Chemical Properties of 4-Bromobenzoic acid, pent-2-en-4-ynyl ester

InChI

InChI=1S/C12H9BrO2/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h1,3-8H,9H2

InChI Key

CPXXHMQKYYUPHF-UHFFFAOYSA-N

Formula

C12H9BrO2

SMILES

C#CC=CCOC(=O)c1ccc(Br)cc1

Molecular Weight¹

265.10

• 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°	236.63	kJ/mol	Joback Calculated Property
ΔfH°gas	124.70	kJ/mol	Joback Calculated Property
ΔfusH°	31.74	kJ/mol	Joback Calculated Property
ΔvapH°	60.65	kJ/mol	Joback Calculated Property
log10WS	-4.20		Crippen Calculated Property
logPoct/wat	2.795		Crippen Calculated Property
McVol	168.220	ml/mol	McGowan Calculated Property
Pc	3306.75	kPa	Joback Calculated Property
Inp	[1735.00; 1735.00]
Inp	1735.00		NIST
Inp	1735.00		NIST
Tboil	642.35	K	Joback Calculated Property
Tc	886.45	K	Joback Calculated Property
Tfus	437.79	K	Joback Calculated Property
Vc	0.627	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[368.33; 426.02]	J/mol×K	[642.35; 886.45]
Cp,gas	368.33	J/mol×K	642.35	Joback Calculated Property
Cp,gas	379.95	J/mol×K	683.03	Joback Calculated Property
Cp,gas	390.68	J/mol×K	723.72	Joback Calculated Property
Cp,gas	400.58	J/mol×K	764.40	Joback Calculated Property
Cp,gas	409.73	J/mol×K	805.08	Joback Calculated Property
Cp,gas	418.19	J/mol×K	845.77	Joback Calculated Property
Cp,gas	426.02	J/mol×K	886.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Bromobenzoic acid, pent-2-en-4-ynyl ester.

Sources

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

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