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

InChI

InChI=1S/C20H27FO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-23-20(22)18-15-12-13-16-19(18)21/h12-13,15-16H,2-10,17H2,1H3

InChI Key

ZDLMJQNIVYTDCO-UHFFFAOYSA-N

Formula

C20H27FO2

SMILES

CCCCCCCCCCC#CCOC(=O)c1ccccc1F

Molecular Weight¹

318.43

• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-466.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.78	kJ/mol	Joback Calculated Property
ΔvapH°	103.76	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.86		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	[2295.00; 2295.00]
Inp	2295.00		NIST
Inp	2295.00		NIST
Tboil	604.38	K	Relay (1.0) Calculated Property
Tfus	288.38	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[382.69; 883.64]	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			1.41600e+01
Coefficient B			1.57262e+00
Coefficient C			-8.58020e-04
Coefficient D			1.54880e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	382.69	J/mol×K	273.00	Calculated Property
Cp,gas	469.99	J/mol×K	353.78	Calculated Property
Cp,gas	548.23	J/mol×K	434.56	Calculated Property
Cp,gas	617.92	J/mol×K	515.33	Calculated Property
Cp,gas	679.53	J/mol×K	596.11	Calculated Property
Cp,gas	733.56	J/mol×K	676.89	Calculated Property
Cp,gas	780.49	J/mol×K	757.67	Calculated Property
Cp,gas	820.82	J/mol×K	838.44	Calculated Property
Cp,gas	855.04	J/mol×K	919.22	Calculated Property
Cp,gas	883.64	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.