Chemical Properties of Isophthalic acid, 3-fluorophenyl propyl ester

InChI

InChI=1S/C17H15FO4/c1-2-9-21-16(19)12-5-3-6-13(10-12)17(20)22-15-8-4-7-14(18)11-15/h3-8,10-11H,2,9H2,1H3

InChI Key

BVRYVMKHPZFPCK-UHFFFAOYSA-N

Formula

C17H15FO4

SMILES

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

Molecular Weight¹

302.30

• 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).
• 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	0.8045		Relay (1.0) Calculated Property
ΔfH°gas	-758.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.74	kJ/mol	Joback Calculated Property
ΔvapH°	88.34	kJ/mol	Relay (1.0) Calculated Property
IE	8.90	eV	Relay (1.0) Calculated Property
log10WS	-5.10		Relay (1.0) Calculated Property
logPoct/wat	3.612		Crippen Calculated Property
McVol	219.520	ml/mol	McGowan Calculated Property
Pc	2121.68	kPa	Joback Calculated Property
Inp	[2318.00; 2318.00]
Inp	2318.00		NIST
Inp	2318.00		NIST
Tboil	635.91	K	Relay (1.0) Calculated Property
Tc	866.84	K	Relay (1.0) Calculated Property
Tfus	314.61	K	Relay (1.0) Calculated Property
Vc	0.811	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[619.17; 680.88]	J/mol×K	[803.53; 1027.80]
Cp,gas	619.17	J/mol×K	803.53	Joback Calculated Property
Cp,gas	632.24	J/mol×K	840.91	Joback Calculated Property
Cp,gas	644.17	J/mol×K	878.29	Joback Calculated Property
Cp,gas	654.97	J/mol×K	915.66	Joback Calculated Property
Cp,gas	664.68	J/mol×K	953.04	Joback Calculated Property
Cp,gas	673.31	J/mol×K	990.42	Joback Calculated Property
Cp,gas	680.88	J/mol×K	1027.80	Joback Calculated Property

Similar Compounds

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

Sources

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

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