Chemical Properties of Sebacic acid, isohexyl 2-phenylphenyl ester

InChI

InChI=1S/C28H38O4/c1-23(2)15-14-22-31-27(29)20-10-5-3-4-6-11-21-28(30)32-26-19-13-12-18-25(26)24-16-8-7-9-17-24/h7-9,12-13,16-19,23H,3-6,10-11,14-15,20-22H2,1-2H3

InChI Key

YZWNUXDMZDWYCK-UHFFFAOYSA-N

Formula

C28H38O4

SMILES

CC(C)CCCOC(=O)CCCCCCCCC(=O)Oc1ccccc1-c1ccccc1

Molecular Weight¹

438.60

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	61.18	kJ/mol	Joback Calculated Property
log10WS	-6.83		Relay (1.0) Calculated Property
logPoct/wat	7.359		Crippen Calculated Property
McVol	372.740	ml/mol	McGowan Calculated Property
Inp	[3249.00; 3249.00]
Inp	3249.00		NIST
Inp	3249.00		NIST
Tboil	717.80	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[519.86; 1240.54]	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			-2.69390e+01
Coefficient B			2.34284e+00
Coefficient C			-1.30876e-03
Coefficient D			2.33400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	519.86	J/mol×K	273.00	Calculated Property
Cp,gas	648.44	J/mol×K	353.78	Calculated Property
Cp,gas	763.16	J/mol×K	434.56	Calculated Property
Cp,gas	864.78	J/mol×K	515.33	Calculated Property
Cp,gas	954.03	J/mol×K	596.11	Calculated Property
Cp,gas	1031.64	J/mol×K	676.89	Calculated Property
Cp,gas	1098.36	J/mol×K	757.67	Calculated Property
Cp,gas	1154.93	J/mol×K	838.44	Calculated Property
Cp,gas	1202.07	J/mol×K	919.22	Calculated Property
Cp,gas	1240.54	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003105; 0.0000219]	Pa×s	[540.34; 869.80]	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			-1.50724e+01
Coefficient B			3.77976e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			540.34
Temperature range, max.			869.80
η	0.0003105	Pa×s	540.34	Calculated Property
η	0.0001992	Pa×s	576.95	Calculated Property
η	0.0001348	Pa×s	613.55	Calculated Property
η	0.0000953	Pa×s	650.16	Calculated Property
η	0.0000699	Pa×s	686.77	Calculated Property
η	0.0000529	Pa×s	723.37	Calculated Property
η	0.0000411	Pa×s	759.98	Calculated Property
η	0.0000327	Pa×s	796.59	Calculated Property
η	0.0000266	Pa×s	833.20	Calculated Property
η	0.0000219	Pa×s	869.80	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isohexyl 2-phenylphenyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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