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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-763.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	52.47	kJ/mol	Joback Calculated Property
ΔvapH°	113.64	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	1807.70	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
Tfus	336.61	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[759.19; 794.57]	J/mol×K	[947.29; 1184.95]
Cp,gas	759.19	J/mol×K	947.29	Joback Calculated Property
Cp,gas	768.54	J/mol×K	986.90	Joback Calculated Property
Cp,gas	776.46	J/mol×K	1026.51	Joback Calculated Property
Cp,gas	782.99	J/mol×K	1066.12	Joback Calculated Property
Cp,gas	788.16	J/mol×K	1105.73	Joback Calculated Property
Cp,gas	792.01	J/mol×K	1145.34	Joback Calculated Property
Cp,gas	794.57	J/mol×K	1184.95	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

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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