Chemical Properties of Sebacic acid, isohexyl 3-methylbut-2-enyl ester

InChI

InChI=1S/C21H38O4/c1-18(2)12-11-16-24-20(22)13-9-7-5-6-8-10-14-21(23)25-17-15-19(3)4/h15,18H,5-14,16-17H2,1-4H3

InChI Key

VYELUPAGBKCHEF-UHFFFAOYSA-N

Formula

C21H38O4

SMILES

CC(C)=CCOC(=O)CCCCCCCCC(=O)OCCCC(C)C

Molecular Weight¹

354.52

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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
ΔfG°	-272.67	kJ/mol	Joback Calculated Property
ΔfH°gas	-864.22	kJ/mol	Joback Calculated Property
ΔfusH°	51.09	kJ/mol	Joback Calculated Property
ΔvapH°	80.30	kJ/mol	Joback Calculated Property
log10WS	-5.95		Crippen Calculated Property
logPoct/wat	5.596		Crippen Calculated Property
McVol	317.330	ml/mol	McGowan Calculated Property
Pc	1056.20	kPa	Joback Calculated Property
Inp	[2465.00; 2465.00]
Inp	2465.00		NIST
Inp	2465.00		NIST
Tboil	836.06	K	Joback Calculated Property
Tc	1026.55	K	Joback Calculated Property
Tfus	436.71	K	Joback Calculated Property
Vc	1.234	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1004.56; 1098.40]	J/mol×K	[836.06; 1026.55]
Cp,gas	1004.56	J/mol×K	836.06	Joback Calculated Property
Cp,gas	1022.78	J/mol×K	867.81	Joback Calculated Property
Cp,gas	1039.93	J/mol×K	899.56	Joback Calculated Property
Cp,gas	1056.04	J/mol×K	931.31	Joback Calculated Property
Cp,gas	1071.13	J/mol×K	963.06	Joback Calculated Property
Cp,gas	1085.24	J/mol×K	994.80	Joback Calculated Property
Cp,gas	1098.40	J/mol×K	1026.55	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isohexyl 3-methylbut-2-enyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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