Chemical Properties of Terephthalic acid, hexyl 4-(trifluoromethyl)benzyl ester

InChI

InChI=1S/C22H23F3O4/c1-2-3-4-5-14-28-20(26)17-8-10-18(11-9-17)21(27)29-15-16-6-12-19(13-7-16)22(23,24)25/h6-13H,2-5,14-15H2,1H3

InChI Key

IPTCXVTUVBYCMS-UHFFFAOYSA-N

Formula

C22H23F3O4

SMILES

CCCCCCOC(=O)c1ccc(C(=O)OCc2ccc(C(F)(F)F)cc2)cc1

Molecular Weight¹

408.41

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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	0.9826		Relay (1.0) Calculated Property
ΔfusH°	47.44	kJ/mol	Joback Calculated Property
log10WS	-6.46		Relay (1.0) Calculated Property
logPoct/wat	5.800		Crippen Calculated Property
McVol	293.510	ml/mol	McGowan Calculated Property
Pc	1349.66	kPa	Joback Calculated Property
Inp	[3018.00; 3018.00]
Inp	3018.00		NIST
Inp	3018.00		NIST
Tboil	671.85	K	Relay (1.0) Calculated Property
Tc	888.51	K	Relay (1.0) Calculated Property
Tfus	319.73	K	Relay (1.0) Calculated Property
Vc	1.082	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[918.82; 981.78]	J/mol×K	[913.24; 1127.48]
Cp,gas	918.82	J/mol×K	913.24	Joback Calculated Property
Cp,gas	932.03	J/mol×K	948.95	Joback Calculated Property
Cp,gas	944.08	J/mol×K	984.65	Joback Calculated Property
Cp,gas	955.02	J/mol×K	1020.36	Joback Calculated Property
Cp,gas	964.91	J/mol×K	1056.07	Joback Calculated Property
Cp,gas	973.81	J/mol×K	1091.77	Joback Calculated Property
Cp,gas	981.78	J/mol×K	1127.48	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, hexyl 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.