Chemical Properties of Butanoic acid, docosyl ester (CAS 55373-87-0)

InChI

InChI=1S/C26H52O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-26(27)24-4-2/h3-25H2,1-2H3

InChI Key

VCZVPMCCBMEIIG-UHFFFAOYSA-N

Formula

C26H52O2

SMILES

CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCC

Molecular Weight¹

396.69

CAS

55373-87-0

Other Names

• Docosanyl butyrate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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).
• 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	1.1853		Relay (1.0) Calculated Property
ΔfH°gas	-895.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	67.47	kJ/mol	Joback Calculated Property
ΔvapH°	127.60	kJ/mol	Relay (1.0) Calculated Property
IE	9.88	eV	Relay (1.0) Calculated Property
log10WS	-8.67		Relay (1.0) Calculated Property
logPoct/wat	9.152		Crippen Calculated Property
McVol	384.640	ml/mol	McGowan Calculated Property
Pc	726.92	kPa	Joback Calculated Property
Inp	[2781.00; 2781.00]
Inp	2781.00		NIST
Inp	2781.00		NIST
Tboil	628.03	K	Relay (1.0) Calculated Property
Tc	818.47	K	Relay (1.0) Calculated Property
Tfus	305.10	K	Relay (1.0) Calculated Property
Vc	1.520	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[573.38; 1368.80]	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			4.66300e+00
Coefficient B			2.41904e+00
Coefficient C			-1.29600e-03
Coefficient D			2.41100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	573.38	J/mol×K	273.00	Calculated Property
Cp,gas	708.94	J/mol×K	353.78	Calculated Property
Cp,gas	830.92	J/mol×K	434.56	Calculated Property
Cp,gas	940.09	J/mol×K	515.33	Calculated Property
Cp,gas	1037.22	J/mol×K	596.11	Calculated Property
Cp,gas	1123.06	J/mol×K	676.89	Calculated Property
Cp,gas	1198.37	J/mol×K	757.67	Calculated Property
Cp,gas	1263.93	J/mol×K	838.44	Calculated Property
Cp,gas	1320.48	J/mol×K	919.22	Calculated Property
Cp,gas	1368.80	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011206; 0.0000504]	Pa×s	[425.11; 731.49]	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			-1.41998e+01
Coefficient B			3.14832e+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.			425.11
Temperature range, max.			731.49
η	0.0011206	Pa×s	425.11	Calculated Property
η	0.0006471	Pa×s	459.15	Calculated Property
η	0.0004031	Pa×s	493.19	Calculated Property
η	0.0002669	Pa×s	527.24	Calculated Property
η	0.0001858	Pa×s	561.28	Calculated Property
η	0.0001348	Pa×s	595.32	Calculated Property
η	0.0001013	Pa×s	629.36	Calculated Property
η	0.0000784	Pa×s	663.40	Calculated Property
η	0.0000622	Pa×s	697.45	Calculated Property
η	0.0000504	Pa×s	731.49	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, docosyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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