Chemical Properties of Sebacic acid, but-3-yn-2-yl isohexyl ester

InChI

InChI=1S/C20H34O4/c1-5-18(4)24-20(22)15-11-9-7-6-8-10-14-19(21)23-16-12-13-17(2)3/h1,17-18H,6-16H2,2-4H3

InChI Key

AOCYHYCWKKKTCX-UHFFFAOYSA-N

Formula

C20H34O4

SMILES

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

Molecular Weight¹

338.48

• 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°	-132.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-664.39	kJ/mol	Joback Calculated Property
ΔfusH°	49.06	kJ/mol	Joback Calculated Property
ΔvapH°	77.51	kJ/mol	Joback Calculated Property
log10WS	-5.58		Crippen Calculated Property
logPoct/wat	4.652		Crippen Calculated Property
McVol	298.940	ml/mol	McGowan Calculated Property
Pc	1203.96	kPa	Joback Calculated Property
Inp	[2260.00; 2260.00]
Inp	2260.00		NIST
Inp	2260.00		NIST
Tboil	798.82	K	Joback Calculated Property
Tc	986.75	K	Joback Calculated Property
Tfus	476.45	K	Joback Calculated Property
Vc	1.153	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[914.74; 1004.54]	J/mol×K	[798.82; 986.75]
Cp,gas	914.74	J/mol×K	798.82	Joback Calculated Property
Cp,gas	932.17	J/mol×K	830.14	Joback Calculated Property
Cp,gas	948.59	J/mol×K	861.46	Joback Calculated Property
Cp,gas	964.01	J/mol×K	892.78	Joback Calculated Property
Cp,gas	978.46	J/mol×K	924.11	Joback Calculated Property
Cp,gas	991.96	J/mol×K	955.43	Joback Calculated Property
Cp,gas	1004.54	J/mol×K	986.75	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, but-3-yn-2-yl isohexyl ester.

Sources

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

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