Chemical Properties of Glutaric acid, nonyl 4-(trifluoromethyl)benzyl ester

InChI

InChI=1S/C22H31F3O4/c1-2-3-4-5-6-7-8-16-28-20(26)10-9-11-21(27)29-17-18-12-14-19(15-13-18)22(23,24)25/h12-15H,2-11,16-17H2,1H3

InChI Key

RWALQSCLSMUCIM-UHFFFAOYSA-N

Formula

C22H31F3O4

SMILES

CCCCCCCCCOC(=O)CCCC(=O)OCc1ccc(C(F)(F)F)cc1

Molecular Weight¹

416.48

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1498.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	56.95	kJ/mol	Joback Calculated Property
ΔvapH°	104.43	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.09		Relay (1.0) Calculated Property
logPoct/wat	6.213		Crippen Calculated Property
McVol	317.270	ml/mol	McGowan Calculated Property
Pc	1027.28	kPa	Joback Calculated Property
Inp	[2739.00; 2739.00]
Inp	2739.00		NIST
Inp	2739.00		NIST
Tboil	649.03	K	Relay (1.0) Calculated Property
Tc	827.68	K	Relay (1.0) Calculated Property
Tfus	308.35	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[473.29; 1071.66]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			7.90200e+00
Coefficient B			2.00702e+00
Coefficient C			-1.16896e-03
Coefficient D			2.25700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	473.29	J/mol×K	273.00	Calculated Property
Cp,gas	581.63	J/mol×K	353.78	Calculated Property
Cp,gas	677.84	J/mol×K	434.56	Calculated Property
Cp,gas	762.64	J/mol×K	515.33	Calculated Property
Cp,gas	836.73	J/mol×K	596.11	Calculated Property
Cp,gas	900.84	J/mol×K	676.89	Calculated Property
Cp,gas	955.67	J/mol×K	757.67	Calculated Property
Cp,gas	1001.94	J/mol×K	838.44	Calculated Property
Cp,gas	1040.37	J/mol×K	919.22	Calculated Property
Cp,gas	1071.66	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, nonyl 4-(trifluoromethyl)benzyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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