Chemical Properties of Phenethyl icosanoate (CAS 608138-41-6)

InChI

InChI=1S/C28H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(29)30-26-25-27-22-19-18-20-23-27/h18-20,22-23H,2-17,21,24-26H2,1H3

InChI Key

DPOBVFSNJHYUBJ-UHFFFAOYSA-N

Formula

C28H48O2

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCCc1ccccc1

Molecular Weight¹

416.68

CAS

608138-41-6

• 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	1.1872		Relay (1.0) Calculated Property
ΔfG°	-13.08	kJ/mol	Joback Calculated Property
ΔfH°gas	-695.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	66.69	kJ/mol	Joback Calculated Property
ΔvapH°	135.19	kJ/mol	Relay (1.0) Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-8.41		Relay (1.0) Calculated Property
logPoct/wat	8.814		Crippen Calculated Property
McVol	389.060	ml/mol	McGowan Calculated Property
Pc	784.63	kPa	Joback Calculated Property
Inp	[3095.60; 3095.60]
Inp	3095.60		NIST
Inp	3095.60		NIST
Tboil	675.75	K	Relay (1.0) Calculated Property
Tc	877.03	K	Relay (1.0) Calculated Property
Tfus	303.77	K	Relay (1.0) Calculated Property
Vc	1.491	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[558.55; 1353.46]	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			-3.10600e+01
Coefficient B			2.53012e+00
Coefficient C			-1.43600e-03
Coefficient D			2.90400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	558.55	J/mol×K	273.00	Calculated Property
Cp,gas	697.17	J/mol×K	353.78	Calculated Property
Cp,gas	821.08	J/mol×K	434.56	Calculated Property
Cp,gas	931.18	J/mol×K	515.33	Calculated Property
Cp,gas	1028.41	J/mol×K	596.11	Calculated Property
Cp,gas	1113.67	J/mol×K	676.89	Calculated Property
Cp,gas	1187.89	J/mol×K	757.67	Calculated Property
Cp,gas	1251.98	J/mol×K	838.44	Calculated Property
Cp,gas	1306.86	J/mol×K	919.22	Calculated Property
Cp,gas	1353.46	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006596; 0.0000378]	Pa×s	[474.07; 793.01]	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			-1.44327e+01
Coefficient B			3.37006e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			474.07
Temperature range, max.			793.01
η	0.0006596	Pa×s	474.07	Calculated Property
η	0.0004023	Pa×s	509.51	Calculated Property
η	0.0002617	Pa×s	544.94	Calculated Property
η	0.0001794	Pa×s	580.38	Calculated Property
η	0.0001284	Pa×s	615.82	Calculated Property
η	0.0000954	Pa×s	651.26	Calculated Property
η	0.0000730	Pa×s	686.69	Calculated Property
η	0.0000574	Pa×s	722.13	Calculated Property
η	0.0000461	Pa×s	757.57	Calculated Property
η	0.0000378	Pa×s	793.01	Calculated Property

Similar Compounds

Find more compounds similar to Phenethyl icosanoate.

Sources

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

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