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

InChI

InChI=1S/C16H18O2/c1-3-5-7-13-18-16(17)15-11-9-14(10-12-15)8-6-4-2/h1,5,7,9-12H,4,6,8,13H2,2H3/b7-5+

InChI Key

JKKNXQJVFQVSHN-FNORWQNLSA-N

Formula

C16H18O2

SMILES

C#C/C=C/COC(=O)c1ccc(CCCC)cc1

Molecular Weight¹

242.32

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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	0.5990		Relay (1.0) Calculated Property
ΔfusH°	36.81	kJ/mol	Joback Calculated Property
IE	8.86	eV	Relay (1.0) Calculated Property
log10WS	-5.43		Relay (1.0) Calculated Property
logPoct/wat	3.375		Crippen Calculated Property
McVol	207.080	ml/mol	McGowan Calculated Property
Pc	2081.22	kPa	Joback Calculated Property
Inp	[1953.90; 1953.90]
Inp	1953.90		NIST
Inp	1953.90		NIST
Tboil	593.54	K	Relay (1.0) Calculated Property
Tc	798.49	K	Relay (1.0) Calculated Property
Tfus	317.38	K	Relay (1.0) Calculated Property
Vc	0.712	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[530.93; 610.67]	J/mol×K	[667.71; 882.93]
Cp,gas	530.93	J/mol×K	667.71	Joback Calculated Property
Cp,gas	546.48	J/mol×K	703.58	Joback Calculated Property
Cp,gas	561.06	J/mol×K	739.45	Joback Calculated Property
Cp,gas	574.71	J/mol×K	775.32	Joback Calculated Property
Cp,gas	587.50	J/mol×K	811.19	Joback Calculated Property
Cp,gas	599.47	J/mol×K	847.06	Joback Calculated Property
Cp,gas	610.67	J/mol×K	882.93	Joback Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.