Chemical Properties of 3,4-Difluorobenzoic acid, cyclohexylmethyl ester

InChI

InChI=1S/C14H16F2O2/c15-12-7-6-11(8-13(12)16)14(17)18-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2

InChI Key

BMCIIJGMGABYOH-UHFFFAOYSA-N

Formula

C14H16F2O2

SMILES

O=C(OCC1CCCCC1)c1ccc(F)c(F)c1

Molecular Weight¹

254.27

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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	0.5968		Relay (1.0) Calculated Property
ΔfG°	-438.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-726.76	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.06	kJ/mol	Joback Calculated Property
ΔvapH°	75.88	kJ/mol	Relay (1.0) Calculated Property
IE	9.32	eV	Relay (1.0) Calculated Property
log10WS	-5.08		Relay (1.0) Calculated Property
logPoct/wat	3.702		Crippen Calculated Property
McVol	184.480	ml/mol	McGowan Calculated Property
Pc	2267.57	kPa	Joback Calculated Property
Inp	[1725.00; 1725.00]
Inp	1725.00		NIST
Inp	1725.00		NIST
Tboil	583.08	K	Relay (1.0) Calculated Property
Tc	790.83	K	Relay (1.0) Calculated Property
Tfus	279.67	K	Relay (1.0) Calculated Property
Vc	0.668	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[501.07; 588.36]	J/mol×K	[650.74; 866.72]
Cp,gas	501.07	J/mol×K	650.74	Joback Calculated Property
Cp,gas	518.37	J/mol×K	686.74	Joback Calculated Property
Cp,gas	534.54	J/mol×K	722.73	Joback Calculated Property
Cp,gas	549.59	J/mol×K	758.73	Joback Calculated Property
Cp,gas	563.57	J/mol×K	794.73	Joback Calculated Property
Cp,gas	576.48	J/mol×K	830.72	Joback Calculated Property
Cp,gas	588.36	J/mol×K	866.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3,4-Difluorobenzoic acid, cyclohexylmethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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