Chemical Properties of 3-Chloro2-fluorobenzoic acid, 3-hexadecyl ester

InChI

InChI=1S/C23H36ClFO2/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(4-2)27-23(26)20-17-15-18-21(24)22(20)25/h15,17-19H,3-14,16H2,1-2H3

InChI Key

LBSZBBPFLCGGTD-UHFFFAOYSA-N

Formula

C23H36ClFO2

SMILES

CCCCCCCCCCCCCC(CC)OC(=O)c1cccc(Cl)c1F

Molecular Weight¹

398.98

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	56.71	kJ/mol	Joback Calculated Property
logPoct/wat	8.116		Crippen Calculated Property
McVol	332.620	ml/mol	McGowan Calculated Property
Inp	[2702.00; 2702.00]
Inp	2702.00		NIST
Inp	2702.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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	[478.87; 1105.30]	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			1.93830e+01
Coefficient B			1.96064e+00
Coefficient C			-1.06992e-03
Coefficient D			1.95200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	478.87	J/mol×K	273.00	Calculated Property
Cp,gas	587.75	J/mol×K	353.78	Calculated Property
Cp,gas	685.37	J/mol×K	434.56	Calculated Property
Cp,gas	772.34	J/mol×K	515.33	Calculated Property
Cp,gas	849.30	J/mol×K	596.11	Calculated Property
Cp,gas	916.84	J/mol×K	676.89	Calculated Property
Cp,gas	975.60	J/mol×K	757.67	Calculated Property
Cp,gas	1026.18	J/mol×K	838.44	Calculated Property
Cp,gas	1069.21	J/mol×K	919.22	Calculated Property
Cp,gas	1105.30	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Chloro2-fluorobenzoic acid, 3-hexadecyl 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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