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Acetonitrile (data page)

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Chemical data page

This page provides supplementary chemical data on acetonitrile.

Material Safety Data Sheet

The handling of this chemical may incur notable safety precautions. It is highly recommend that you seek the Material Safety Datasheet (MSDS) for this chemical from a reliable source and follow its directions.

Structure and properties

Structure and properties
Index of refraction, nD 1.344 at 20.0 °C
Abbe number ?
Dielectric constant, εr 36.64 ε0 at 20 °C
Dipole Moment, 3.84 D
Bond strength ?
Bond length ?
Bond angle ?
Magnetic susceptibility ?
Viscosity 0.441 mPa·s at 0 °C
0.343 mPa·s at 25 °C
Surface tension 29.29 dyn/cm

Thermodynamic properties

Phase behavior
Triple point 229.32 K (−43.83 °C), 167 Pa
Critical point 545 K (272 °C), 4.87 MPa
Std enthalpy change
of fusion, ΔfusH 		8.167 kJ/mol (crystal I → liq)
Std entropy change
of fusion, ΔfusS 		35.61 J/(mol·K) (crystal I → liq)
Std enthalpy change
of vaporization, ΔvapH 		33.225 kJ/mol at 25 °C
29.75 at 81.6 °C (BP)
Std entropy change
of vaporization, ΔvapS 		111.44 J/(mol·K) at 25 °C
Solid properties
Std enthalpy change
of formation, ΔfHsolid 		? kJ/mol at 25 °C
Standard molar entropy,
Ssolid 		? J/(mol K)
Heat capacity, cp 92.36 J/(mol K)at 298.15 K
Std enthalpy change
of state transition, ΔtrsH 		0.8979 kJ/mol at −56.2 °C
(crystal II → crystal I)
Std entropy change
of state transition, ΔtrsS 		4.14 J/(mol·K) at −56.2 °C
(crystal II → crystal I)
Liquid properties
Std enthalpy change
of formation, ΔfHliquid 		−40.56 kJ/mol
Standard molar entropy,
Sliquid 		149.62 J/(mol K)
Enthalpy of combustion, ΔcH −1256.33 kJ/mol
Heat capacity, cp 91.7 J/(mol K) at 25 °C
Gas properties
Std enthalpy change
of formation, ΔfHgas 		−74.04 kJ/mol
Standard molar entropy,
Sgas 		? J/(mol K)
Heat capacity, cp ? J/(mol K)

Vapor pressure of liquid

P in mm Hg 1 10 40 100 400 760
T in °C −47.0(s) −16.3 7.7 27.0 62.5 81.8

Table data obtained from CRC Handbook of Chemistry and Physics, 44th ed. The "(s)" notation indicates temperature of solid/vapor equilibrium. Otherwise the data is temperature of liquid/vapor equilibrium.

log10 of Acetonitrile vapor pressure. Uses formula log e ⁡ P m m H g = {\displaystyle \scriptstyle \log _{e}P_{mmHg}=} log e ⁡ ( 760 101.325 ) − 3.881710 log e ⁡ ( T + 273.15 ) − 4999.618 T + 273.15 + 41.05901 + 3.515956 × 10 − 06 ( T + 273.15 ) 2 {\displaystyle \scriptstyle \log _{e}({\frac {760}{101.325}})-3.881710\log _{e}(T+273.15)-{\frac {4999.618}{T+273.15}}+41.05901+3.515956\times 10^{-06}(T+273.15)^{2}} obtained from CHERIC

Distillation data

Vapor-liquid Equilibrium for Acetonitrile/Water
P = 760 mmHg
BP
Temp.
°C 		% by mole acetonitrile
liquid vapor
86.5 2.9 26.3
81.1 9.3 50.5
80.0 14.2 55.9
78.6 25.4 61.7
77.4 40.2 65.5
76.7 50.7 66.4
76.6 52.7 67.3
76.0 71.8 72.8
76.6 83.9 78.0
76.8 85.6 76.1
80.4 98.6 94.5
   
Vapor-liquid Equilibrium for Acetonitrile/Methanol
P = 760 mmHg
BP
Temp.
°C 		% by mole methanol
liquid vapor
79.20 2.5 9.5
77.95 4.0 13.5
76.77 5.5 17.5
75.12 9.7 26.5
73.12 14.0 33.0
72.07 17.0 37.5
70.96 20.0 420
68.85 24.7 45.5
68.39 28.9 50.5
66.00 41.5 59.5
65.35 47.0 62.5
64.75 54.5 65.5
64.34 63.0 71.5
64.03 69.0 74.5
63.80 74.5 78.9
63.77 82.5 82.5
63.76 86.0 86.0
63.87 90.0 88.0
64.05 93.0 91.5
64.18 95.0 93.0
64.40 97.0 95.5
   
Vapor-liquid Equilibrium for Acetonitrile/Benzene
P = 760 mmHg
BP
Temp.
°C 		% by mole benzene
liquid vapor
80.6 2.0 4.8
80.4 2.7 6.2
79.0 5.6 12.5
78.5 6.5 14.7
78.0 7.7 16.5
76.0 17.6 29.3
74.9 24.2 35.5
74.4 29.9 39.3
73.8 37.1 43.8
73.7 38.0 44.9
73.4 44.0 48.5
73.2 51.3 51.9
73.0 52.94 52.94
73.2 58.1 54.5
73.4 66.5 60.0
73.8 71.3 62.6
74.0 76.7 65.7
74.4 79.0 68.0
76.3 92.0 80.1
   
Vapor-liquid Equilibrium for Acetonitrile/Toluene
P = 760 mmHg
BP
Temp.
°C 		% by mole toluene
liquid vapor
81.5 3.3 5.1
81.4 6.9 8.1
81.1 12.18 12.18
81.3 18.2 15.4
81.4 22.1 17.2
81.8 28.4 19.5
82.7 37.5 23.0
84.4 53.3 28.4
85.6 60.5 31.5
91.1 78.5 41.7
93.4 84.0 47.3
95.6 87.6 52.6
101.2 92.9 66.5
103.6 95.6 73.8
106.7 97.7 83.6
107.5 98.2 85.4

Spectral data

UV-Vis
λmax ? nm
Extinction coefficient, ε ?
IR
Major absorption bands
(liquid film)
Wave number transmittance
3675 cm 79%
3544 cm 81%
3202 cm 77%
3164 cm 60%
3003 cm 52%
2944 cm 52%
2629 cm 81%
2410 cm 81%
2293 cm 44%
2254 cm 4%
1445 cm 30%
1378 cm 25%
1181 cm 84%
1040 cm 43%
918 cm 47%
750 cm 70%
NMR
Proton NMR  
Carbon-13 NMR  
Other NMR data  
MS
Masses of
main fragments 		 

References

  1. ^ "Sigma Aldrich Solvent Center". Retrieved 22 May 2014.
  2. ^ "Pure Component Properties" (Queriable database). Chemical Engineering Research Information Center. Archived from the original on 3 June 2007. Retrieved 15 May 2007.
  3. Vapor Pressures of Acetonitrile Determined by Comparative Ebulliometry, Michael B. Ewing* and Jesus C. Sanchez Ochoa, Journal of Chemical & Engineering Data 2004 49 (3), 486-491
  4. ^ "Binary Vapor-Liquid Equilibrium Data" (Queriable database). Chemical Engineering Research Information Center. Retrieved 15 May 2007.
  5. "Spectral Database for Organic Compounds". Advanced Industrial Science and Technology. Archived from the original (Queriable database) on 5 May 2006. Retrieved 7 June 2007.
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