Chemical Properties of Sebacic acid, isobutyl 2-methyloct-5-yn-4-yl ester

InChI

InChI=1S/C23H40O4/c1-6-7-14-21(17-19(2)3)27-23(25)16-13-11-9-8-10-12-15-22(24)26-18-20(4)5/h19-21H,6,8-13,15-18H2,1-5H3

InChI Key

FTJFBSKXDUBRQU-UHFFFAOYSA-N

Formula

C23H40O4

SMILES

CCC#CC(CC(C)C)OC(=O)CCCCCCCCC(=O)OCC(C)C

Molecular Weight¹

380.56

• 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°	-129.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-751.19	kJ/mol	Joback Calculated Property
ΔfusH°	53.45	kJ/mol	Joback Calculated Property
ΔvapH°	86.09	kJ/mol	Joback Calculated Property
log10WS	-6.60		Crippen Calculated Property
logPoct/wat	5.678		Crippen Calculated Property
McVol	341.210	ml/mol	McGowan Calculated Property
Pc	1007.81	kPa	Joback Calculated Property
Inp	[2472.00; 2472.00]
Inp	2472.00		NIST
Inp	2472.00		NIST
Tboil	885.90	K	Joback Calculated Property
Tc	1086.86	K	Joback Calculated Property
Tfus	554.39	K	Joback Calculated Property
Vc	1.315	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1103.90; 1195.64]	J/mol×K	[885.90; 1086.86]
Cp,gas	1103.90	J/mol×K	885.90	Joback Calculated Property
Cp,gas	1122.33	J/mol×K	919.39	Joback Calculated Property
Cp,gas	1139.47	J/mol×K	952.89	Joback Calculated Property
Cp,gas	1155.35	J/mol×K	986.38	Joback Calculated Property
Cp,gas	1169.99	J/mol×K	1019.87	Joback Calculated Property
Cp,gas	1183.41	J/mol×K	1053.37	Joback Calculated Property
Cp,gas	1195.64	J/mol×K	1086.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isobutyl 2-methyloct-5-yn-4-yl ester.

Sources

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

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