Chemical Properties of Isophthalic acid, 3-fluorophenyl heptyl ester

InChI

InChI=1S/C21H23FO4/c1-2-3-4-5-6-13-25-20(23)16-9-7-10-17(14-16)21(24)26-19-12-8-11-18(22)15-19/h7-12,14-15H,2-6,13H2,1H3

InChI Key

IQWXLYPWBWUXMT-UHFFFAOYSA-N

Formula

C21H23FO4

SMILES

CCCCCCCOC(=O)c1cccc(C(=O)Oc2cccc(F)c2)c1

Molecular Weight¹

358.40

• 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	0.9815		Relay (1.0) Calculated Property
ΔfG°	-331.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-831.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.10	kJ/mol	Joback Calculated Property
ΔvapH°	101.51	kJ/mol	Relay (1.0) Calculated Property
IE	8.78	eV	Relay (1.0) Calculated Property
log10WS	-6.43		Relay (1.0) Calculated Property
logPoct/wat	5.172		Crippen Calculated Property
McVol	275.880	ml/mol	McGowan Calculated Property
Pc	1531.86	kPa	Joback Calculated Property
Inp	[2740.00; 2740.00]
Inp	2740.00		NIST
Inp	2740.00		NIST
Tboil	663.91	K	Relay (1.0) Calculated Property
Tc	901.30	K	Relay (1.0) Calculated Property
Tfus	306.45	K	Relay (1.0) Calculated Property
Vc	1.022	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[845.44; 909.65]	J/mol×K	[895.05; 1112.73]
Cp,gas	845.44	J/mol×K	895.05	Joback Calculated Property
Cp,gas	859.16	J/mol×K	931.33	Joback Calculated Property
Cp,gas	871.62	J/mol×K	967.61	Joback Calculated Property
Cp,gas	882.86	J/mol×K	1003.89	Joback Calculated Property
Cp,gas	892.93	J/mol×K	1040.17	Joback Calculated Property
Cp,gas	901.84	J/mol×K	1076.45	Joback Calculated Property
Cp,gas	909.65	J/mol×K	1112.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 3-fluorophenyl heptyl ester.

Sources

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

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