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

InChI

InChI=1S/C14H9Cl3O4/c1-3-8(2)20-12(18)4-5-13(19)21-14-10(16)6-9(15)7-11(14)17/h1,4-8H,2H3/b5-4+

InChI Key

OYOKCQOUIWZOIO-SNAWJCMRSA-N

Formula

C14H9Cl3O4

SMILES

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

Molecular Weight¹

347.58

• 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°	-52.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-263.15	kJ/mol	Joback Calculated Property
ΔfusH°	42.71	kJ/mol	Joback Calculated Property
ΔvapH°	81.92	kJ/mol	Joback Calculated Property
log10WS	-4.97		Crippen Calculated Property
logPoct/wat	3.673		Crippen Calculated Property
McVol	223.060	ml/mol	McGowan Calculated Property
Pc	2295.91	kPa	Joback Calculated Property
Inp	[2155.00; 2155.00]
Inp	2155.00		NIST
Inp	2155.00		NIST
Tboil	820.05	K	Joback Calculated Property
Tc	1059.44	K	Joback Calculated Property
Tfus	572.49	K	Joback Calculated Property
Vc	0.843	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[530.24; 574.38]	J/mol×K	[820.05; 1059.44]
Cp,gas	530.24	J/mol×K	820.05	Joback Calculated Property
Cp,gas	539.66	J/mol×K	859.95	Joback Calculated Property
Cp,gas	548.21	J/mol×K	899.85	Joback Calculated Property
Cp,gas	555.94	J/mol×K	939.75	Joback Calculated Property
Cp,gas	562.85	J/mol×K	979.64	Joback Calculated Property
Cp,gas	568.99	J/mol×K	1019.54	Joback Calculated Property
Cp,gas	574.38	J/mol×K	1059.44	Joback Calculated Property

Similar Compounds

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

Sources

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

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