Chemical Properties of Terephthalic acid, 2-fluoro-5-nitrobenzyl propyl ester

InChI

InChI=1S/C18H16FNO6/c1-2-9-25-17(21)12-3-5-13(6-4-12)18(22)26-11-14-10-15(20(23)24)7-8-16(14)19/h3-8,10H,2,9,11H2,1H3

InChI Key

MSWAKYLCUFMOPW-UHFFFAOYSA-N

Formula

C18H16FNO6

SMILES

CCCOC(=O)c1ccc(C(=O)OCc2cc([N+](=O)[O-])ccc2F)cc1

Molecular Weight¹

361.32

• 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	0.9526		Relay (1.0) Calculated Property
ΔfG°	-330.49	kJ/mol	Joback Calculated Property
ΔfH°gas	-763.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.31	kJ/mol	Joback Calculated Property
ΔvapH°	112.76	kJ/mol	Relay (1.0) Calculated Property
IE	9.54	eV	Relay (1.0) Calculated Property
log10WS	-5.35		Relay (1.0) Calculated Property
logPoct/wat	3.658		Crippen Calculated Property
McVol	251.030	ml/mol	McGowan Calculated Property
Pc	1940.65	kPa	Joback Calculated Property
Inp	[2893.00; 2893.00]
Inp	2893.00		NIST
Inp	2893.00		NIST
Tboil	664.17	K	Relay (1.0) Calculated Property
Tc	941.25	K	Relay (1.0) Calculated Property
Tfus	341.56	K	Relay (1.0) Calculated Property
Vc	0.907	m3/kmol	Relay (1.0) 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 Terephthalic acid, 2-fluoro-5-nitrobenzyl propyl ester.

Sources

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

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