Chemical Properties of Fumaric acid, 3-phenylpropyl tridec-2-yn-1-yl ester

InChI

InChI=1S/C26H36O4/c1-2-3-4-5-6-7-8-9-10-11-15-22-29-25(27)20-21-26(28)30-23-16-19-24-17-13-12-14-18-24/h12-14,17-18,20-21H,2-10,16,19,22-23H2,1H3/b21-20+

InChI Key

UVRMUMLPAFYPES-QZQOTICOSA-N

Formula

C26H36O4

SMILES

CCCCCCCCCCC#CCOC(=O)C=CC(=O)OCCCc1ccccc1

Molecular Weight¹

412.56

• 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	1.0517		Relay (... Calculated Property
ΔfG°	95.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-580.82	kJ/mol	Relay (... Calculated Property
ΔfusH°	66.03	kJ/mol	Joback Calculated Property
ΔvapH°	129.44	kJ/mol	Relay (... Calculated Property
IE	8.94	eV	Relay (... Calculated Property
log10WS	-7.36		Relay (... Calculated Property
logPoct/wat	5.796		Crippen Calculated Property
McVol	355.420	ml/mol	McGowan Calculated Property
Pc	1054.83	kPa	Joback Calculated Property
Inp	[3098.00; 3098.00]
Inp	3098.00		NIST
Inp	3098.00		NIST
Tboil	678.74	K	Relay (... Calculated Property
Tc	887.65	K	Relay (... Calculated Property
Tfus	311.26	K	Relay (... Calculated Property
Vc	1.274	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1159.54; 1238.65]	J/mol×K	[986.70; 1209.16]
Cp,gas	1159.54	J/mol×K	986.70	Joback Calculated Property
Cp,gas	1175.74	J/mol×K	1023.78	Joback Calculated Property
Cp,gas	1190.63	J/mol×K	1060.85	Joback Calculated Property
Cp,gas	1204.31	J/mol×K	1097.93	Joback Calculated Property
Cp,gas	1216.82	J/mol×K	1135.01	Joback Calculated Property
Cp,gas	1228.25	J/mol×K	1172.08	Joback Calculated Property
Cp,gas	1238.65	J/mol×K	1209.16	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 3-phenylpropyl tridec-2-yn-1-yl ester.

Sources

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

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