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

InChI

InChI=1S/C11H9FO2/c1-3-8(2)14-11(13)9-6-4-5-7-10(9)12/h1,4-8H,2H3

InChI Key

NETSIZKRMPIKBQ-UHFFFAOYSA-N

Formula

C11H9FO2

SMILES

C#CC(C)OC(=O)c1ccccc1F

Molecular Weight¹

192.19

• 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).
• 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°	24.80	kJ/mol	Joback Calculated Property
IE	9.44	eV	Relay (1.0) Calculated Property
log10WS	-2.96		Relay (1.0) Calculated Property
logPoct/wat	2.004		Crippen Calculated Property
McVol	142.700	ml/mol	McGowan Calculated Property
Inp	[1294.00; 1294.00]
Inp	1294.00		NIST
Inp	1294.00		NIST
Tboil	492.35	K	Relay (1.0) Calculated Property
Tfus	274.73	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 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	[313.79; 378.63]	J/mol×K	[530.11; 746.56]
Cp,gas	313.79	J/mol×K	530.11	Joback Calculated Property
Cp,gas	326.55	J/mol×K	566.18	Joback Calculated Property
Cp,gas	338.49	J/mol×K	602.26	Joback Calculated Property
Cp,gas	349.65	J/mol×K	638.33	Joback Calculated Property
Cp,gas	360.04	J/mol×K	674.41	Joback Calculated Property
Cp,gas	369.69	J/mol×K	710.48	Joback Calculated Property
Cp,gas	378.63	J/mol×K	746.56	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluorobenzoic 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.
These property values are available through the Cheméo API. A free account gives you an access key.