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

403.41

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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	1.1032		Relay (1.0) Calculated Property
ΔfusH°	60.24	kJ/mol	Joback 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	1434.80	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	969.82	K	Relay (1.0) Calculated Property
Tfus	305.36	K	Relay (1.0) Calculated Property
Vc	1.067	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[930.29; 964.41]	J/mol×K	[1015.93; 1252.43]
Cp,gas	930.29	J/mol×K	1015.93	Joback Calculated Property
Cp,gas	939.59	J/mol×K	1055.35	Joback Calculated Property
Cp,gas	947.39	J/mol×K	1094.76	Joback Calculated Property
Cp,gas	953.72	J/mol×K	1134.18	Joback Calculated Property
Cp,gas	958.64	J/mol×K	1173.60	Joback Calculated Property
Cp,gas	962.19	J/mol×K	1213.01	Joback Calculated Property
Cp,gas	964.41	J/mol×K	1252.43	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

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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