Chemical Properties of 4-Butylbenzoic acid, but-3-yn-2-yl ester

InChI

InChI=1S/C15H18O2/c1-4-6-7-13-8-10-14(11-9-13)15(16)17-12(3)5-2/h2,8-12H,4,6-7H2,1,3H3

InChI Key

WDPXNICGYXUUQU-UHFFFAOYSA-N

Formula

C15H18O2

SMILES

C#CC(C)OC(=O)c1ccc(CCCC)cc1

Molecular Weight¹

230.30

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	32.08	kJ/mol	Joback Calculated Property
IE	9.23	eV	Relay (1.0) Calculated Property
logPoct/wat	3.208		Crippen Calculated Property
McVol	197.290	ml/mol	McGowan Calculated Property
Inp	[1715.00; 1715.00]
Inp	1715.00		NIST
Inp	1715.00		NIST
Tboil	564.34	K	Relay (1.0) Calculated Property
Tfus	276.49	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[496.44; 579.50]	J/mol×K	[622.36; 834.80]
Cp,gas	496.44	J/mol×K	622.36	Joback Calculated Property
Cp,gas	512.72	J/mol×K	657.77	Joback Calculated Property
Cp,gas	527.98	J/mol×K	693.17	Joback Calculated Property
Cp,gas	542.25	J/mol×K	728.58	Joback Calculated Property
Cp,gas	555.58	J/mol×K	763.99	Joback Calculated Property
Cp,gas	567.98	J/mol×K	799.40	Joback Calculated Property
Cp,gas	579.50	J/mol×K	834.80	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
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