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
• Butyrylonitrile
• NSC 8412
• Propylkyanid
• UN 2411
• butanonitrile
• butyronitrile
• n-Butanenitrile
• n-Butanitrile
• n-Butyronitrile
• n-C3H7CN
• n-propyl cyanide
• 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_p : 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	[0.3325; 0.3730]
ω	0.3325		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
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°	[37.00; 40.50]	kJ/mol
ΔvapH°	39.41	kJ/mol	NIST
ΔvapH°	39.20 ± 0.10	kJ/mol	NIST
ΔvapH°	39.33 ± 0.08	kJ/mol	NIST
ΔvapH°	37.00	kJ/mol	NIST
ΔvapH°	37.00	kJ/mol	NIST
ΔvapH°	37.00	kJ/mol	NIST
ΔvapH°	40.50 ± 0.20	kJ/mol	NIST
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	-0.73		Relay (1.0) 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	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 9 Compiled value
Pc	3819.95	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
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	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
Inp	642.00		NIST
Inp	641.00		NIST
Inp	643.00		NIST
Ip	[1100.00; 1100.00]
Ip	1100.00		NIST
Ip	1100.00		NIST
Tboil	[387.00; 391.70]	K
Tboil	390.55	K	Measurements of Quaternary Liquid-Liquid Equilibrium for Water + Acetic Acid + Propionic Acid + Solvent (Butyronitrile, Benzyl Acetate, or Methyl Isobutyl Ketone) at 298.15 K
Tboil	390.70	K	KDB
Tboil	389.20	K	NIST
Tboil	391.20	K	NIST
Tboil	390.80	K	NIST
Tboil	391.10 ± 0.40	K	NIST
Tboil	389.00 ± 3.00	K	NIST
Tboil	390.60 ± 1.00	K	NIST
Tboil	390.70 ± 4.00	K	NIST
Tboil	390.70 ± 1.00	K	NIST
Tboil	390.70 ± 2.00	K	NIST
Tboil	391.10 ± 0.50	K	NIST
Tboil	Outlier 388.00 ± 10.00	K	NIST
Tboil	391.00 ± 6.00	K	NIST
Tboil	391.00 ± 3.00	K	NIST
Tboil	389.70 ± 4.00	K	NIST
Tboil	Outlier 387.00 ± 5.00	K	NIST
Tboil	391.00 ± 2.00	K	NIST
Tboil	390.45 ± 0.30	K	NIST
Tboil	391.10 ± 0.40	K	NIST
Tboil	390.80 ± 0.50	K	NIST
Tboil	390.80 ± 0.40	K	NIST
Tboil	390.40 ± 0.50	K	NIST
Tboil	391.70 ± 1.50	K	NIST
Tboil	391.00 ± 1.50	K	NIST
Tboil	391.00 ± 1.50	K	NIST
Tboil	389.80 ± 2.00	K	NIST
Tc	[582.10; 585.40]	K
Tc	585.40	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 9 Compiled value
Tc	585.40	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
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	161.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
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; 0.285]	m3/kmol
Vc	0.285	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Vc	0.285	m3/kmol	KDB
Zc	0.2275880		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
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	Molecular interaction studies and theoretical estimation of ultrasonic speeds using scaled particle theory in binary mixtures of toluene with homologous nitriles at different temperatures
η	0.0005255	Pa×s	303.15	Molecular interaction studies and theoretical estimation of ultrasonic speeds using scaled particle theory in binary mixtures of toluene with homologous nitriles at different temperatures
η	0.0005049	Pa×s	308.15	Molecular interaction studies and theoretical estimation of ultrasonic speeds using scaled particle theory in binary mixtures of toluene with homologous nitriles at different temperatures
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]
ρl	792.00	kg/m3	293.00	KDB
ρl	790.86	kg/m3	293.15	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
ρl	786.25	kg/m3	298.15	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
ρl	786.27	kg/m3	298.15	Calorimetric Study of Nitrile Group-Solvent Interactions and Comparison with Dispersive Quasi-Chemical (DISQUAC) Predictions
ρl	781.63	kg/m3	303.15	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
ρl	776.99	kg/m3	308.15	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
ρl	772.32	kg/m3	313.15	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
ρl	767.64	kg/m3	318.15	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
ρl	762.93	kg/m3	323.15	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
γ	0.03	N/m	293.20	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[91.71; 202.17]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.62520e+01
Coefficient B			3.18620e-01
Coefficient C			-1.62800e-04
Coefficient D			3.01000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	91.71	J/mol×K	273.00	Calculated Property
Cp,gas	109.93	J/mol×K	353.78	Calculated Property
Cp,gas	126.44	J/mol×K	434.56	Calculated Property
Cp,gas	141.33	J/mol×K	515.33	Calculated Property
Cp,gas	154.71	J/mol×K	596.11	Calculated Property
Cp,gas	166.67	J/mol×K	676.89	Calculated Property
Cp,gas	177.29	J/mol×K	757.67	Calculated Property
Cp,gas	186.69	J/mol×K	838.44	Calculated Property
Cp,gas	194.95	J/mol×K	919.22	Calculated Property
Cp,gas	202.17	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[285.93; 416.60]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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
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 Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			7.37325e+01
Coefficient B			-7.11602e+03
Coefficient C			-8.67200e+00
Coefficient D			5.60073e-06
Coefficient E			0.00000e+00
Temperature range, min.			161.25
Temperature range, max.			582.25
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
Pvap	[1.38; 13.41]	kPa	[332.96; 400.86]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.20978e+01
Coefficient B			-3.34354e+03
Coefficient C			-4.89640e+01
Reference			Meyer and Hotz, 1973
Comment			NIST log10(P/bar) coefficients: A=3.2540 ± 0.0004, B=1452.08 ± 0.80, C=-48.964 ± 0.028
Temperature range, min.			332.96
Temperature range, max.			400.86
Pvap	1.38	kPa	332.96	Calculated Property
Pvap	1.88	kPa	340.50	Calculated Property
Pvap	2.51	kPa	348.05	Calculated Property
Pvap	3.30	kPa	355.59	Calculated Property
Pvap	4.29	kPa	363.14	Calculated Property
Pvap	5.50	kPa	370.68	Calculated Property
Pvap	6.98	kPa	378.23	Calculated Property
Pvap	8.76	kPa	385.77	Calculated Property
Pvap	10.89	kPa	393.32	Calculated Property
Pvap	13.41	kPa	400.86	Calculated Property

Similar Compounds

Find more compounds similar to Butanenitrile.

Mixtures

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

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 9 ChEDL chemicals 1.5.2, from Marsh, K. N.; Young, C. L.; Morton, D. W.; Ambrose, D.; Tsonopoulos, C. Vapor-Liquid Critical Properties of Elements and Compounds. 9. Organic Compounds Containing Nitrogen. J. Chem. Eng. Data 2006, 51, 305-314.
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Improving the method of solution calorimetry for evaluation of the enthalpies of phase transitions and condensed state enthalpies of formation
• Molecular interaction studies and theoretical estimation of ultrasonic speeds using scaled particle theory in binary mixtures of toluene with homologous nitriles at different temperatures
• Examination of hydrogen-bonding interactions between dissolved solutes and alkylbenzene solvents based on Abraham model correlations derived from measured enthalpies of solvation
• Effect of halogen substitution on the enthalpies of solvation and hydrogen bonding of organic solutes in chlorobenzene and 1,2-dichlorobenzene derived using multi-parameter correlations
• Enthalpies of solution and enthalpies of solvation of organic solutes in ethylene glycol at 298.15 K: Prediction and analysis of intermolecular interaction contributions
• 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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