Chemical Properties of Fumaric acid, 4-bromophenyl 3-methylbut-2-en-1-yl ester

InChI

InChI=1S/C15H15BrO4/c1-11(2)9-10-19-14(17)7-8-15(18)20-13-5-3-12(16)4-6-13/h3-9H,10H2,1-2H3/b8-7+

InChI Key

GOEXWHDUBBXHRQ-BQYQJAHWSA-N

Formula

C15H15BrO4

SMILES

CC(C)=CCOC(=O)C=CC(=O)Oc1ccc(Br)cc1

Molecular Weight¹

339.18

• 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	0.7046		Relay (1.0) Calculated Property
ΔfG°	-123.43	kJ/mol	Joback Calculated Property
ΔfH°gas	-535.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.21	kJ/mol	Joback Calculated Property
ΔvapH°	93.48	kJ/mol	Relay (1.0) Calculated Property
IE	8.61	eV	Relay (1.0) Calculated Property
log10WS	-5.36		Relay (1.0) Calculated Property
logPoct/wat	3.420		Crippen Calculated Property
McVol	222.230	ml/mol	McGowan Calculated Property
Pc	2329.27	kPa	Joback Calculated Property
Inp	[2273.00; 2273.00]
Inp	2273.00		NIST
Inp	2273.00		NIST
Tboil	620.02	K	Relay (1.0) Calculated Property
Tc	825.99	K	Relay (1.0) Calculated Property
Tfus	340.03	K	Relay (1.0) Calculated Property
Vc	0.754	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[579.84; 641.14]	J/mol×K	[801.20; 1031.78]
Cp,gas	579.84	J/mol×K	801.20	Joback Calculated Property
Cp,gas	592.13	J/mol×K	839.63	Joback Calculated Property
Cp,gas	603.52	J/mol×K	878.06	Joback Calculated Property
Cp,gas	614.06	J/mol×K	916.49	Joback Calculated Property
Cp,gas	623.80	J/mol×K	954.92	Joback Calculated Property
Cp,gas	632.81	J/mol×K	993.35	Joback Calculated Property
Cp,gas	641.14	J/mol×K	1031.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 4-bromophenyl 3-methylbut-2-en-1-yl ester.

Sources

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

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