Acetonitrile (data page)

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This page provides supplementary chemical data on acetonitrile.

1 Material Safety Data Sheet
2 Structure and properties
3 Thermodynamic properties
4 Vapor pressure of liquid
5 Distillation data
6 Spectral data
7 References

[edit] 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 such as SIRI, and follow its directions. MSDS is available at Fisher Scientific.

[edit] Structure and properties

Structure and properties
Index of refraction, n_D	1.3460 at 16.5°C
Abbe number	?
Dielectric constant, ε_r	37.5 ε₀ at 20 °C
Bond strength	?
Bond length	?
Bond angle	?
Magnetic susceptibility	?
Viscosity^[1]	0.441 mP·s at 0°C 0.343 mP·s at 25°C
Surface tension^[1]	29.29 dyn/cm

[edit] Thermodynamic properties

Phase behavior
Triple point	229.32 K (–43.83 °C), ? Pa
Critical point	545 K (272 °C), 4.87 MPa
Std enthalpy change of fusion, Δ_fusH^o	8.167 kJ/mol (crystal I → liq)
Std entropy change of fusion, Δ_fusS^o	35.61 J/(mol·K) (crystal I → liq)
Std enthalpy change of vaporization, Δ_vapH^o	33.225 kJ/mol at 25°C 29.75 at 81.6°C (BP)
Std entropy change of vaporization, Δ_vapS^o	111.44 J/(mol·K) at 25°C
Solid properties
Std enthalpy change of formation, Δ_fH^o_solid	? kJ/mol at 25°C
Standard molar entropy, S^o_solid	? J/(mol K)
Heat capacity, c_p	? J/(mol K)
Std enthalpy change of state transition, Δ_trsH^o	0.8979 kJ/mol at –56.2°C (crystal II → crystal I)
Std entropy change of state transition, Δ_trsS^o	4.14 J/(mol·K) at –56.2° (crystal II → crystal I)
Liquid properties
Std enthalpy change of formation, Δ_fH^o_liquid	–40.56 kJ/mol
Standard molar entropy, S^o_liquid	149.62 J/(mol K)
Enthalpy of combustion, Δ_cH^o	–1256.33 kJ/mol
Heat capacity, c_p	91.7 J/(mol K) at 25°C
Gas properties
Std enthalpy change of formation, Δ_fH^o_gas	–74.04 kJ/mol
Standard molar entropy, S^o_gas	? J/(mol K)
Heat capacity, c_p	? J/(mol K)

[edit] 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 obtained from CHERIC

log₁₀ of Acetonitrile vapor pressure. Uses formula $\scriptstyle \log_e P_{mmHg} =$ $\scriptstyle \log_e (\frac {760} {101.325}) - 3.881710 \log_e(T+273.15) - \frac {4999.618} {T+273.15} + 41.05901 + 3.515956 \times 10^{-06} (T+273.15)^2$ obtained from CHERIC^[1]

[edit] Distillation data

BP Temp. °C	% by mole acetonitrile
Vapor-liquid Equilibrium for Acetonitrile/Water^[2] P = 760 mmHg
BP Temp. °C	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

BP Temp. °C	% by mole methanol
Vapor-liquid Equilibrium for Acetonitrile/Methanol^[2] P = 760 mmHg
BP Temp. °C	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

BP Temp. °C	% by mole benzene
Vapor-liquid Equilibrium for Acetonitrile/Benzene^[2] P = 760 mmHg
BP Temp. °C	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

BP Temp. °C	% by mole toluene
Vapor-liquid Equilibrium for Acetonitrile/Toluene^[2] P = 760 mmHg
BP Temp. °C	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

[edit] Spectral data

UV-Vis

λ_max

? nm

Extinction coefficient, ε

Major absorption bands^[3]

Wave number	transmittance
(liquid film)
3675 cm⁻¹	79%
3544 cm⁻¹	81%
3202 cm⁻¹	77%
3164 cm⁻¹	60%
3003 cm⁻¹	52%
2944 cm⁻¹	52%
2629 cm⁻¹	81%
2410 cm⁻¹	81%
2293 cm⁻¹	44%
2254 cm⁻¹	4%
1445 cm⁻¹	30%
1378 cm⁻¹	25%
1181 cm⁻¹	84%
1040 cm⁻¹	43%
918 cm⁻¹	47%
750 cm⁻¹	70%

NMR

Proton NMR

Carbon-13 NMR

Other NMR data

Masses of
main fragments

[edit] References

^ ^a ^b ^c Pure Component Properties (Queriable database). Chemical Engineering Research Information Center. Retrieved on 15 May 2007.
^ ^a ^b ^c ^d Binary Vapor-Liquid Equilibrium Data (Queriable database). Chemical Engineering Research Information Center. Retrieved on 15 May 2007.
^ [http://www.aist.go.jp/RIODB/SDBS/cgi-bin/cre_index.cgi Spectral Database for Organic Compounds] (Queriable database). Advanced Industrial Science and Technology. Retrieved on 7 June 2007.