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

InChI

InChI=1S/C12H9FO2/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h1,3-8H,9H2

InChI Key

HSRWSEMQKACRHZ-UHFFFAOYSA-N

Formula

C12H9FO2

SMILES

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

Molecular Weight¹

204.20

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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

Property	Value	Unit	Source
ΔfusH°	31.11	kJ/mol	Joback Calculated Property
logPoct/wat	2.172		Crippen Calculated Property
McVol	152.490	ml/mol	McGowan Calculated Property
Inp	[1460.00; 1460.00]
Inp	1460.00		NIST
Inp	1460.00		NIST
Tboil	529.37	K	Relay (1.0) Calculated Property
Tfus	339.17	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, 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	[204.69; 443.77]	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			3.47100e+00
Coefficient B			8.88500e-01
Coefficient C			-5.94690e-04
Coefficient D			1.46490e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	204.69	J/mol×K	273.00	Calculated Property
Cp,gas	249.86	J/mol×K	353.78	Calculated Property
Cp,gas	289.29	J/mol×K	434.56	Calculated Property
Cp,gas	323.46	J/mol×K	515.33	Calculated Property
Cp,gas	352.82	J/mol×K	596.11	Calculated Property
Cp,gas	377.84	J/mol×K	676.89	Calculated Property
Cp,gas	398.99	J/mol×K	757.67	Calculated Property
Cp,gas	416.71	J/mol×K	838.44	Calculated Property
Cp,gas	431.49	J/mol×K	919.22	Calculated Property
Cp,gas	443.77	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Fluorobenzoic acid, pent-2-en-4-ynyl 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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