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
• CAPRONITRILE
• Hexanonitrile
• N-CAPRONITRILE
• NSC 1076
• PENTYL CYANIDE
• Tricapronile
• n-Amyl cyanide
• n-Caproic nitrile
• n-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).
• 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 : Polar retention indices.
• 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	0.5240		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	-2.29	kJ/mol	Joback 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
log10WS	-2.20		Crippen Calculated Property
logPoct/wat	2.090		Crippen Calculated Property
McVol	96.780	ml/mol	McGowan Calculated Property
Pc	[3242.40; 3300.00]	kPa
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
I	[1303.00; 1315.00]
I	1303.00		NIST
I	1315.00		NIST
I	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	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	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	228.15	K	NIST
Vc	0.398	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[189.86; 240.01]	J/mol×K	[438.76; 627.68]
Cp,gas	189.86	J/mol×K	438.76	Joback Calculated Property
Cp,gas	199.16	J/mol×K	470.25	Joback Calculated Property
Cp,gas	208.06	J/mol×K	501.73	Joback Calculated Property
Cp,gas	216.59	J/mol×K	533.22	Joback Calculated Property
Cp,gas	224.75	J/mol×K	564.71	Joback Calculated Property
Cp,gas	232.55	J/mol×K	596.19	Joback Calculated Property
Cp,gas	240.01	J/mol×K	627.68	Joback Calculated Property
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
Pvap	[1.33; 202.66]	kPa	[322.90; 462.57]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
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 Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			3.96707e+01
Coefficient B			-6.37164e+03
Coefficient C			-3.39635e+00
Coefficient D			1.00064e-06
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

Similar Compounds

Find more compounds similar to Hexanenitrile.

Mixtures

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

Sources

• KDB Vapor Pressure Data
• 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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