Chemical Properties of Fumaric acid, 2,4,6-trichlorophenyl hex-4-yn-3-yl ester

InChI

InChI=1S/C16H13Cl3O4/c1-3-5-11(4-2)22-14(20)6-7-15(21)23-16-12(18)8-10(17)9-13(16)19/h6-9,11H,4H2,1-2H3/b7-6+

InChI Key

IRZKPHVZWFPEKE-VOTSOKGWSA-N

Formula

C16H13Cl3O4

SMILES

CC#CC(CC)OC(=O)C=CC(=O)Oc1c(Cl)cc(Cl)cc1Cl

Molecular Weight¹

375.63

• 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°	-55.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-324.03	kJ/mol	Joback Calculated Property
ΔfusH°	48.04	kJ/mol	Joback Calculated Property
ΔvapH°	88.66	kJ/mol	Joback Calculated Property
log10WS	-5.81		Crippen Calculated Property
logPoct/wat	4.454		Crippen Calculated Property
McVol	251.240	ml/mol	McGowan Calculated Property
Pc	1945.79	kPa	Joback Calculated Property
Inp	[2422.00; 2422.00]
Inp	2422.00		NIST
Inp	2422.00		NIST
Tboil	884.69	K	Joback Calculated Property
Tc	1125.05	K	Joback Calculated Property
Tfus	654.16	K	Joback Calculated Property
Vc	0.955	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[638.64; 686.06]	J/mol×K	[884.69; 1125.05]
Cp,gas	638.64	J/mol×K	884.69	Joback Calculated Property
Cp,gas	649.05	J/mol×K	924.75	Joback Calculated Property
Cp,gas	658.42	J/mol×K	964.81	Joback Calculated Property
Cp,gas	666.79	J/mol×K	1004.87	Joback Calculated Property
Cp,gas	674.17	J/mol×K	1044.93	Joback Calculated Property
Cp,gas	680.58	J/mol×K	1084.99	Joback Calculated Property
Cp,gas	686.06	J/mol×K	1125.05	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,4,6-trichlorophenyl hex-4-yn-3-yl ester.

Sources

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

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