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

• 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).
• 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
ΔfG°	-330.49	kJ/mol	Joback Calculated Property
ΔfH°gas	-672.67	kJ/mol	Joback Calculated Property
ΔfusH°	49.31	kJ/mol	Joback Calculated Property
ΔvapH°	96.29	kJ/mol	Joback Calculated Property
log10WS	-6.04		Crippen 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	983.23	K	Joback Calculated Property
Tc	1224.77	K	Joback Calculated Property
Tfus	671.54	K	Joback Calculated Property
Vc	0.976	m3/kmol	Joback Calculated Property

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

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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