Chemical Properties of 4-Ethylbenzoic acid, hex-4-yn-3-yl ester

InChI

InChI=1S/C15H18O2/c1-4-7-14(6-3)17-15(16)13-10-8-12(5-2)9-11-13/h8-11,14H,5-6H2,1-3H3

InChI Key

ILJACNQHGIRAAX-UHFFFAOYSA-N

Formula

C15H18O2

SMILES

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

Molecular Weight¹

230.30

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[268.11; 619.15]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.09320e+01
Coefficient B			1.09176e+00
Coefficient C			-5.72820e-04
Coefficient D			8.92800e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	268.11	J/mol×K	273.00	Calculated Property
Cp,gas	329.43	J/mol×K	353.78	Calculated Property
Cp,gas	384.52	J/mol×K	434.56	Calculated Property
Cp,gas	433.65	J/mol×K	515.33	Calculated Property
Cp,gas	477.10	J/mol×K	596.11	Calculated Property
Cp,gas	515.17	J/mol×K	676.89	Calculated Property
Cp,gas	548.12	J/mol×K	757.67	Calculated Property
Cp,gas	576.25	J/mol×K	838.44	Calculated Property
Cp,gas	599.83	J/mol×K	919.22	Calculated Property
Cp,gas	619.15	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Ethylbenzoic acid, hex-4-yn-3-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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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