Chemical Properties of Dodecanenitrile (CAS 2437-25-4)

InChI

InChI=1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3

InChI Key

VXCUURYYWGCLIH-UHFFFAOYSA-N

Formula

C12H23N

SMILES

CCCCCCCCCCCC#N

Molecular Weight¹

181.32

CAS

2437-25-4

Other Names

• 1-cyanoundecane
• Decylacetonitrile
• Dodecanonitrile
• Lauric acid nitrile
• Lauric nitrile
• NSC 1804
• Nitrile 12
• lauronitrile
• n-Undecyl cyanide
• n-dodecanenitrile
• undecyl 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_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	0.6818		Relay (1.0) Calculated Property
ΔfG°	183.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-137.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.34	kJ/mol	Joback Calculated Property
ΔvapH°	[74.90; 76.12]	kJ/mol
ΔvapH°	76.12	kJ/mol	NIST
ΔvapH°	74.90 ± 0.20	kJ/mol	NIST
ΔvapH°	76.10 ± 0.10	kJ/mol	NIST
IE	10.68	eV	Relay (1.0) Calculated Property
log10WS	-5.51		Relay (1.0) Calculated Property
logPoct/wat	4.431		Crippen Calculated Property
McVol	181.320	ml/mol	McGowan Calculated Property
Pc	1743.37	kPa	Joback Calculated Property
Inp	[254.48; 1490.00]
Inp	1490.00		NIST
Inp	254.48		NIST
Inp	254.48		NIST
Tboil	550.20	K	NIST
Tc	742.47	K	Relay (1.0) Calculated Property
Tfus	[276.65; 277.17]	K
Tfus	277.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	Outlier 276.65 ± 2.00	K	NIST
Tfus	277.05 ± 0.30	K	NIST
Tfus	277.17 ± 0.30	K	NIST
Tfus	277.17 ± 0.30	K	NIST
Tfus	277.15 ± 1.00	K	NIST
Vc	0.718	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[60.70; 65.20]	kJ/mol	[427.50; 498.00]
ΔvapH	65.20	kJ/mol	427.50	NIST
ΔvapH	60.70	kJ/mol	498.00	NIST
Pvap	[5.20e-04; 0.11]	kPa	[298.20; 367.10]
Pvap	5.20e-04	kPa	298.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	7.10e-04	kPa	301.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	1.11e-03	kPa	306.10	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	1.86e-03	kPa	312.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	2.39e-03	kPa	315.10	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	3.23e-03	kPa	318.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	3.60e-03	kPa	319.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	4.62e-03	kPa	322.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	5.90e-03	kPa	325.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	7.42e-03	kPa	328.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	9.36e-03	kPa	331.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	0.01	kPa	334.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	0.01	kPa	337.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	0.02	kPa	340.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	0.02	kPa	343.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	0.03	kPa	346.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	0.03	kPa	349.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	0.04	kPa	352.30	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	0.05	kPa	355.30	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	0.06	kPa	358.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	0.08	kPa	361.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	0.09	kPa	364.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
Pvap	0.11	kPa	367.10	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	[261.42; 614.90]	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			8.98000e+00
Coefficient B			1.07862e+00
Coefficient C			-5.98000e-04
Coefficient D			1.25300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	261.42	J/mol×K	273.00	Calculated Property
Cp,gas	321.27	J/mol×K	353.78	Calculated Property
Cp,gas	375.06	J/mol×K	434.56	Calculated Property
Cp,gas	423.17	J/mol×K	515.33	Calculated Property
Cp,gas	466.00	J/mol×K	596.11	Calculated Property
Cp,gas	503.96	J/mol×K	676.89	Calculated Property
Cp,gas	537.43	J/mol×K	757.67	Calculated Property
Cp,gas	566.81	J/mol×K	838.44	Calculated Property
Cp,gas	592.50	J/mol×K	919.22	Calculated Property
Cp,gas	614.90	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[413.62; 583.70]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.47501e+01
Coefficient B			-4.62117e+03
Coefficient C			-9.40920e+01
Temperature range, min.			413.62
Temperature range, max.			583.70
Pvap	1.33	kPa	413.62	Calculated Property
Pvap	2.99	kPa	432.52	Calculated Property
Pvap	6.16	kPa	451.42	Calculated Property
Pvap	11.79	kPa	470.31	Calculated Property
Pvap	21.21	kPa	489.21	Calculated Property
Pvap	36.17	kPa	508.11	Calculated Property
Pvap	58.88	kPa	527.01	Calculated Property
Pvap	92.02	kPa	545.90	Calculated Property
Pvap	138.74	kPa	564.80	Calculated Property
Pvap	202.67	kPa	583.70	Calculated Property
Pvap	[4.41; 115.41]	kPa	[440.90; 555.30]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.42903e+01
Coefficient B			-4.28276e+03
Coefficient C			-1.06456e+02
Reference			Meyer and Hotz, 1973
Comment			NIST log10(P/bar) coefficients: A=4.20619 ± 0.00059, B=1859.98 ± 0.46, C=-106.456 ± 0.049
Temperature range, min.			440.90
Temperature range, max.			555.30
Pvap	4.41	kPa	440.90	Calculated Property
Pvap	7.05	kPa	453.61	Calculated Property
Pvap	10.91	kPa	466.32	Calculated Property
Pvap	16.37	kPa	479.03	Calculated Property
Pvap	23.92	kPa	491.74	Calculated Property
Pvap	34.11	kPa	504.46	Calculated Property
Pvap	47.59	kPa	517.17	Calculated Property
Pvap	65.08	kPa	529.88	Calculated Property
Pvap	87.39	kPa	542.59	Calculated Property
Pvap	115.41	kPa	555.30	Calculated Property

Similar Compounds

Find more compounds similar to Dodecanenitrile.

Mixtures

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

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
• 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
• Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
• Excess Enthalpies of {CH3(CH2)nCN, n = 5 to 12} + Methyl Methylthiomethyl Sulfoxide or + Dimethyl Sulfoxide at 298.15 K
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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