Acetonitrile

Properties, data and information sources.

Contents

Acetonitrile is an organic chemical compound from the nitrile group.

Names and Identifiers

Name
Acetonitrile

Formula
C₂H₃N
CH3CN

Molar mass
41.053 (g/mol)

CAS registry number
75-05-8

EC number EINECS
200-835-2

InChI Key
WEVYAHXRMPXWCK-UHFFFAOYSA-N

Systematic name
Ethanenitrile

Other names, synonyms
Cyanomethane; Ethyl nitrile; Methanecarbonitrile; Methyl cyanide

Abbreviation
ACN; MeCN

Chemical formulas

Molecular formula and structural formula of Acetonitrile:

C₂H₃N or CH3CN

M_r = 41.053 g/mol

Ethanenitrile
SMILES: CC#N

Data and Properties

In its pure state, acetonitrile is a colorless liquid with a slightly ethereal, sweet smell. The chemical forms an azeotropic mixture with water with a boiling point of 76.5 °C, consisting of 83.7 wt.% acetonitrile to 16.3 wt.% water. The hydration enthalpy at 25 °C is -34.9 kJ/mol.

The molecular N≡C−C framework is linear with a short C≡N distance of 116 pm.

solubility:
+ Soluble in water, alcohol, ether.
partition coefficient logPOW = -0.34 at 25 °C.

melting point
-45.7 °C

boiling point
81.65 °C

flash point
6 °C

ignition temperature
524 °C

density
0.7867 g cm^-3 at 20 °C
0.7707 g cm^-3 at 30 °C

pK_a value
pK_1a = 31.3 (in DMSO)

vapor pressure
98.64 hPa at 20 °C

149 hPa at 30 °C

viscosity
0.400 cP at 0 °C
0.369 cP at 25 °C
0.284 cP at 50 °C
0.234 cP at 75 °C

surface tension
29.04 dyn/cm at 20°C
28.66 dyn/cm at 25 °C
25.51 dyn/cm at 50 °C

refractive index
n_D = 1.3442 at 30 °C

standard enthalpy of formation
40.6 kJ/mol [l]
74.0 kJ/mol [g]

standard entropie
149.62 J/(mol K) at 25 °C [l]
243.4 J/(mol K) [g]

Gibbs free energy
86.5 kJ/mol at 25 °C [l]
91.9 kJ/mol [g]

enthalpy of vaporization
-1256 kJ/mol [l]

enthalpy of combustion
1247.2 kJ/mol at 25 °C [l]

entropie of combustion
8.16 kJ/mol at -45.7 °C

heat capacity
91.69 J/(mol K) [l]
52.2 J/(mol K) [g]

thermal conductivity
0.188 W/(m K) at 25 °C

critical points
T_c = 234.95 °C
p_c = 5.88 MPa
V_c = 173 cm³/mol

dipole moment
3.92519 D

ionization energy
12.20 eV [g]

permittivity
36.64 at 20 °C
(dielectric constant)

magnetic susceptibility χ
-27.8 × 10^-6 cm³ mol^-1

Spectroscopic data:

SPLASH (mass spectra)
splash10-0006-9000000000-44611647c11b54cc181f
splash10-0006-9000000000-bf970518821dd2c06001

MoNA Mass Bank of North America (mass spectrum)
WEVYAHXRMPXWCK-UHFFFAOYSA-N

SpectraBase (NMR, IR, FTIR, Raman, UV-Vis, MS ... spectra)
V9rsRMiIN7

NIST IR-Spektrum
Acetonitrile

Human Metabolome Database (GC-MS, LC-MS/MS spectra, NMR)
HMDB0061869

Calculated NMR spectrum (Predict Spectra via NMRDB)
¹H NMR Spektrum, ¹³C NMR Spektrum.

Percentage and isotopic composition:

Mass-related elemental composition and isotope proportions of the compound Acetonitrile - C₂H₃N - calculated based on molecular mass.

Symbol
Element ENumber x
of atoms E_xData of the element
and isotopes *Percentages
of isotopesPercentage of
E_x in formula massC
Carbon2 A_r = 12.011 u
ΣA_r = 24.022 u
¹²C: 12 u [98,94 %]
¹⁴C: 14.00324 u [<< 1 %]
¹³C: 13.00335 u [1,06 %]
¹²C: 57.89435 %
¹⁴C: trace
¹³C: 0.62025 %
58.5146 %H
Hydrogen3 A_r = 1.008 u
ΣA_r = 3.024 u
³H: 3.01605 u [<< 1 %]
¹H: 1.00783 u [99,99 %]
²H: 2.0141 u [0,01 %]
³H: trace
¹H: 7.36535 %
²H: 0.00074 %
7.3661 %N
Nitrogen1ΣA_r = 14.007 u
¹⁴N: 14.00307 u [99,6205 %]
¹⁵N: 15.00011 u [0,3795 %]
¹⁴N: 33.98983 %
¹⁵N: 0.12948 %
34.1193 %

*) The third column lists the atomic masses or isotope masses of the elements involved and - in square brackets - the natural isotope composition.

More calculated data

The molar mass is M = 41.053 grams per mole.

The amount of substance in one kilogram of the substance is n = 24.359 mol.

The amount of substance in one gram of the substance is n = 0.024 mol.

Monoisotopic mass: 41.026549100851 Da - related to ¹²C₂¹H₃¹⁴N.

Production

Acetonitrile is a byproduct of the production of acrylonitrile; other methods have no industrial significance.

Hazard warnings according to GHS

(General information without guarantee of accuracy and completeness! The information does not replace the chemical safety data sheet or a risk assessment, but rather provides a general overview of the risk posed by the hazardous substance.

Signal word: Danger

GHS hazard statements (H phrases):

H225
Highly flammable liquid and vapour

H302
Harmful if swallowed

H312
Harmful in contact with skin

H319
Causes serious eye irritation

H332
Harmful if inhaled

Acetonitrile forms highly flammable vapor-air mixtures with an explosion range between 3.0 and 17 vol.%. Liquid acetonitrile attacks some types of plastics, rubber and coatings.

Labeling in the EU: See ECHA Substance Infocard 100.000.760.

For toxicology and occupational safety when handling Acetonitrile as well as measures to be taken in case of danger, see: Hazardous Substances Information System GESTIS, ZVG-Nr. 013660.

International Chemical Safety Card ICSC (SDS, MSDS): See ICSC: 0088.

External Sources

PubChem:ID 6342ChemSpider:ID 6102UNII of the FDA (USA):Unique Ingredient Identifier Z072SB282NEPA CompTox Chemicals Dashboard:DTXSID7020009Other CAS RN:54841-72-4 (also used, outdated or deleted registration numbers)

Manufacturers and Sources of Supply

The table below lists producers and suppliers of Acetonitrile as a commercial chemical for laboratories, research, industry and production with the corresponding contact details.

Literature Sources

[0] - Specialist and research articles in scientific journals via PubMed: Acetonitrile.

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Last update: 2024-09-27

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