Chemical Properties of Hexadecanenitrile (CAS 629-79-8)

InChI

InChI=1S/C16H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-15H2,1H3

InChI Key

WGXGAUQEMYSVJM-UHFFFAOYSA-N

Formula

C16H31N

SMILES

CCCCCCCCCCCCCCCC#N

Molecular Weight¹

237.42

CAS

629-79-8

Other Names

• 1-Cyanopentadecane
• Palmitic acid, nitrile
• palmitic acid nitrile
• palmitonitrile

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.8221		Relay (1.0) Calculated Property
ΔfG°	217.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-224.80	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.70	kJ/mol	Joback Calculated Property
ΔvapH°	93.30 ± 0.40	kJ/mol	NIST
IE	10.62	eV	Relay (1.0) Calculated Property
log10WS	-7.01		Relay (1.0) Calculated Property
logPoct/wat	5.991		Crippen Calculated Property
McVol	237.680	ml/mol	McGowan Calculated Property
Pc	1294.86	kPa	Joback Calculated Property
Tboil	606.20	K	NIST
Tc	790.19	K	Relay (1.0) Calculated Property
Tfus	[300.00; 306.15]	K
Tfus	304.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	302.65 ± 2.00	K	NIST
Tfus	304.15 ± 1.00	K	NIST
Tfus	304.66 ± 0.30	K	NIST
Tfus	304.55 ± 0.30	K	NIST
Tfus	306.15 ± 2.00	K	NIST
Tfus	304.55 ± 0.30	K	NIST
Tfus	Outlier 300.00 ± 2.00	K	NIST
Tfus	302.15 ± 2.00	K	NIST
Tfus	304.15 ± 2.00	K	NIST
Tfus	304.00 ± 2.00	K	NIST
Vc	0.945	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	70.10	kJ/mol	555.50	NIST
Pvap	[9.60e-04; 0.02]	kPa	[345.10; 382.20]
Pvap	9.60e-04	kPa	345.10	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	1.28e-03	kPa	348.10	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	1.65e-03	kPa	351.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	2.12e-03	kPa	354.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	2.62e-03	kPa	357.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	3.42e-03	kPa	360.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	4.34e-03	kPa	363.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	5.32e-03	kPa	366.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	6.58e-03	kPa	369.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	8.26e-03	kPa	372.10	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	0.01	kPa	376.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	0.01	kPa	379.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	0.02	kPa	382.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[346.28; 821.26]	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			5.34400e+00
Coefficient B			1.45862e+00
Coefficient C			-8.15600e-04
Coefficient D			1.72900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	346.28	J/mol×K	273.00	Calculated Property
Cp,gas	426.95	J/mol×K	353.78	Calculated Property
Cp,gas	499.37	J/mol×K	434.56	Calculated Property
Cp,gas	564.08	J/mol×K	515.33	Calculated Property
Cp,gas	621.65	J/mol×K	596.11	Calculated Property
Cp,gas	672.60	J/mol×K	676.89	Calculated Property
Cp,gas	717.49	J/mol×K	757.67	Calculated Property
Cp,gas	756.87	J/mol×K	838.44	Calculated Property
Cp,gas	791.28	J/mol×K	919.22	Calculated Property
Cp,gas	821.26	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[460.82; 641.47]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.50542e+01
Coefficient B			-5.17314e+03
Coefficient C			-1.10494e+02
Temperature range, min.			460.82
Temperature range, max.			641.47
Pvap	1.33	kPa	460.82	Calculated Property
Pvap	2.97	kPa	480.89	Calculated Property
Pvap	6.08	kPa	500.96	Calculated Property
Pvap	11.63	kPa	521.04	Calculated Property
Pvap	20.92	kPa	541.11	Calculated Property
Pvap	35.73	kPa	561.18	Calculated Property
Pvap	58.28	kPa	581.25	Calculated Property
Pvap	91.35	kPa	601.33	Calculated Property
Pvap	138.21	kPa	621.40	Calculated Property
Pvap	202.66	kPa	641.47	Calculated Property
Pvap	[0.13; 101.08]	kPa	[407.50; 605.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.73545e+01
Coefficient B			-7.34961e+03
Coefficient C			-2.80410e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			407.50
Temperature range, max.			605.00
Pvap	0.13	kPa	407.50	Calculated Property
Pvap	0.38	kPa	429.44	Calculated Property
Pvap	0.99	kPa	451.39	Calculated Property
Pvap	2.34	kPa	473.33	Calculated Property
Pvap	5.08	kPa	495.28	Calculated Property
Pvap	10.28	kPa	517.22	Calculated Property
Pvap	19.59	kPa	539.17	Calculated Property
Pvap	35.42	kPa	561.11	Calculated Property
Pvap	61.09	kPa	583.06	Calculated Property
Pvap	101.08	kPa	605.00	Calculated Property

Similar Compounds

Find more compounds similar to Hexadecanenitrile.

Sources

• 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).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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