Chemical Properties of Fumaric acid, 3-methylbutyl hex-4-yn-3-yl ester

InChI

InChI=1S/C15H22O4/c1-5-7-13(6-2)19-15(17)9-8-14(16)18-11-10-12(3)4/h8-9,12-13H,6,10-11H2,1-4H3/b9-8+

InChI Key

SONHRYHTAHHGHU-CMDGGOBGSA-N

Formula

C15H22O4

SMILES

CC#CC(CC)OC(=O)C=CC(=O)OCCC(C)C

Molecular Weight¹

266.33

• 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	0.6428		Relay (... Calculated Property
ΔfG°	-114.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-608.25	kJ/mol	Relay (... Calculated Property
ΔfusH°	36.46	kJ/mol	Joback Calculated Property
ΔvapH°	78.99	kJ/mol	Relay (... Calculated Property
IE	9.68	eV	Relay (... Calculated Property
log10WS	-4.08		Relay (... Calculated Property
logPoct/wat	2.477		Crippen Calculated Property
McVol	224.190	ml/mol	McGowan Calculated Property
Pc	1829.41	kPa	Joback Calculated Property
Inp	[1816.00; 1816.00]
Inp	1816.00		NIST
Inp	1816.00		NIST
Tboil	543.35	K	Relay (... Calculated Property
Tc	727.85	K	Relay (... Calculated Property
Tfus	278.22	K	Relay (... Calculated Property
Vc	0.779	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[610.66; 691.09]	J/mol×K	[707.46; 909.43]
Cp,gas	610.66	J/mol×K	707.46	Joback Calculated Property
Cp,gas	626.20	J/mol×K	741.12	Joback Calculated Property
Cp,gas	640.87	J/mol×K	774.78	Joback Calculated Property
Cp,gas	654.68	J/mol×K	808.44	Joback Calculated Property
Cp,gas	667.64	J/mol×K	842.10	Joback Calculated Property
Cp,gas	679.78	J/mol×K	875.77	Joback Calculated Property
Cp,gas	691.09	J/mol×K	909.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 3-methylbutyl hex-4-yn-3-yl ester.

Sources

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

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