Chemical Properties of Fumaric acid, 2,5-dichlorophenyl hex-4-yn-3-yl ester

InChI

InChI=1S/C16H14Cl2O4/c1-3-5-12(4-2)21-15(19)8-9-16(20)22-14-10-11(17)6-7-13(14)18/h6-10,12H,4H2,1-2H3/b9-8+

InChI Key

VEILIVFQJKAUJR-CMDGGOBGSA-N

Formula

C16H14Cl2O4

SMILES

CC#CC(CC)OC(=O)C=CC(=O)Oc1cc(Cl)ccc1Cl

Molecular Weight¹

341.19

• 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°	-34.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-296.82	kJ/mol	Joback Calculated Property
ΔfusH°	44.23	kJ/mol	Joback Calculated Property
ΔvapH°	83.61	kJ/mol	Joback Calculated Property
log10WS	-5.13		Crippen Calculated Property
logPoct/wat	3.800		Crippen Calculated Property
McVol	239.000	ml/mol	McGowan Calculated Property
Pc	2038.23	kPa	Joback Calculated Property
Inp	[2332.00; 2332.00]
Inp	2332.00		NIST
Inp	2332.00		NIST
Tboil	842.28	K	Joback Calculated Property
Tc	1079.45	K	Joback Calculated Property
Tfus	611.72	K	Joback Calculated Property
Vc	0.905	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[620.10; 675.10]	J/mol×K	[842.28; 1079.45]
Cp,gas	620.10	J/mol×K	842.28	Joback Calculated Property
Cp,gas	631.77	J/mol×K	881.81	Joback Calculated Property
Cp,gas	642.41	J/mol×K	921.34	Joback Calculated Property
Cp,gas	652.03	J/mol×K	960.86	Joback Calculated Property
Cp,gas	660.67	J/mol×K	1000.39	Joback Calculated Property
Cp,gas	668.35	J/mol×K	1039.92	Joback Calculated Property
Cp,gas	675.10	J/mol×K	1079.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,5-dichlorophenyl hex-4-yn-3-yl ester.

Sources

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

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