Chemical Properties of Tetracosyl benzoate (CAS 103569-99-9)

InChI

InChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-33-31(32)30-27-24-23-25-28-30/h23-25,27-28H,2-22,26,29H2,1H3

InChI Key

XEJNCYYPJMMJGL-UHFFFAOYSA-N

Formula

C31H54O2

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1

Molecular Weight¹

458.76

CAS

103569-99-9

• 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	1.3259		Relay (1.0) Calculated Property
ΔfH°gas	-755.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	74.46	kJ/mol	Joback Calculated Property
ΔvapH°	149.87	kJ/mol	Relay (1.0) Calculated Property
IE	9.73	eV	Relay (1.0) Calculated Property
log10WS	-9.86		Relay (1.0) Calculated Property
logPoct/wat	10.445		Crippen Calculated Property
McVol	431.330	ml/mol	McGowan Calculated Property
Pc	671.85	kPa	Joback Calculated Property
Inp	[3459.50; 3459.50]
Inp	3459.50		NIST
Inp	3459.50		NIST
Tboil	690.46	K	Relay (1.0) Calculated Property
Tc	894.22	K	Relay (1.0) Calculated Property
Tfus	315.10	K	Relay (1.0) Calculated Property
Vc	1.664	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	[622.19; 1508.23]	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			-3.37870e+01
Coefficient B			2.81512e+00
Coefficient C			-1.59920e-03
Coefficient D			3.26100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	622.19	J/mol×K	273.00	Calculated Property
Cp,gas	776.43	J/mol×K	353.78	Calculated Property
Cp,gas	914.31	J/mol×K	434.56	Calculated Property
Cp,gas	1036.87	J/mol×K	515.33	Calculated Property
Cp,gas	1145.14	J/mol×K	596.11	Calculated Property
Cp,gas	1240.15	J/mol×K	676.89	Calculated Property
Cp,gas	1322.94	J/mol×K	757.67	Calculated Property
Cp,gas	1394.52	J/mol×K	838.44	Calculated Property
Cp,gas	1455.95	J/mol×K	919.22	Calculated Property
Cp,gas	1508.23	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004343; 0.0000232]	Pa×s	[507.88; 856.76]	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			-1.49334e+01
Coefficient B			3.65254e+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.			507.88
Temperature range, max.			856.76
η	0.0004343	Pa×s	507.88	Calculated Property
η	0.0002608	Pa×s	546.64	Calculated Property
η	0.0001676	Pa×s	585.41	Calculated Property
η	0.0001137	Pa×s	624.17	Calculated Property
η	0.0000808	Pa×s	662.94	Calculated Property
η	0.0000596	Pa×s	701.70	Calculated Property
η	0.0000454	Pa×s	740.47	Calculated Property
η	0.0000355	Pa×s	779.23	Calculated Property
η	0.0000284	Pa×s	818.00	Calculated Property
η	0.0000232	Pa×s	856.76	Calculated Property

Similar Compounds

Find more compounds similar to Tetracosyl benzoate.

Sources

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

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