Chemical Properties of Butanenitrile (CAS 109-74-0)

InChI

InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3

InChI Key

KVNRLNFWIYMESJ-UHFFFAOYSA-N

Formula

C4H7N

SMILES

CCCC#N

Molecular Weight¹

69.11

CAS

109-74-0

Other Names

• 1-CYANOPROPANE
• 1-propanecarbonitrile
• BUTYRIC ACID NITRILE
• Butyronitrile
• Butyrylonitrile
• N-BUTYRONITRILE
• NSC 8412
• PROPYL CYANIDE
• Propylkyanid
• UN 2411
• butanonitrile
• n-Butanenitrile
• n-Butanitrile
• n-C3H7CN
• n-propyl cyanide

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_gas : Standard gas enthalpy of combustion (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3730		KDB
PAff	798.40	kJ/mol	NIST
BasG	767.70	kJ/mol	NIST
ΔcH°gas	-2568.70 ± 0.92	kJ/mol	NIST
ΔcH°liquid	-2579.00	kJ/mol	NIST
μ	3.80	debye	KDB
EA	0.02 ± 0.00	eV	NIST
ΔfG°	108.70	kJ/mol	KDB
ΔfH°gas	[31.20; 34.10]	kJ/mol
ΔfH°gas	34.10	kJ/mol	KDB
ΔfH°gas	31.20	kJ/mol	NIST
ΔfH°liquid	-5.80 ± 1.00	kJ/mol	NIST
ΔfusH°	7.62	kJ/mol	Joback Calculated Property
ΔvapH°	34.98	kJ/mol	Joback Calculated Property
IE	[11.20; 11.80]	eV
IE	11.20	eV	NIST
IE	11.80 ± 0.25	eV	NIST
IE	11.67 ± 0.05	eV	NIST
IE	11.74	eV	NIST
IE	11.74	eV	NIST
log10WS	-1.36		Crippen Calculated Property
logPoct/wat	1.310		Crippen Calculated Property
McVol	68.600	ml/mol	McGowan Calculated Property
NFPA Fire	3		KDB
NFPA Health	3		KDB
Pc	[3779.42; 3880.00]	kPa
Pc	3880.00	kPa	KDB
Pc	3880.00 ± 10.00	kPa	NIST
Pc	3790.00 ± 91.19	kPa	NIST
Pc	3779.42 ± 81.06	kPa	NIST
Pc	3779.42 ± 81.06	kPa	NIST
Pc	3789.55 ± 81.06	kPa	NIST
Pc	3799.69 ± 81.06	kPa	NIST
Inp	[619.00; 686.00]
Inp	638.86		NIST
Inp	639.74		NIST
Inp	640.72		NIST
Inp	641.67		NIST
Inp	642.74		NIST
Inp	643.90		NIST
Inp	645.19		NIST
Inp	646.43		NIST
Inp	647.77		NIST
Inp	649.23		NIST
Inp	635.94		NIST
Inp	635.87		NIST
Inp	635.97		NIST
Inp	636.14		NIST
Inp	636.54		NIST
Inp	636.93		NIST
Inp	637.50		NIST
Inp	638.14		NIST
Inp	Outlier 686.00		NIST
Inp	638.10		NIST
Inp	624.00		NIST
Inp	622.00		NIST
Inp	642.00		NIST
Inp	640.00		NIST
Inp	633.00		NIST
Inp	619.00		NIST
Inp	641.00		NIST
Inp	640.00		NIST
Inp	640.00		NIST
Inp	640.00		NIST
Inp	641.00		NIST
Inp	643.00		NIST
Inp	638.00		NIST
Inp	646.00		NIST
Inp	Outlier 680.00		NIST
Inp	642.00		NIST
Inp	642.00		NIST
Inp	641.00		NIST
Inp	643.00		NIST
Inp	638.86		NIST
Inp	643.90		NIST
Inp	635.94		NIST
Inp	636.93		NIST
Inp	624.00		NIST
Inp	619.00		NIST
Inp	Outlier 680.00		NIST
I	[1100.00; 1100.00]
I	1100.00		NIST
I	1100.00		NIST
Tboil	[390.55; 390.70]	K
Tboil	390.70	K	KDB
Tboil	390.55	K	Measure...
Tc	[582.10; 585.40]	K
Tc	585.40	K	KDB
Tc	585.40 ± 0.20	K	NIST
Tc	582.10 ± 2.00	K	NIST
Tc	582.25 ± 0.90	K	NIST
Tc	582.15 ± 0.90	K	NIST
Tfus	[160.00; 161.25]	K
Tfus	161.20	K	KDB
Tfus	161.25 ± 0.60	K	NIST
Tfus	161.15 ± 0.50	K	NIST
Tfus	Outlier 160.00 ± 2.00	K	NIST
Tfus	161.25 ± 0.50	K	NIST
Tfus	160.90 ± 0.50	K	NIST
Vc	0.285	m3/kmol	KDB
Zc	0.2275880		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[118.15; 152.98]	J/mol×K	[393.00; 585.13]
T(K) Ideal gas heat capacity (J/mol×K) 120 130 140 150 400 450 500 550
Cp,gas	118.15	J/mol×K	393.00	Joback Calculated Property
Cp,gas	124.57	J/mol×K	425.02	Joback Calculated Property
Cp,gas	130.74	J/mol×K	457.04	Joback Calculated Property
Cp,gas	136.66	J/mol×K	489.07	Joback Calculated Property
Cp,gas	142.33	J/mol×K	521.09	Joback Calculated Property
Cp,gas	147.77	J/mol×K	553.11	Joback Calculated Property
Cp,gas	152.98	J/mol×K	585.13	Joback Calculated Property
Cp,liquid	[134.20; 134.90]	J/mol×K	[298.15; 303.15]
Cp,liquid	134.20	J/mol×K	298.15	NIST
Cp,liquid	134.90	J/mol×K	303.15	NIST
η	[0.0005049; 0.0005463]	Pa×s	[298.15; 308.15]
η	0.0005463	Pa×s	298.15	Molecul...
η	0.0005255	Pa×s	303.15	Molecul...
η	0.0005049	Pa×s	308.15	Molecul...
ΔvapH	[33.68; 38.80]	kJ/mol	[366.50; 398.00]
ΔvapH	37.70	kJ/mol	366.50	NIST
ΔvapH	34.39	kJ/mol	390.40	KDB
ΔvapH	33.68	kJ/mol	390.80	NIST
ΔvapH	38.80	kJ/mol	398.00	NIST
ρl	[762.93; 792.00]	kg/m3	[293.00; 323.15]
T(K) Liquid Density (kg/m3) 765 770 775 780 785 790 300 310 320
ρl	792.00	kg/m3	293.00	KDB
ρl	790.86	kg/m3	293.15	Density...
ρl	786.25	kg/m3	298.15	Density...
ρl	786.27	kg/m3	298.15	Calorim...
ρl	781.63	kg/m3	303.15	Density...
ρl	776.99	kg/m3	308.15	Density...
ρl	772.32	kg/m3	313.15	Density...
ρl	767.64	kg/m3	318.15	Density...
ρl	762.93	kg/m3	323.15	Density...
γ	0.03	N/m	293.20	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[285.93; 416.60]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.49287e+01
Coefficient B			-3.66225e+03
Coefficient C			-3.57970e+01
Temperature range, min.			285.93
Temperature range, max.			416.60
T(K) Vapor pressure (kPa) 0 50 100 150 200 300 350 400
Pvap	1.33	kPa	285.93	Calculated Property
Pvap	2.98	kPa	300.45	Calculated Property
Pvap	6.11	kPa	314.97	Calculated Property
Pvap	11.69	kPa	329.49	Calculated Property
Pvap	21.04	kPa	344.01	Calculated Property
Pvap	35.90	kPa	358.52	Calculated Property
Pvap	58.52	kPa	373.04	Calculated Property
Pvap	91.61	kPa	387.56	Calculated Property
Pvap	138.42	kPa	402.08	Calculated Property
Pvap	202.65	kPa	416.60	Calculated Property
Pvap	[5.97e-07; 3625.96]	kPa	[161.25; 582.25]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.37325e+01
Coefficient B			-7.11602e+03
Coefficient C			-8.67200e+00
Coefficient D			5.60073e-06
Temperature range, min.			161.25
Temperature range, max.			582.25
T(K) Vapor pressure (kPa) 0 500 1000 1500 2000 2500 3000 3500 200 300 400 500
Pvap	5.97e-07	kPa	161.25	Calculated Property
Pvap	1.47e-03	kPa	208.03	Calculated Property
Pvap	0.15	kPa	254.81	Calculated Property
Pvap	3.12	kPa	301.58	Calculated Property
Pvap	25.17	kPa	348.36	Calculated Property
Pvap	115.13	kPa	395.14	Calculated Property
Pvap	365.56	kPa	441.92	Calculated Property
Pvap	910.54	kPa	488.69	Calculated Property
Pvap	1923.07	kPa	535.47	Calculated Property
Pvap	3625.96	kPa	582.25	Calculated Property

