Chemical Properties of Sebacic acid, 2,6-dimethylnon-1-en-3-yn-5-yl isobutyl ester

InChI

InChI=1S/C25H42O4/c1-7-14-22(6)23(18-17-20(2)3)29-25(27)16-13-11-9-8-10-12-15-24(26)28-19-21(4)5/h21-23H,2,7-16,19H2,1,3-6H3

InChI Key

SFXYSQLVMVLFIT-UHFFFAOYSA-N

Formula

C25H42O4

SMILES

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

Molecular Weight¹

406.60

• 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	0.9657		Relay (... Calculated Property
ΔfG°	-33.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-808.69	kJ/mol	Relay (... Calculated Property
ΔfusH°	56.04	kJ/mol	Joback Calculated Property
ΔvapH°	104.87	kJ/mol	Relay (... Calculated Property
IE	8.85	eV	Relay (... Calculated Property
log10WS	-5.94		Relay (... Calculated Property
logPoct/wat	6.234		Crippen Calculated Property
McVol	365.090	ml/mol	McGowan Calculated Property
Pc	921.06	kPa	Joback Calculated Property
Inp	[2585.00; 2585.00]
Inp	2585.00		NIST
Inp	2585.00		NIST
Tboil	632.30	K	Relay (... Calculated Property
Tc	809.52	K	Relay (... Calculated Property
Tfus	285.78	K	Relay (... Calculated Property
Vc	1.326	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1199.11; 1290.38]	J/mol×K	[928.22; 1136.87]
Cp,gas	1199.11	J/mol×K	928.22	Joback Calculated Property
Cp,gas	1217.65	J/mol×K	962.99	Joback Calculated Property
Cp,gas	1234.80	J/mol×K	997.77	Joback Calculated Property
Cp,gas	1250.61	J/mol×K	1032.54	Joback Calculated Property
Cp,gas	1265.12	J/mol×K	1067.32	Joback Calculated Property
Cp,gas	1278.36	J/mol×K	1102.09	Joback Calculated Property
Cp,gas	1290.38	J/mol×K	1136.87	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 2,6-dimethylnon-1-en-3-yn-5-yl isobutyl ester.

Sources

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

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