Chemical Properties of Sebacic acid, isohexyl 3-methylbut-3-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/h18H,3,5-17H2,1-2,4H3

InChI Key

RDKKMSDHEMAKTM-UHFFFAOYSA-N

Formula

C21H38O4

SMILES

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

Molecular Weight¹

354.52

• ω : Acentric Factor.
• 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).
• 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	1.0016		Relay (... Calculated Property
ΔfG°	-265.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-1017.46	kJ/mol	Relay (... Calculated Property
ΔfusH°	49.61	kJ/mol	Joback Calculated Property
ΔvapH°	97.46	kJ/mol	Relay (... Calculated Property
IE	9.13	eV	Relay (... Calculated Property
log10WS	-5.10		Relay (... Calculated Property
logPoct/wat	5.596		Crippen Calculated Property
McVol	317.330	ml/mol	McGowan Calculated Property
Pc	1049.37	kPa	Joback Calculated Property
Inp	[2431.00; 2431.00]
Inp	2431.00		NIST
Inp	2431.00		NIST
Tboil	630.45	K	Relay (... Calculated Property
Tc	787.19	K	Relay (... Calculated Property
Tfus	269.26	K	Relay (... Calculated Property
Vc	1.191	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1002.88; 1096.46]	J/mol×K	[828.58; 1016.99]
Cp,gas	1002.88	J/mol×K	828.58	Joback Calculated Property
Cp,gas	1021.13	J/mol×K	859.98	Joback Calculated Property
Cp,gas	1038.28	J/mol×K	891.38	Joback Calculated Property
Cp,gas	1054.36	J/mol×K	922.79	Joback Calculated Property
Cp,gas	1069.41	J/mol×K	954.19	Joback Calculated Property
Cp,gas	1083.43	J/mol×K	985.59	Joback Calculated Property
Cp,gas	1096.46	J/mol×K	1016.99	Joback Calculated Property

Similar Compounds

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

Sources

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

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