Chemical Properties of Behenic alcohol (CAS 661-19-8)

InChI

InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3

InChI Key

NOPFSRXAKWQILS-UHFFFAOYSA-N

Formula

C22H46O

SMILES

CCCCCCCCCCCCCCCCCCCCCCO

Molecular Weight¹

326.60

CAS

661-19-8

Other Names

• 1-docosanol
• Abreva
• Cachalot BE-22
• Dehydag wax 22 (lanette)
• Docosan-1-ol
• Docosanol-(1)
• Docosyl alcohol
• Emery 3304
• IK 2
• Lanette 22
• Loxiol VPG 1451
• N-Eicosanol
• NAA 422
• NSC 8407
• Nacol 22-97
• Stenol 1822
• Stenol 1822A
• Tadenan
• behenyl alcohol
• docosanol
• n-Docosanol

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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.
• I_p : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• 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	1.2032		Relay (1.0) Calculated Property
ΔcH°liquid	-14450.00 ± 10.00	kJ/mol	NIST
ΔfG°	-2.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-662.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	56.82	kJ/mol	Joback Calculated Property
ΔsubH°	[207.00; 239.00]	kJ/mol
ΔsubH°	207.00 ± 10.00	kJ/mol	NIST
ΔsubH°	239.00 ± 10.00	kJ/mol	NIST
ΔvapH°	135.90 ± 0.80	kJ/mol	NIST
IE	10.21	eV	Relay (1.0) Calculated Property
log10WS	-8.10		Relay (1.0) Calculated Property
logPoct/wat	7.801		Crippen Calculated Property
McVol	326.710	ml/mol	McGowan Calculated Property
Pc	953.78	kPa	Joback Calculated Property
Inp	[367.90; 2501.40]
Inp	2470.40		NIST
Inp	2475.00		NIST
Inp	2476.00		NIST
Inp	2456.00		NIST
Inp	2501.00		NIST
Inp	2501.40		NIST
Inp	2470.00		NIST
Inp	2468.00		NIST
Inp	2493.00		NIST
Inp	2470.00		NIST
Inp	2494.00		NIST
Inp	2443.00		NIST
Inp	2497.00		NIST
Inp	2467.00		NIST
Inp	2456.00		NIST
Inp	2456.00		NIST
Inp	2456.00		NIST
Inp	2498.00		NIST
Inp	2473.00		NIST
Inp	Outlier 397.16		NIST
Inp	Outlier 401.29		NIST
Inp	Outlier 400.57		NIST
Inp	Outlier 367.90		NIST
Inp	2470.40		NIST
Inp	2501.40		NIST
Ip	[2979.00; 2979.00]
Ip	2979.00		NIST
Ip	2979.00		NIST
Tboil	625.02	K	Relay (1.0) Calculated Property
Tc	807.84	K	Relay (1.0) Calculated Property
Tfus	[342.40; 344.50]	K
Tfus	344.50	K	Evaluation of the Vaporization, Fusion, and Sublimation Enthalpies of the 1-Alkanols: The Vaporization Enthalpy of 1-, 6-, 7-, and 9-Heptadecanol, 1-Octadecanol, 1-Eicosanol, 1-Docosanol, 1-Hexacosanol, and Cholesterol at T ) 298.15 K by Correlation Gas Chromatography
Tfus	343.00 ± 0.25	K	NIST
Tfus	342.40 ± 0.60	K	NIST
Tfus	343.20 ± 3.00	K	NIST
Vc	1.299	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[17.24; 86.06]	kJ/mol	[240.00; 345.20]
ΔfusH	85.07	kJ/mol	240.00	NIST
ΔfusH	17.24	kJ/mol	333.90	NIST
ΔfusH	86.06	kJ/mol	343.90	NIST
ΔfusH	46.57	kJ/mol	345.20	NIST
ΔfusH	46.57	kJ/mol	345.20	NIST
ΔsubH	207.00 ± 10.00	kJ/mol	338.00	NIST
ΔvapH	115.30	kJ/mol	401.50	NIST
ΔfusS	[50.72; 134.90]	J/mol×K	[333.90; 345.20]
ΔfusS	50.72	J/mol×K	333.90	NIST
ΔfusS	134.90	J/mol×K	345.20	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[484.69; 1173.00]	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			-1.18190e+01
Coefficient B			2.12782e+00
Coefficient C			-1.20340e-03
Coefficient D			2.60400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	484.69	J/mol×K	273.00	Calculated Property
Cp,gas	601.87	J/mol×K	353.78	Calculated Property
Cp,gas	706.96	J/mol×K	434.56	Calculated Property
Cp,gas	800.77	J/mol×K	515.33	Calculated Property
Cp,gas	884.13	J/mol×K	596.11	Calculated Property
Cp,gas	957.87	J/mol×K	676.89	Calculated Property
Cp,gas	1022.80	J/mol×K	757.67	Calculated Property
Cp,gas	1079.75	J/mol×K	838.44	Calculated Property
Cp,gas	1129.54	J/mol×K	919.22	Calculated Property
Cp,gas	1173.00	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0120349; 0.0000320]	Pa×s	[343.27; 681.44]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.63682e+01
Coefficient B			4.10155e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			343.27
Temperature range, max.			681.44
η	0.0120349	Pa×s	343.27	Calculated Property
η	0.0037025	Pa×s	380.85	Calculated Property
η	0.0014077	Pa×s	418.42	Calculated Property
η	0.0006276	Pa×s	456.00	Calculated Property
η	0.0003165	Pa×s	493.57	Calculated Property
η	0.0001758	Pa×s	531.14	Calculated Property
η	0.0001056	Pa×s	568.72	Calculated Property
η	0.0000675	Pa×s	606.29	Calculated Property
η	0.0000455	Pa×s	643.86	Calculated Property
η	0.0000320	Pa×s	681.44	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[509.40; 705.99]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.51940e+01
Coefficient B			-5.76455e+03
Coefficient C			-1.22684e+02
Temperature range, min.			509.40
Temperature range, max.			705.99
Pvap	1.33	kPa	509.40	Calculated Property
Pvap	2.96	kPa	531.24	Calculated Property
Pvap	6.05	kPa	553.09	Calculated Property
Pvap	11.56	kPa	574.93	Calculated Property
Pvap	20.80	kPa	596.77	Calculated Property
Pvap	35.53	kPa	618.62	Calculated Property
Pvap	58.02	kPa	640.46	Calculated Property
Pvap	91.05	kPa	662.30	Calculated Property
Pvap	137.96	kPa	684.15	Calculated Property
Pvap	202.65	kPa	705.99	Calculated Property

Similar Compounds

Find more compounds similar to Behenic alcohol.

Mixtures

• Propane + Behenic alcohol

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Phase equilibria of high molecular mass 1-alcohols in supercritical propane
• Evaluation of the Vaporization, Fusion, and Sublimation Enthalpies of the 1-Alkanols: The Vaporization Enthalpy of 1-, 6-, 7-, and 9-Heptadecanol, 1-Octadecanol, 1-Eicosanol, 1-Docosanol, 1-Hexacosanol, and Cholesterol at T ) 298.15 K by Correlation Gas Chromatography
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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