Chemical Properties of Sebacic acid, isohexyl 4-methoxy-2-methylbutyl ester

InChI

InChI=1S/C22H42O5/c1-19(2)12-11-16-26-21(23)13-9-7-5-6-8-10-14-22(24)27-18-20(3)15-17-25-4/h19-20H,5-18H2,1-4H3

InChI Key

DOUKKXLHMOXFNX-UHFFFAOYSA-N

Formula

C22H42O5

SMILES

COCCC(C)COC(=O)CCCCCCCCC(=O)OCCCC(C)C

Molecular Weight¹

386.57

Other Names

• Sebacic acid, isohexyl 4-methoxy-2-methylphenyl ester

• 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).
• 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).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1256.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.62	kJ/mol	Joback Calculated Property
ΔvapH°	103.22	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.66		Relay (1.0) Calculated Property
logPoct/wat	5.302		Crippen Calculated Property
McVol	341.590	ml/mol	McGowan Calculated Property
Inp	[2618.00; 2618.00]
Inp	2618.00		NIST
Inp	2618.00		NIST
Tboil	638.13	K	Relay (1.0) Calculated Property
Tc	804.54	K	Relay (1.0) Calculated Property
Tfus	253.16	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1107.46; 1201.99]	J/mol×K	[840.94; 1029.86]
Cp,gas	1107.46	J/mol×K	840.94	Joback Calculated Property
Cp,gas	1126.48	J/mol×K	872.43	Joback Calculated Property
Cp,gas	1144.17	J/mol×K	903.91	Joback Calculated Property
Cp,gas	1160.55	J/mol×K	935.40	Joback Calculated Property
Cp,gas	1175.64	J/mol×K	966.88	Joback Calculated Property
Cp,gas	1189.44	J/mol×K	998.37	Joback Calculated Property
Cp,gas	1201.99	J/mol×K	1029.86	Joback Calculated Property
η	[0.0000193; 0.0011728]	Pa×s	[414.59; 840.94]
η	0.0011728	Pa×s	414.59	Joback Calculated Property
η	0.0003584	Pa×s	485.65	Joback Calculated Property
η	0.0001482	Pa×s	556.71	Joback Calculated Property
η	0.0000749	Pa×s	627.77	Joback Calculated Property
η	0.0000435	Pa×s	698.82	Joback Calculated Property
η	0.0000279	Pa×s	769.88	Joback Calculated Property
η	0.0000193	Pa×s	840.94	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isohexyl 4-methoxy-2-methylbutyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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