Chemical Properties of Fumaric acid, 4-bromophenyl 2-methylpent-3-yl ester

InChI

InChI=1S/C16H19BrO4/c1-4-14(11(2)3)21-16(19)10-9-15(18)20-13-7-5-12(17)6-8-13/h5-11,14H,4H2,1-3H3/b10-9+

InChI Key

PQSLNALBKWVLOB-MDZDMXLPSA-N

Formula

C16H19BrO4

SMILES

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

Molecular Weight¹

355.22

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	0.7525		Relay (1.0) Calculated Property
ΔfG°	-191.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-661.33	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.86	kJ/mol	Joback Calculated Property
ΔvapH°	91.57	kJ/mol	Relay (1.0) Calculated Property
IE	8.80	eV	Relay (1.0) Calculated Property
log10WS	-5.32		Relay (1.0) Calculated Property
logPoct/wat	3.888		Crippen Calculated Property
McVol	240.620	ml/mol	McGowan Calculated Property
Pc	2049.31	kPa	Joback Calculated Property
Inp	[2244.00; 2244.00]
Inp	2244.00		NIST
Inp	2244.00		NIST
Tboil	623.00	K	Relay (1.0) Calculated Property
Tc	823.86	K	Relay (1.0) Calculated Property
Tfus	329.76	K	Relay (1.0) Calculated Property
Vc	0.815	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[662.43; 727.90]	J/mol×K	[819.16; 1043.54]
Cp,gas	662.43	J/mol×K	819.16	Joback Calculated Property
Cp,gas	675.80	J/mol×K	856.56	Joback Calculated Property
Cp,gas	688.14	J/mol×K	893.95	Joback Calculated Property
Cp,gas	699.47	J/mol×K	931.35	Joback Calculated Property
Cp,gas	709.85	J/mol×K	968.75	Joback Calculated Property
Cp,gas	719.31	J/mol×K	1006.15	Joback Calculated Property
Cp,gas	727.90	J/mol×K	1043.54	Joback Calculated Property
η	[0.0000564; 0.0006886]	Pa×s	[478.06; 819.16]
η	0.0006886	Pa×s	478.06	Joback Calculated Property
η	0.0003636	Pa×s	534.91	Joback Calculated Property
η	0.0002171	Pa×s	591.76	Joback Calculated Property
η	0.0001419	Pa×s	648.61	Joback Calculated Property
η	0.0000993	Pa×s	705.46	Joback Calculated Property
η	0.0000733	Pa×s	762.31	Joback Calculated Property
η	0.0000564	Pa×s	819.16	Joback Calculated Property

Similar Compounds

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

Sources

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

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