Chemical Properties of Eicosanoic acid, phenylmethyl ester (CAS 77509-04-7)

InChI

InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(28)29-25-26-22-19-18-20-23-26/h18-20,22-23H,2-17,21,24-25H2,1H3

InChI Key

MFBVDRDCUYGRCJ-UHFFFAOYSA-N

Formula

C27H46O2

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1

Molecular Weight¹

402.65

CAS

77509-04-7

Other Names

• Benzyl icosanoate

• 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_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	1.1536		Relay (1.0) Calculated Property
ΔfG°	-21.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-660.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	64.10	kJ/mol	Joback Calculated Property
ΔvapH°	126.95	kJ/mol	Relay (1.0) Calculated Property
IE	9.27	eV	Relay (1.0) Calculated Property
log10WS	-8.33		Relay (1.0) Calculated Property
logPoct/wat	8.771		Crippen Calculated Property
McVol	374.970	ml/mol	McGowan Calculated Property
Pc	828.59	kPa	Joback Calculated Property
Inp	[3003.30; 3003.30]
Inp	3003.30		NIST
Inp	3003.30		NIST
Tboil	659.44	K	Relay (1.0) Calculated Property
Tc	869.43	K	Relay (1.0) Calculated Property
Tfus	305.27	K	Relay (1.0) Calculated Property
Vc	1.437	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[537.33; 1301.87]	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			-3.01510e+01
Coefficient B			2.43512e+00
Coefficient C			-1.38160e-03
Coefficient D			2.78500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	537.33	J/mol×K	273.00	Calculated Property
Cp,gas	670.75	J/mol×K	353.78	Calculated Property
Cp,gas	790.00	J/mol×K	434.56	Calculated Property
Cp,gas	895.95	J/mol×K	515.33	Calculated Property
Cp,gas	989.50	J/mol×K	596.11	Calculated Property
Cp,gas	1071.51	J/mol×K	676.89	Calculated Property
Cp,gas	1142.87	J/mol×K	757.67	Calculated Property
Cp,gas	1204.46	J/mol×K	838.44	Calculated Property
Cp,gas	1257.17	J/mol×K	919.22	Calculated Property
Cp,gas	1301.87	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007545; 0.0000440]	Pa×s	[462.80; 773.27]	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			-1.42679e+01
Coefficient B			3.27590e+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.			462.80
Temperature range, max.			773.27
η	0.0007545	Pa×s	462.80	Calculated Property
η	0.0004618	Pa×s	497.30	Calculated Property
η	0.0003012	Pa×s	531.79	Calculated Property
η	0.0002069	Pa×s	566.29	Calculated Property
η	0.0001485	Pa×s	600.79	Calculated Property
η	0.0001104	Pa×s	635.28	Calculated Property
η	0.0000847	Pa×s	669.78	Calculated Property
η	0.0000666	Pa×s	704.27	Calculated Property
η	0.0000536	Pa×s	738.77	Calculated Property
η	0.0000440	Pa×s	773.27	Calculated Property

Similar Compounds

Find more compounds similar to Eicosanoic acid, phenylmethyl ester.

Sources

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

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