Chemical Properties of Sebacic acid, isohexyl non-5-yn-3-yl ester

InChI

InChI=1S/C25H44O4/c1-5-7-8-13-18-23(6-2)29-25(27)20-15-12-10-9-11-14-19-24(26)28-21-16-17-22(3)4/h22-23H,5-7,9-12,14-21H2,1-4H3

InChI Key

SCAKKVPIUAWGRZ-UHFFFAOYSA-N

Formula

C25H44O4

SMILES

CCCC#CCC(CC)OC(=O)CCCCCCCCC(=O)OCCCC(C)C

Molecular Weight¹

408.61

• 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°	-110.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-787.19	kJ/mol	Joback Calculated Property
ΔfusH°	62.16	kJ/mol	Joback Calculated Property
ΔvapH°	90.93	kJ/mol	Joback Calculated Property
log10WS	-7.68		Crippen Calculated Property
logPoct/wat	6.602		Crippen Calculated Property
McVol	369.390	ml/mol	McGowan Calculated Property
Pc	891.07	kPa	Joback Calculated Property
Inp	[2743.00; 2743.00]
Inp	2743.00		NIST
Inp	2743.00		NIST
Tboil	932.10	K	Joback Calculated Property
Tc	1141.17	K	Joback Calculated Property
Tfus	591.93	K	Joback Calculated Property
Vc	1.433	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1228.36; 1321.53]	J/mol×K	[932.10; 1141.17]
Cp,gas	1228.36	J/mol×K	932.10	Joback Calculated Property
Cp,gas	1247.39	J/mol×K	966.95	Joback Calculated Property
Cp,gas	1264.96	J/mol×K	1001.79	Joback Calculated Property
Cp,gas	1281.13	J/mol×K	1036.64	Joback Calculated Property
Cp,gas	1295.93	J/mol×K	1071.48	Joback Calculated Property
Cp,gas	1309.38	J/mol×K	1106.33	Joback Calculated Property
Cp,gas	1321.53	J/mol×K	1141.17	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isohexyl non-5-yn-3-yl ester.

Sources

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

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