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
• Palmitonitrile
• palmitic acid nitrile

• 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	787.15	K	Relay (1.0) Calculated Property
Tfus	[300.00; 306.15]	K
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	0.942	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[667.04; 758.39]	J/mol×K	[667.56; 841.79]
Cp,gas	667.04	J/mol×K	667.56	Joback Calculated Property
Cp,gas	684.09	J/mol×K	696.60	Joback Calculated Property
Cp,gas	700.38	J/mol×K	725.64	Joback Calculated Property
Cp,gas	715.93	J/mol×K	754.67	Joback Calculated Property
Cp,gas	730.76	J/mol×K	783.71	Joback Calculated Property
Cp,gas	744.91	J/mol×K	812.75	Joback Calculated Property
Cp,gas	758.39	J/mol×K	841.79	Joback Calculated Property
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
Pvap	[1.33; 202.66]	kPa	[460.82; 641.47]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
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

Similar Compounds

Find more compounds similar to Hexadecanenitrile.

Sources

• 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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