Chemical Properties of Phthalic acid, dodecyl 2-trifluoromethylbenzyl ester

InChI

InChI=1S/C28H35F3O4/c1-2-3-4-5-6-7-8-9-10-15-20-34-26(32)23-17-12-13-18-24(23)27(33)35-21-22-16-11-14-19-25(22)28(29,30)31/h11-14,16-19H,2-10,15,20-21H2,1H3

InChI Key

NMNXREAAKZBSGU-UHFFFAOYSA-N

Formula

C28H35F3O4

SMILES

CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1C(F)(F)F

Molecular Weight¹

492.57

Other Names

• Phthalic acid, dodecyl 2-trifluorobenzyl ester

• ω : Acentric Factor.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.2078		Relay (1.0) Calculated Property
ΔfH°gas	-1362.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	66.14	kJ/mol	Joback Calculated Property
ΔvapH°	125.24	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.10		Relay (1.0) Calculated Property
logPoct/wat	8.140		Crippen Calculated Property
McVol	378.050	ml/mol	McGowan Calculated Property
Pc	875.32	kPa	Joback Calculated Property
Inp	[3111.00; 3111.00]
Inp	3111.00		NIST
Inp	3111.00		NIST
Tboil	710.92	K	Relay (1.0) Calculated Property
Tc	933.30	K	Relay (1.0) Calculated Property
Tfus	299.57	K	Relay (1.0) Calculated Property
Vc	1.406	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[545.87; 1259.64]	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			-1.71580e+01
Coefficient B			2.43862e+00
Coefficient C			-1.45952e-03
Coefficient D			2.97700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	545.87	J/mol×K	273.00	Calculated Property
Cp,gas	676.08	J/mol×K	353.78	Calculated Property
Cp,gas	791.37	J/mol×K	434.56	Calculated Property
Cp,gas	892.68	J/mol×K	515.33	Calculated Property
Cp,gas	980.95	J/mol×K	596.11	Calculated Property
Cp,gas	1057.12	J/mol×K	676.89	Calculated Property
Cp,gas	1122.14	J/mol×K	757.67	Calculated Property
Cp,gas	1176.93	J/mol×K	838.44	Calculated Property
Cp,gas	1222.45	J/mol×K	919.22	Calculated Property
Cp,gas	1259.64	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, dodecyl 2-trifluoromethylbenzyl 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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