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

InChI

InChI=1S/C21H36O4/c1-4-6-7-12-15-18-24-20(22)16-13-10-8-9-11-14-17-21(23)25-19(3)5-2/h2,19H,4,6-18H2,1,3H3

InChI Key

ZWUGXFSXWITRHH-UHFFFAOYSA-N

Formula

C21H36O4

SMILES

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

Molecular Weight¹

352.51

• 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°	-121.27	kJ/mol	Joback Calculated Property
ΔfH°gas	-679.75	kJ/mol	Joback Calculated Property
ΔfusH°	55.17	kJ/mol	Joback Calculated Property
ΔvapH°	80.12	kJ/mol	Joback Calculated Property
log10WS	-6.24		Crippen Calculated Property
logPoct/wat	5.186		Crippen Calculated Property
McVol	313.030	ml/mol	McGowan Calculated Property
Pc	1121.55	kPa	Joback Calculated Property
Inp	[2391.00; 2391.00]
Inp	2391.00		NIST
Inp	2391.00		NIST
Tboil	822.14	K	Joback Calculated Property
Tc	1010.84	K	Joback Calculated Property
Tfus	502.72	K	Joback Calculated Property
Vc	1.216	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[974.11; 1064.90]	J/mol×K	[822.14; 1010.84]
Cp,gas	974.11	J/mol×K	822.14	Joback Calculated Property
Cp,gas	991.77	J/mol×K	853.59	Joback Calculated Property
Cp,gas	1008.39	J/mol×K	885.04	Joback Calculated Property
Cp,gas	1023.99	J/mol×K	916.49	Joback Calculated Property
Cp,gas	1038.59	J/mol×K	947.94	Joback Calculated Property
Cp,gas	1052.22	J/mol×K	979.39	Joback Calculated Property
Cp,gas	1064.90	J/mol×K	1010.84	Joback Calculated Property

Similar Compounds

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

Sources

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

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