Chemical Properties of Phenethyl stearate (CAS 72934-13-5)

InChI

InChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(27)28-24-23-25-20-17-16-18-21-25/h16-18,20-21H,2-15,19,22-24H2,1H3

InChI Key

NEPWYQKPLAOWOC-UHFFFAOYSA-N

Formula

C26H44O2

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCc1ccccc1

Molecular Weight¹

388.63

CAS

72934-13-5

• 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	1.1170		Relay (1.0) Calculated Property
ΔfG°	-29.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-653.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	61.51	kJ/mol	Joback Calculated Property
ΔvapH°	126.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.07	eV	Relay (1.0) Calculated Property
log10WS	-7.80		Relay (1.0) Calculated Property
logPoct/wat	8.034		Crippen Calculated Property
McVol	360.880	ml/mol	McGowan Calculated Property
Pc	876.36	kPa	Joback Calculated Property
Inp	[2889.90; 2893.60]
Inp	2889.90		NIST
Inp	2893.60		NIST
Inp	2889.90		NIST
Tboil	662.91	K	Relay (1.0) Calculated Property
Tc	864.33	K	Relay (1.0) Calculated Property
Tfus	298.71	K	Relay (1.0) Calculated Property
Vc	1.381	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[516.12; 1250.28]	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			-2.92420e+01
Coefficient B			2.34012e+00
Coefficient C			-1.32720e-03
Coefficient D			2.66600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	516.12	J/mol×K	273.00	Calculated Property
Cp,gas	644.33	J/mol×K	353.78	Calculated Property
Cp,gas	758.92	J/mol×K	434.56	Calculated Property
Cp,gas	860.72	J/mol×K	515.33	Calculated Property
Cp,gas	950.58	J/mol×K	596.11	Calculated Property
Cp,gas	1029.35	J/mol×K	676.89	Calculated Property
Cp,gas	1097.85	J/mol×K	757.67	Calculated Property
Cp,gas	1156.95	J/mol×K	838.44	Calculated Property
Cp,gas	1207.48	J/mol×K	919.22	Calculated Property
Cp,gas	1250.28	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008607; 0.0000509]	Pa×s	[451.53; 754.19]	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			-1.41044e+01
Coefficient B			3.18174e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			451.53
Temperature range, max.			754.19
η	0.0008607	Pa×s	451.53	Calculated Property
η	0.0005281	Pa×s	485.16	Calculated Property
η	0.0003452	Pa×s	518.79	Calculated Property
η	0.0002377	Pa×s	552.42	Calculated Property
η	0.0001708	Pa×s	586.05	Calculated Property
η	0.0001272	Pa×s	619.68	Calculated Property
η	0.0000976	Pa×s	653.31	Calculated Property
η	0.0000769	Pa×s	686.93	Calculated Property
η	0.0000620	Pa×s	720.56	Calculated Property
η	0.0000509	Pa×s	754.19	Calculated Property

Similar Compounds

Find more compounds similar to Phenethyl stearate.

Sources

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

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