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

InChI

InChI=1S/C22H24FNO6/c1-2-3-4-5-6-7-13-29-21(25)16-9-8-10-17(14-16)22(26)30-20-15-18(23)11-12-19(20)24(27)28/h8-12,14-15H,2-7,13H2,1H3

InChI Key

CTOFLIUHKKVPKA-UHFFFAOYSA-N

Formula

C22H24FNO6

SMILES

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

Molecular Weight¹

417.43

• 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	1.1450		Relay (1.0) Calculated Property
ΔfusH°	62.83	kJ/mol	Joback Calculated Property
log10WS	-6.97		Relay (1.0) Calculated Property
logPoct/wat	5.470		Crippen Calculated Property
McVol	307.390	ml/mol	McGowan Calculated Property
Pc	1335.88	kPa	Joback Calculated Property
Inp	[3180.00; 3180.00]
Inp	3180.00		NIST
Inp	3180.00		NIST
Tboil	687.06	K	Relay (1.0) Calculated Property
Tc	976.43	K	Relay (1.0) Calculated Property
Tfus	305.85	K	Relay (1.0) Calculated Property
Vc	1.122	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	[988.29; 1021.61]	J/mol×K	[1038.81; 1276.73]
Cp,gas	988.29	J/mol×K	1038.81	Joback Calculated Property
Cp,gas	997.55	J/mol×K	1078.46	Joback Calculated Property
Cp,gas	1005.25	J/mol×K	1118.12	Joback Calculated Property
Cp,gas	1011.46	J/mol×K	1157.77	Joback Calculated Property
Cp,gas	1016.22	J/mol×K	1197.42	Joback Calculated Property
Cp,gas	1019.59	J/mol×K	1237.08	Joback Calculated Property
Cp,gas	1021.61	J/mol×K	1276.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 2-nitro-5-fluorophenyl octyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.