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

InChI

InChI=1S/C18H16FNO6/c1-2-3-9-25-17(21)12-5-4-6-13(10-12)18(22)26-16-11-14(19)7-8-15(16)20(23)24/h4-8,10-11H,2-3,9H2,1H3

InChI Key

QBUGJNLRCFEPNO-UHFFFAOYSA-N

Formula

C18H16FNO6

SMILES

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

Molecular Weight¹

361.32

• 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	0.9706		Relay (1.0) Calculated Property
ΔfusH°	49.31	kJ/mol	Joback Calculated Property
log10WS	-5.64		Relay (1.0) Calculated Property
logPoct/wat	3.910		Crippen Calculated Property
McVol	251.030	ml/mol	McGowan Calculated Property
Pc	1940.65	kPa	Joback Calculated Property
Inp	[2749.00; 2749.00]
Inp	2749.00		NIST
Inp	2749.00		NIST
Tboil	657.15	K	Relay (1.0) Calculated Property
Tc	945.86	K	Relay (1.0) Calculated Property
Tfus	310.01	K	Relay (1.0) Calculated Property
Vc	0.906	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	[766.10; 802.15]	J/mol×K	[983.23; 1224.77]
Cp,gas	766.10	J/mol×K	983.23	Joback Calculated Property
Cp,gas	775.38	J/mol×K	1023.49	Joback Calculated Property
Cp,gas	783.31	J/mol×K	1063.74	Joback Calculated Property
Cp,gas	789.92	J/mol×K	1104.00	Joback Calculated Property
Cp,gas	795.24	J/mol×K	1144.26	Joback Calculated Property
Cp,gas	799.31	J/mol×K	1184.51	Joback Calculated Property
Cp,gas	802.15	J/mol×K	1224.77	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, butyl 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.