Similar Compounds

Find more compounds similar to Butanenitrile.

Mixtures

• Toluene + Butanenitrile
• Benzene + Butanenitrile
• 1-Octanol + Butanenitrile
• Butanenitrile + 1-Decanol
• 1-Undecanol + Butanenitrile
• Butanenitrile + Carbon Tetrachloride

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Molecular interaction studies and theoretical estimation of ultrasonic speeds using scaled particle theory in binary mixtures of toluene with homologous nitriles at different temperatures
• Density and Surface Tension of Binary Mixtures of 2,2,4-Trimethylpentane + n-Heptane, 2,2,4-Trimethylpentane + n-Octane, Ethyl Acetate + Benzene, and Butanenitrile + Benzene from (293.15 to 323.15) K
• Experimental (Solid + Liquid) and (Liquid + Liquid) Equilibria and Excess Molar Volume of Alkanol + Acetonitrile, Propanenitrile, and Butanenitrile Mixtures
• Measurements of Quaternary Liquid-Liquid Equilibrium for Water + Acetic Acid + Propionic Acid + Solvent (Butyronitrile, Benzyl Acetate, or Methyl Isobutyl Ketone) at 298.15 K
• Calorimetric Study of Nitrile Group-Solvent Interactions and Comparison with Dispersive Quasi-Chemical (DISQUAC) Predictions
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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