Chemical Properties of 3-Chloro-2-fluorobenzoic acid, tetradecyl ester

InChI

InChI=1S/C21H32ClFO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-25-21(24)18-15-14-16-19(22)20(18)23/h14-16H,2-13,17H2,1H3

InChI Key

QRWLCYZEZXKQKY-UHFFFAOYSA-N

Formula

C21H32ClFO2

SMILES

CCCCCCCCCCCCCCOC(=O)c1cccc(Cl)c1F

Molecular Weight¹

370.93

• ω : Acentric Factor.
• 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_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	1.0043		Relay (1.0) Calculated Property
ΔfH°gas	-765.19	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.05	kJ/mol	Joback Calculated Property
ΔvapH°	109.64	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.87		Relay (1.0) Calculated Property
logPoct/wat	7.337		Crippen Calculated Property
McVol	304.440	ml/mol	McGowan Calculated Property
Pc	1103.74	kPa	Joback Calculated Property
Inp	[2624.00; 2624.00]
Inp	2624.00		NIST
Inp	2624.00		NIST
Tboil	632.70	K	Relay (1.0) Calculated Property
Tc	846.11	K	Relay (1.0) Calculated Property
Tfus	298.31	K	Relay (1.0) Calculated Property
Vc	1.152	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[916.07; 1002.55]	J/mol×K	[811.64; 1002.65]
Cp,gas	916.07	J/mol×K	811.64	Joback Calculated Property
Cp,gas	933.02	J/mol×K	843.47	Joback Calculated Property
Cp,gas	948.91	J/mol×K	875.31	Joback Calculated Property
Cp,gas	963.78	J/mol×K	907.14	Joback Calculated Property
Cp,gas	977.65	J/mol×K	938.98	Joback Calculated Property
Cp,gas	990.56	J/mol×K	970.81	Joback Calculated Property
Cp,gas	1002.55	J/mol×K	1002.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Chloro-2-fluorobenzoic acid, tetradecyl 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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