Chemical Properties of Hexanenitrile (CAS 628-73-9)

InChI

InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3

InChI Key

AILKHAQXUAOOFU-UHFFFAOYSA-N

Formula

C6H11N

SMILES

CCCCCC#N

Molecular Weight¹

97.16

CAS

628-73-9

Other Names

• 1-cyanopentane
• 1-pentanecarbonitrile
• N-Hexanoic acid nitrile
• NSC 1076
• Tricapronile
• capronitrile
• hexanonitrile
• n-Amyl cyanide
• n-Caproic nitrile
• n-Capronitrile
• n-Pentyl cyanide
• pentyl cyanide

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	[0.4743; 0.5240]
ω	0.4743		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ω	0.5240		KDB
PAff	[804.60; 806.00]	kJ/mol
PAff	804.60	kJ/mol	NIST
PAff	806.00	kJ/mol	NIST
μ	3.50	debye	KDB
ΔfG°	132.82	kJ/mol	Joback Calculated Property
ΔfH°gas	-1.98	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.80	kJ/mol	Joback Calculated Property
ΔvapH°	[47.70; 49.10]	kJ/mol
ΔvapH°	47.91	kJ/mol	NIST
ΔvapH°	47.91 ± 0.10	kJ/mol	NIST
ΔvapH°	47.90 ± 0.10	kJ/mol	NIST
ΔvapH°	49.10	kJ/mol	NIST
ΔvapH°	47.70 ± 0.10	kJ/mol	NIST
IE	11.29	eV	Relay (1.0) Calculated Property
log10WS	-2.12		Relay (1.0) Calculated Property
logPoct/wat	2.090		Crippen Calculated Property
McVol	96.780	ml/mol	McGowan Calculated Property
Pc	[2920.19; 3300.00]	kPa
Pc	3300.00	kPa	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 9 Compiled value
Pc	Outlier 2920.19	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	3300.00	kPa	KDB
Pc	3300.00 ± 10.00	kPa	NIST
Pc	3258.00 ± 81.06	kPa	NIST
Pc	3252.53 ± 81.06	kPa	NIST
Pc	3262.67 ± 81.06	kPa	NIST
Pc	3262.67 ± 81.06	kPa	NIST
Pc	3242.40 ± 81.06	kPa	NIST
Inp	[795.50; 884.00]
Inp	Outlier 795.50		NIST
Inp	851.00		NIST
Inp	843.00		NIST
Inp	822.00		NIST
Inp	829.00		NIST
Inp	874.60		NIST
Inp	871.00		NIST
Inp	884.00		NIST
Inp	884.00		NIST
Inp	881.00		NIST
Inp	846.00		NIST
Inp	843.00		NIST
Inp	844.00		NIST
Inp	845.00		NIST
Inp	847.00		NIST
Inp	850.00		NIST
Inp	843.00		NIST
Inp	845.00		NIST
Inp	850.00		NIST
Inp	879.00		NIST
Inp	884.00		NIST
Inp	880.00		NIST
Inp	822.00		NIST
Inp	840.00		NIST
Inp	880.00		NIST
Inp	874.60		NIST
Ip	[1303.00; 1315.00]
Ip	1303.00		NIST
Ip	1315.00		NIST
Ip	1303.00		NIST
Tboil	[412.00; 437.20]	K
Tboil	436.80	K	KDB
Tboil	435.70	K	NIST
Tboil	436.80	K	NIST
Tboil	433.00	K	NIST
Tboil	436.30 ± 0.60	K	NIST
Tboil	436.30 ± 0.40	K	NIST
Tboil	435.00 ± 3.00	K	NIST
Tboil	Outlier 412.00 ± 6.00	K	NIST
Tboil	435.70 ± 3.00	K	NIST
Tboil	432.70 ± 7.00	K	NIST
Tboil	434.00 ± 3.00	K	NIST
Tboil	436.00 ± 2.00	K	NIST
Tboil	436.47 ± 0.50	K	NIST
Tboil	437.20 ± 0.30	K	NIST
Tboil	434.70 ± 2.00	K	NIST
Tboil	437.10 ± 0.20	K	NIST
Tboil	432.70 ± 6.00	K	NIST
Tboil	428.63 ± 0.50	K	NIST
Tboil	428.63 ± 3.00	K	NIST
Tc	[621.75; 633.80]	K
Tc	633.80	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 9 Compiled value
Tc	622.05	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	633.80	K	KDB
Tc	633.80 ± 0.20	K	NIST
Tc	621.80 ± 2.50	K	NIST
Tc	622.05 ± 1.00	K	NIST
Tc	621.75 ± 1.00	K	NIST
Tfus	[184.15; 228.15]	K
Tfus	193.00	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	192.80	K	KDB
Tfus	184.15 ± 1.50	K	NIST
Tfus	192.84 ± 0.05	K	NIST
Tfus	193.75 ± 1.00	K	NIST
Tfus	Outlier 228.15	K	NIST
Vc	0.384	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[43.30; 44.60]	kJ/mol	[392.50; 406.50]
ΔvapH	44.60	kJ/mol	392.50	NIST
ΔvapH	43.30	kJ/mol	406.50	NIST
ρl	809.00	kg/m3	288.00	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[134.14; 305.35]	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			1.44340e+01
Coefficient B			5.08620e-01
Coefficient C			-2.71600e-04
Coefficient D			5.39000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	134.14	J/mol×K	273.00	Calculated Property
Cp,gas	162.77	J/mol×K	353.78	Calculated Property
Cp,gas	188.59	J/mol×K	434.56	Calculated Property
Cp,gas	211.79	J/mol×K	515.33	Calculated Property
Cp,gas	232.53	J/mol×K	596.11	Calculated Property
Cp,gas	250.99	J/mol×K	676.89	Calculated Property
Cp,gas	267.33	J/mol×K	757.67	Calculated Property
Cp,gas	281.72	J/mol×K	838.44	Calculated Property
Cp,gas	294.34	J/mol×K	919.22	Calculated Property
Cp,gas	305.35	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[322.90; 462.57]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.46757e+01
Coefficient B			-3.74571e+03
Coefficient C			-6.25660e+01
