Chemical Properties of Docosanoic acid (CAS 112-85-6)

InChI

InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

InChI Key

UKMSUNONTOPOIO-UHFFFAOYSA-N

Formula

C22H44O2

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O

Molecular Weight¹

340.59

CAS

112-85-6

Other Names

• 1-Docosanoic acid
• Glycon B-70
• Hydrofol 2022-55
• Hydrofol Acid 560
• Hystrene 5522
• Hystrene 9022
• Prifrac 2989
• behenic acid
• n-docosanoic acid

• ω : Acentric Factor.
• 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_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.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.2505		Relay (1.0) Calculated Property
ΔfG°	-209.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-857.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	62.88	kJ/mol	Joback Calculated Property
ΔvapH°	143.27	kJ/mol	Relay (1.0) Calculated Property
IE	10.17	eV	Relay (1.0) Calculated Property
log10WS	-7.60		Relay (1.0) Calculated Property
logPoct/wat	7.893		Crippen Calculated Property
McVol	328.280	ml/mol	McGowan Calculated Property
Pc	952.01	kPa	Joback Calculated Property
Inp	[2564.00; 2569.00]
Inp	2567.00		NIST
Inp	2564.00		NIST
Inp	2569.00		NIST
Inp	2564.00		NIST
Inp	2567.00		NIST
Inp	2564.00		NIST
Tboil	627.93	K	Relay (1.0) Calculated Property
Tc	832.86	K	Relay (1.0) Calculated Property
Tfus	353.20 ± 1.50	K	NIST
Ttriple	340.90	K	Vapor Pressures and Vaporization, Sublimation, and Fusion Enthalpies of Some Fatty Acids
Vc	1.294	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1080.60; 1183.55]	J/mol×K	[848.47; 1038.93]
Cp,gas	1080.60	J/mol×K	848.47	Joback Calculated Property
Cp,gas	1100.15	J/mol×K	880.21	Joback Calculated Property
Cp,gas	1118.67	J/mol×K	911.96	Joback Calculated Property
Cp,gas	1136.22	J/mol×K	943.70	Joback Calculated Property
Cp,gas	1152.84	J/mol×K	975.44	Joback Calculated Property
Cp,gas	1168.60	J/mol×K	1007.18	Joback Calculated Property
Cp,gas	1183.55	J/mol×K	1038.93	Joback Calculated Property
η	[0.0000485; 0.0006588]	Pa×s	[498.30; 848.47]
η	0.0006588	Pa×s	498.30	Joback Calculated Property
η	0.0003395	Pa×s	556.66	Joback Calculated Property
η	0.0001984	Pa×s	615.02	Joback Calculated Property
η	0.0001273	Pa×s	673.38	Joback Calculated Property
η	0.0000876	Pa×s	731.75	Joback Calculated Property
η	0.0000638	Pa×s	790.11	Joback Calculated Property
η	0.0000485	Pa×s	848.47	Joback Calculated Property
ΔsubH	193.00 ± 7.90	kJ/mol	344.60	NIST
ΔvapH	122.30	kJ/mol	486.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[564.52; 711.00]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.97490e+01
Coefficient B			-8.19218e+03
Coefficient C			-1.43576e+02
Temperature range, min.			564.52
Temperature range, max.			711.00
Pvap	1.33	kPa	564.52	Calculated Property
Pvap	2.75	kPa	580.80	Calculated Property
Pvap	5.39	kPa	597.07	Calculated Property
Pvap	10.08	kPa	613.35	Calculated Property
Pvap	18.07	kPa	629.62	Calculated Property
Pvap	31.20	kPa	645.90	Calculated Property
Pvap	52.05	kPa	662.17	Calculated Property
Pvap	84.18	kPa	678.45	Calculated Property
Pvap	132.32	kPa	694.72	Calculated Property
Pvap	202.66	kPa	711.00	Calculated Property

Similar Compounds

Find more compounds similar to Docosanoic acid.

Mixtures

• Propane + Docosanoic acid

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Physical properties of systems of interest to the edible oil industry: Viscosities and densities of model systems formed by (triacylglycerol + fatty acid + solvent)
• Phase Equilibria of Long-Chain Carboxylic Acids in Supercritical Propane
• Vapor Pressures and Vaporization, Sublimation, and Fusion Enthalpies of Some Fatty Acids
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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