Chemical Properties of Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-nitrobenzyl ester

InChI

InChI=1S/C15H16F3NO6/c1-10(15(16,17)18)25-14(21)7-3-6-13(20)24-9-11-4-2-5-12(8-11)19(22)23/h2,4-5,8,10H,3,6-7,9H2,1H3

InChI Key

XLNKOSULOGOSHJ-UHFFFAOYSA-N

Formula

C15H16F3NO6

SMILES

CC(OC(=O)CCCC(=O)OCc1cccc([N+](=O)[O-])c1)C(F)(F)F

Molecular Weight¹

363.29

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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
ΔfusH°	46.66	kJ/mol	Joback Calculated Property
IE	9.86	eV	Relay (1.0) Calculated Property
logPoct/wat	3.302		Crippen Calculated Property
McVol	236.060	ml/mol	McGowan Calculated Property
Inp	[2209.00; 2209.00]
Inp	2209.00		NIST
Inp	2209.00		NIST
Tboil	611.55	K	Relay (1.0) Calculated Property
Tfus	302.02	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[714.90; 765.68]	J/mol×K	[836.88; 1047.99]
Cp,gas	714.90	J/mol×K	836.88	Joback Calculated Property
Cp,gas	725.99	J/mol×K	872.07	Joback Calculated Property
Cp,gas	735.97	J/mol×K	907.25	Joback Calculated Property
Cp,gas	744.89	J/mol×K	942.44	Joback Calculated Property
Cp,gas	752.78	J/mol×K	977.62	Joback Calculated Property
Cp,gas	759.70	J/mol×K	1012.81	Joback Calculated Property
Cp,gas	765.68	J/mol×K	1047.99	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-nitrobenzyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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