Temperature range, min.			322.90
Temperature range, max.			462.57
Pvap	1.33	kPa	322.90	Calculated Property
Pvap	3.00	kPa	338.42	Calculated Property
Pvap	6.17	kPa	353.94	Calculated Property
Pvap	11.83	kPa	369.46	Calculated Property
Pvap	21.28	kPa	384.98	Calculated Property
Pvap	36.28	kPa	400.49	Calculated Property
Pvap	59.03	kPa	416.01	Calculated Property
Pvap	92.19	kPa	431.53	Calculated Property
Pvap	138.88	kPa	447.05	Calculated Property
Pvap	202.66	kPa	462.57	Calculated Property
Pvap	[1.36e-05; 2881.59]	kPa	[192.85; 622.05]	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			3.96707e+01
Coefficient B			-6.37164e+03
Coefficient C			-3.39635e+00
Coefficient D			1.00064e-06
Coefficient E			0.00000e+00
Temperature range, min.			192.85
Temperature range, max.			622.05
Pvap	1.36e-05	kPa	192.85	Calculated Property
Pvap	4.60e-03	kPa	240.54	Calculated Property
Pvap	0.20	kPa	288.23	Calculated Property
Pvap	2.89	kPa	335.92	Calculated Property
Pvap	20.11	kPa	383.61	Calculated Property
Pvap	88.11	kPa	431.29	Calculated Property
Pvap	280.53	kPa	478.98	Calculated Property
Pvap	711.10	kPa	526.67	Calculated Property
Pvap	1524.52	kPa	574.36	Calculated Property
Pvap	2881.59	kPa	622.05	Calculated Property
Pvap	[12.84; 115.34]	kPa	[371.23; 441.66]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.42670e+01
Coefficient B			-3.57778e+03
Coefficient C			-6.58110e+01
Reference			Meyer and Hotz, 1973
Comment			NIST log10(P/bar) coefficients: A=4.1961 ± 0.0013, B=1553.81 ± 0.89, C=-65.811 ± 0.097
Temperature range, min.			371.23
Temperature range, max.			441.66
Pvap	12.84	kPa	371.23	Calculated Property
Pvap	17.21	kPa	379.06	Calculated Property
Pvap	22.73	kPa	386.88	Calculated Property
Pvap	29.63	kPa	394.71	Calculated Property
Pvap	38.16	kPa	402.53	Calculated Property
Pvap	48.57	kPa	410.36	Calculated Property
Pvap	61.17	kPa	418.18	Calculated Property
Pvap	76.27	kPa	426.01	Calculated Property
Pvap	94.20	kPa	433.83	Calculated Property
Pvap	115.34	kPa	441.66	Calculated Property
Pvap	[10.15; 101.11]	kPa	[365.13; 436.80]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.40646e+01
Coefficient B			-3.46013e+03
Coefficient C			-7.05880e+01
Reference			Dreisbach and Shrader, 1949
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			365.13
Temperature range, max.			436.80
Pvap	10.15	kPa	365.13	Calculated Property
Pvap	13.82	kPa	373.09	Calculated Property
Pvap	18.54	kPa	381.06	Calculated Property
Pvap	24.50	kPa	389.02	Calculated Property
Pvap	31.93	kPa	396.98	Calculated Property
Pvap	41.10	kPa	404.95	Calculated Property
Pvap	52.29	kPa	412.91	Calculated Property
Pvap	65.80	kPa	420.87	Calculated Property
Pvap	81.96	kPa	428.84	Calculated Property
Pvap	101.11	kPa	436.80	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 0.01]	N/m	[193.15; 436.75]	Jasper (1972), surface tension of pure liquid compounds Compiled value
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K
Coefficient A			5.44147e-02
Coefficient B			-9.07000e-05
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			193.15
Temperature range, max.			436.75
γ	0.04	N/m	193.15	Calculated Property
γ	0.03	N/m	220.22	Calculated Property
γ	0.03	N/m	247.28	Calculated Property
γ	0.03	N/m	274.35	Calculated Property
γ	0.03	N/m	301.42	Calculated Property
γ	0.02	N/m	328.48	Calculated Property
γ	0.02	N/m	355.55	Calculated Property
γ	0.02	N/m	382.62	Calculated Property
γ	0.02	N/m	409.68	Calculated Property
γ	0.01	N/m	436.75	Calculated Property

Similar Compounds

Find more compounds similar to Hexanenitrile.

Mixtures

• Hexanenitrile + Carbon dioxide
• Hexanenitrile + Methane, (methylsulfinyl)(methylthio)-
• Hexanenitrile + Dimethyl Sulfoxide

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.
• Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
• 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
• High pressure phase behavior for the binary mixture of valeronitrile, capronitrile and lauronitrile in supercritical carbon dioxide at temperatures from 313.2 to 393.2 K and pressures from 3.9 to 25.7 MPa
• Excess Enthalpies of {CH3(CH2)nCN, n = 5 to 12} + Methyl Methylthiomethyl Sulfoxide or + Dimethyl Sulfoxide at 298.15 K
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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