Chemical Properties of 4-Chlorobenzoic acid, 2,2,2-trichloroethyl ester

InChI

InChI=1S/C9H6Cl4O2/c10-7-3-1-6(2-4-7)8(14)15-5-9(11,12)13/h1-4H,5H2

InChI Key

SIPWACSQOMJEQO-UHFFFAOYSA-N

Formula

C9H6Cl4O2

SMILES

O=C(OCC(Cl)(Cl)Cl)c1ccc(Cl)cc1

Molecular Weight¹

287.95

Other Names

• Benzoic acid, 4-chloro, 2,2,2-trichloroethyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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
ΔfH°gas	-368.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.88	kJ/mol	Joback Calculated Property
ΔvapH°	80.27	kJ/mol	Relay (1.0) Calculated Property
IE	9.92	eV	Relay (1.0) Calculated Property
log10WS	-5.08		Relay (1.0) Calculated Property
logPoct/wat	3.867		Crippen Calculated Property
McVol	170.310	ml/mol	McGowan Calculated Property
Inp	[1683.00; 1717.00]
Inp	1683.00		NIST
Inp	1696.00		NIST
Inp	1711.00		NIST
Inp	1717.00		NIST
Inp	1692.00		NIST
Inp	1702.00		NIST
Inp	1717.00		NIST
Tboil	579.06	K	Relay (1.0) Calculated Property
Tfus	383.68	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[350.48; 393.89]	J/mol×K	[659.76; 906.78]
Cp,gas	350.48	J/mol×K	659.76	Joback Calculated Property
Cp,gas	359.71	J/mol×K	700.93	Joback Calculated Property
Cp,gas	368.06	J/mol×K	742.10	Joback Calculated Property
Cp,gas	375.59	J/mol×K	783.27	Joback Calculated Property
Cp,gas	382.37	J/mol×K	824.44	Joback Calculated Property
Cp,gas	388.45	J/mol×K	865.61	Joback Calculated Property
Cp,gas	393.89	J/mol×K	906.78	Joback Calculated Property
η	[0.0001637; 0.0012664]	Pa×s	[424.39; 659.76]
η	0.0012664	Pa×s	424.39	Joback Calculated Property
η	0.0007795	Pa×s	463.62	Joback Calculated Property
η	0.0005175	Pa×s	502.85	Joback Calculated Property
η	0.0003646	Pa×s	542.08	Joback Calculated Property
η	0.0002693	Pa×s	581.30	Joback Calculated Property
η	0.0002066	Pa×s	620.53	Joback Calculated Property
η	0.0001637	Pa×s	659.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Chlorobenzoic acid, 2,2,2-trichloroethyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.