Chemical Properties of Heptadecanenitrile (CAS 5399-02-0)

InChI

InChI=1S/C17H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-16H2,1H3

InChI Key

ZXPWFWWSCFIFII-UHFFFAOYSA-N

Formula

C17H33N

SMILES

CCCCCCCCCCCCCCCCC#N

Molecular Weight¹

251.45

CAS

5399-02-0

Other Names

• 1-cyanohexadecane
• Cetyl cyanide
• Heptadecanoic acid nitrile
• Margaronitrile
• heptadecanonitrile
• hexadecyl cyanide

• 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).
• I_np : Non-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	0.8572		Relay (1.0) Calculated Property
ΔfG°	225.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-246.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.29	kJ/mol	Joback Calculated Property
ΔvapH°	98.90 ± 0.40	kJ/mol	NIST
IE	10.63	eV	Relay (1.0) Calculated Property
log10WS	-7.32		Relay (1.0) Calculated Property
logPoct/wat	6.381		Crippen Calculated Property
McVol	251.770	ml/mol	McGowan Calculated Property
Pc	1209.83	kPa	Joback Calculated Property
Inp	[332.98; 332.98]
Inp	332.98		NIST
Inp	332.98		NIST
Tboil	591.88	K	Relay (1.0) Calculated Property
Tc	799.17	K	Relay (1.0) Calculated Property
Tfus	[307.15; 307.15]	K
Tfus	307.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	307.15 ± 0.70	K	NIST
Vc	1.001	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	81.20	kJ/mol	522.50	NIST
Pvap	[5.50e-04; 0.01]	kPa	[348.20; 385.20]
Pvap	5.50e-04	kPa	348.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	7.20e-04	kPa	351.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	9.30e-04	kPa	354.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	1.17e-03	kPa	357.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	1.56e-03	kPa	360.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	2.01e-03	kPa	363.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	2.52e-03	kPa	366.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	3.16e-03	kPa	369.10	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	4.02e-03	kPa	372.10	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	5.32e-03	kPa	376.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	6.78e-03	kPa	379.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	8.24e-03	kPa	382.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	0.01	kPa	385.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[367.49; 872.86]	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			4.43500e+00
Coefficient B			1.55362e+00
Coefficient C			-8.70000e-04
Coefficient D			1.84800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	367.49	J/mol×K	273.00	Calculated Property
Cp,gas	453.37	J/mol×K	353.78	Calculated Property
Cp,gas	530.44	J/mol×K	434.56	Calculated Property
Cp,gas	599.31	J/mol×K	515.33	Calculated Property
Cp,gas	660.56	J/mol×K	596.11	Calculated Property
Cp,gas	714.76	J/mol×K	676.89	Calculated Property
Cp,gas	762.51	J/mol×K	757.67	Calculated Property
Cp,gas	804.38	J/mol×K	838.44	Calculated Property
Cp,gas	840.97	J/mol×K	919.22	Calculated Property
Cp,gas	872.85	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Heptadecanenitrile.

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

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