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

InChI

InChI=1S/C16H15BrO4/c1-3-5-13(4-2)20-15(18)10-11-16(19)21-14-8-6-12(17)7-9-14/h6-11,13H,4H2,1-2H3/b11-10+

InChI Key

QBCNXANJJMVLJA-ZHACJKMWSA-N

Formula

C16H15BrO4

SMILES

CC#CC(CC)OC(=O)C=CC(=O)Oc1ccc(Br)cc1

Molecular Weight¹

351.19

• 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°	13.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-227.54	kJ/mol	Joback Calculated Property
ΔfusH°	41.51	kJ/mol	Joback Calculated Property
ΔvapH°	80.62	kJ/mol	Joback Calculated Property
log10WS	-4.92		Crippen Calculated Property
logPoct/wat	3.256		Crippen Calculated Property
McVol	232.020	ml/mol	McGowan Calculated Property
Pc	2363.37	kPa	Joback Calculated Property
Inp	[2331.00; 2331.00]
Inp	2331.00		NIST
Inp	2331.00		NIST
Tboil	828.60	K	Joback Calculated Property
Tc	1069.41	K	Joback Calculated Property
Tfus	599.16	K	Joback Calculated Property
Vc	0.870	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[609.90; 670.00]	J/mol×K	[828.60; 1069.41]
Cp,gas	609.90	J/mol×K	828.60	Joback Calculated Property
Cp,gas	622.39	J/mol×K	868.73	Joback Calculated Property
Cp,gas	633.84	J/mol×K	908.87	Joback Calculated Property
Cp,gas	644.28	J/mol×K	949.00	Joback Calculated Property
Cp,gas	653.76	J/mol×K	989.14	Joback Calculated Property
Cp,gas	662.32	J/mol×K	1029.27	Joback Calculated Property
Cp,gas	670.00	J/mol×K	1069.41	Joback Calculated Property

Similar Compounds

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

Sources

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

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