lewis structure of 1-butanol. Start by drawing the overall structure of the molecule: Count the total valence electrons of the carbon (n_C, val = 4), hydrogen (n_H, val = 1), and oxygen (n_O, val = 6) atoms: 4 n_C, val + 10 n_H, val + n_O, val = 32 Calculate the number of electrons needed to completely fill the valence shells for carbon (n_C, full = 8), hydrogen (n_H, full = 2), and oxygen (n_O, full = 8): 4 n_C, full + 10 n_H, full + n_O, full = 60 Subtracting these two numbers shows that 60 - 32 = 28 bonding electrons are needed. Each bond has two electrons, so the above diagram has all the necessary bonds. There are 14 bonds and hence 28 bonding electrons in the diagram. Lastly, fill in the remaining unbonded electrons on each atom. In total, there remain 32 - 28 = 4 electrons left to draw: Answer: | |
3D structure
3D structure
Basic properties
molar mass | 74.12 g/mol phase | liquid (at STP) melting point | -90 °C boiling point | 117 °C density | 0.81 g/cm^3 dielectric constant | 17.51
Hydrophobicity and permeability properties
experimental LogP hydrophobicity | 0.88 predicted LogP hydrophobicity | 0.84 predicted LogS | 0.33
Basic drug properties
approval status | experimental | small molecule
Liquid properties (at STP)
density | 0.81 g/cm^3 vapor pressure | 7.24 mmHg (at 25 °C) dynamic viscosity | 0.002544 Pa s (at 25 °C) surface tension | 0.02628 N/m sound speed | 4529 km/h (at 20 °C (degrees Celsius)) refractive index | 1.399
Units
Thermodynamic properties
specific heat of formation Δ_fH° | gas | -3.709 kJ/g molar heat of formation Δ_fH° | gas | -274.9 kJ/mol molar heat of vaporization | 46.4 kJ/mol | specific heat of vaporization | 0.626 kJ/g | molar heat of combustion | 2672 kJ/mol | specific heat of combustion | 36.05 kJ/g | molar heat of fusion | 9.37 kJ/mol | specific heat of fusion | 0.1264 kJ/g | critical temperature | 563 K | critical pressure | 4.42 MPa | (at STP)
Chemical identifiers
CAS number | 71-36-3 Beilstein number | 969148 PubChem CID number | 263 PubChem SID number | 24849460 SMILES identifier | CCCCO InChI identifier | InChI=1/C4H10O/c1-2-3-4-5/h5H, 2-4H2, 1H3 InChI key | LRHPLDYGYMQRHN-UHFFFAOYAS RTECS number | EO1400000 MDL number | MFCD00002964
NFPA label
NFPA label
NFPA health rating | 1 NFPA fire rating | 3 NFPA reactivity rating | 0
Safety properties
flash point | 35 °C autoignition point | 340 °C lower explosive limit | 1.4% (concentration in air) upper explosive limit | 11.3% (concentration in air)
DOT hazard class | 3 DOT numbers | 1120
Toxicity properties
odor | alcoholic odor threshold | 0.83 ppm lethal dosage | 790 mg/kg (oral dose for rats) short-term exposure limit | 150 mg/m^3 threshold limit value | 20 ppmv
probable lethal dose for man | 600 mL (milliliters) long-term exposure limit | 150 mg/m^3 (over 8 hours) RTECS classes | mutagen | reproductive effector | human data | primary irritant