Chemical Properties of Fumaric acid, 2,4,4-trimethylpentyl hex-4-yn-3-yl ester

InChI

InChI=1S/C18H28O4/c1-7-9-15(8-2)22-17(20)11-10-16(19)21-13-14(3)12-18(4,5)6/h10-11,14-15H,8,12-13H2,1-6H3/b11-10+

InChI Key

YDESRAGTKNNVKN-ZHACJKMWSA-N

Formula

C18H28O4

SMILES

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

Molecular Weight¹

308.41

• 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	0.6742		Relay (... Calculated Property
ΔfG°	-86.18	kJ/mol	Joback Calculated Property
ΔfH°gas	-699.44	kJ/mol	Relay (... Calculated Property
ΔfusH°	36.81	kJ/mol	Joback Calculated Property
ΔvapH°	82.73	kJ/mol	Relay (... Calculated Property
IE	9.36	eV	Relay (... Calculated Property
log10WS	-5.07		Relay (... Calculated Property
logPoct/wat	3.503		Crippen Calculated Property
McVol	266.460	ml/mol	McGowan Calculated Property
Pc	1471.36	kPa	Joback Calculated Property
Inp	[2002.00; 2002.00]
Inp	2002.00		NIST
Inp	2002.00		NIST
Tboil	566.74	K	Relay (... Calculated Property
Tc	750.03	K	Relay (... Calculated Property
Tfus	316.05	K	Relay (... Calculated Property
Vc	0.915	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[779.96; 866.43]	J/mol×K	[772.87; 977.74]
Cp,gas	779.96	J/mol×K	772.87	Joback Calculated Property
Cp,gas	796.84	J/mol×K	807.02	Joback Calculated Property
Cp,gas	812.68	J/mol×K	841.16	Joback Calculated Property
Cp,gas	827.52	J/mol×K	875.31	Joback Calculated Property
Cp,gas	841.40	J/mol×K	909.45	Joback Calculated Property
Cp,gas	854.35	J/mol×K	943.60	Joback Calculated Property
Cp,gas	866.43	J/mol×K	977.74	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,4,4-trimethylpentyl 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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