Chemical Properties of Isophthalic acid, heptyl 2-nitro-5-fluorophenyl ester

InChI

InChI=1S/C21H22FNO6/c1-2-3-4-5-6-12-28-20(24)15-8-7-9-16(13-15)21(25)29-19-14-17(22)10-11-18(19)23(26)27/h7-11,13-14H,2-6,12H2,1H3

InChI Key

XGUIFQNFYJKYPG-UHFFFAOYSA-N

Formula

C21H22FNO6

SMILES

CCCCCCCOC(=O)c1cccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])c1

Molecular Weight¹

403.40

• 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	1.1032		Relay (1.0) Calculated Property
ΔfG°	-305.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-825.11	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	57.08	kJ/mol	Joback Calculated Property
ΔvapH°	113.22	kJ/mol	Relay (1.0) Calculated Property
IE	9.15	eV	Relay (1.0) Calculated Property
log10WS	-6.67		Relay (1.0) Calculated Property
logPoct/wat	5.080		Crippen Calculated Property
McVol	293.300	ml/mol	McGowan Calculated Property
Pc	1528.27	kPa	Joback Calculated Property
Inp	[3075.00; 3075.00]
Inp	3075.00		NIST
Inp	3075.00		NIST
Tboil	680.04	K	Relay (1.0) Calculated Property
Tc	968.52	K	Relay (1.0) Calculated Property
Tfus	311.28	K	Relay (1.0) Calculated Property
Vc	1.066	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[939.14; 974.39]	J/mol×K	[1051.87; 1293.81]
Cp,gas	939.14	J/mol×K	1051.87	Joback Calculated Property
Cp,gas	948.49	J/mol×K	1092.19	Joback Calculated Property
Cp,gas	956.40	J/mol×K	1132.52	Joback Calculated Property
Cp,gas	962.89	J/mol×K	1172.84	Joback Calculated Property
Cp,gas	968.03	J/mol×K	1213.17	Joback Calculated Property
Cp,gas	971.85	J/mol×K	1253.49	Joback Calculated Property
Cp,gas	974.39	J/mol×K	1293.81	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, heptyl 2-nitro-5-fluorophenyl ester.

Sources

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

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