Chemical Properties of 3-Trifluoromethylbenzoic acid, 8-chlorooctyl ester

InChI

InChI=1S/C16H20ClF3O2/c17-10-5-3-1-2-4-6-11-22-15(21)13-8-7-9-14(12-13)16(18,19)20/h7-9,12H,1-6,10-11H2

InChI Key

MRTHRZOLWFXNPF-UHFFFAOYSA-N

Formula

C16H20ClF3O2

SMILES

O=C(OCCCCCCCCCl)c1cccc(C(F)(F)F)c1

Molecular Weight¹

336.78

• 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	0.8358		Relay (1.0) Calculated Property
ΔfusH°	39.66	kJ/mol	Joback Calculated Property
log10WS	-6.12		Relay (1.0) Calculated Property
logPoct/wat	5.442		Crippen Calculated Property
McVol	237.530	ml/mol	McGowan Calculated Property
Pc	1543.92	kPa	Joback Calculated Property
Inp	[2068.00; 2068.00]
Inp	2068.00		NIST
Inp	2068.00		NIST
Tboil	590.90	K	Relay (1.0) Calculated Property
Tc	799.88	K	Relay (1.0) Calculated Property
Tfus	313.69	K	Relay (1.0) Calculated Property
Vc	0.876	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	[655.73; 730.66]	J/mol×K	[705.44; 893.29]
Cp,gas	655.73	J/mol×K	705.44	Joback Calculated Property
Cp,gas	670.30	J/mol×K	736.75	Joback Calculated Property
Cp,gas	683.98	J/mol×K	768.06	Joback Calculated Property
Cp,gas	696.81	J/mol×K	799.36	Joback Calculated Property
Cp,gas	708.85	J/mol×K	830.67	Joback Calculated Property
Cp,gas	720.12	J/mol×K	861.98	Joback Calculated Property
Cp,gas	730.66	J/mol×K	893.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Trifluoromethylbenzoic acid, 8-chlorooctyl 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.