Chemical Properties of Glutaric acid, but-3-yn-2-yl 4-bromo-2-methoxyphenyl ester

InChI

InChI=1S/C16H17BrO5/c1-4-11(2)21-15(18)6-5-7-16(19)22-13-9-8-12(17)10-14(13)20-3/h1,8-11H,5-7H2,2-3H3

InChI Key

KVIYKGVJSWAXFQ-UHFFFAOYSA-N

Formula

C16H17BrO5

SMILES

C#CC(C)OC(=O)CCCC(=O)Oc1ccc(Br)cc1OC

Molecular Weight¹

369.21

• 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	0.7805		Relay (... Calculated Property
ΔfG°	-160.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-607.59	kJ/mol	Relay (... Calculated Property
ΔfusH°	41.96	kJ/mol	Joback Calculated Property
ΔvapH°	96.45	kJ/mol	Relay (... Calculated Property
IE	8.30	eV	Relay (... Calculated Property
log10WS	-4.09		Relay (... Calculated Property
logPoct/wat	3.098		Crippen Calculated Property
McVol	242.190	ml/mol	McGowan Calculated Property
Pc	2157.31	kPa	Joback Calculated Property
Inp	[2348.00; 2348.00]
Inp	2348.00		NIST
Inp	2348.00		NIST
Tboil	644.75	K	Relay (... Calculated Property
Tc	848.08	K	Relay (... Calculated Property
Tfus	355.40	K	Relay (... Calculated Property
Vc	0.842	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[659.10; 716.74]	J/mol×K	[832.96; 1056.86]
Cp,gas	659.10	J/mol×K	832.96	Joback Calculated Property
Cp,gas	671.32	J/mol×K	870.28	Joback Calculated Property
Cp,gas	682.49	J/mol×K	907.59	Joback Calculated Property
Cp,gas	692.61	J/mol×K	944.91	Joback Calculated Property
Cp,gas	701.69	J/mol×K	982.23	Joback Calculated Property
Cp,gas	709.72	J/mol×K	1019.55	Joback Calculated Property
Cp,gas	716.74	J/mol×K	1056.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, but-3-yn-2-yl 4-bromo-2-methoxyphenyl ester.

Sources

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

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