Chemical Properties of 4-Fluorobenzoic acid, tridec-2-ynyl ester

InChI

InChI=1S/C20H27FO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-20(22)18-13-15-19(21)16-14-18/h13-16H,2-10,17H2,1H3

InChI Key

SAHAAPVMFZROLR-UHFFFAOYSA-N

Formula

C20H27FO2

SMILES

CCCCCCCCCCC#CCOC(=O)c1ccc(F)cc1

Molecular Weight¹

318.43

• 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	0.8372		Relay (1.0) Calculated Property
ΔfusH°	51.78	kJ/mol	Joback Calculated Property
IE	9.02	eV	Relay (1.0) Calculated Property
log10WS	-6.92		Relay (1.0) Calculated Property
logPoct/wat	5.517		Crippen Calculated Property
McVol	269.510	ml/mol	McGowan Calculated Property
Pc	1369.71	kPa	Joback Calculated Property
Inp	[2254.00; 2254.00]
Inp	2254.00		NIST
Inp	2254.00		NIST
Tboil	613.16	K	Relay (1.0) Calculated Property
Tc	825.22	K	Relay (1.0) Calculated Property
Tfus	293.09	K	Relay (1.0) Calculated Property
Vc	0.989	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	[779.24; 867.55]	J/mol×K	[755.35; 952.71]
Cp,gas	779.24	J/mol×K	755.35	Joback Calculated Property
Cp,gas	796.51	J/mol×K	788.24	Joback Calculated Property
Cp,gas	812.71	J/mol×K	821.14	Joback Calculated Property
Cp,gas	827.89	J/mol×K	854.03	Joback Calculated Property
Cp,gas	842.06	J/mol×K	886.92	Joback Calculated Property
Cp,gas	855.27	J/mol×K	919.82	Joback Calculated Property
Cp,gas	867.55	J/mol×K	952.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Fluorobenzoic acid, tridec-2-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.
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