Chemical Properties of 4-Chlorobenzoic acid, 2-phenylethyl ester (CAS 43047-95-6)

InChI

InChI=1S/C15H13ClO2/c16-14-8-6-13(7-9-14)15(17)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2

InChI Key

CLORGXVHZOTBAZ-UHFFFAOYSA-N

Formula

C15H13ClO2

SMILES

O=C(OCCc1ccccc1)c1ccc(Cl)cc1

Molecular Weight¹

260.72

CAS

43047-95-6

Other Names

• Benzoic acid, 4-chloro, 2-phenylethyl ester
• 2-Phenylethyl 4-chlorobenzoate

• ω : Acentric Factor.
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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	0.6289		Relay (1.0) Calculated Property
ΔfH°gas	-214.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.86	kJ/mol	Joback Calculated Property
ΔvapH°	97.47	kJ/mol	Relay (1.0) Calculated Property
IE	8.82	eV	Relay (1.0) Calculated Property
log10WS	-4.90		Relay (1.0) Calculated Property
logPoct/wat	3.740		Crippen Calculated Property
McVol	194.370	ml/mol	McGowan Calculated Property
Pc	2395.87	kPa	Joback Calculated Property
Inp	[1950.00; 2034.00]
Inp	1950.00		NIST
Inp	1966.00		NIST
Inp	1985.00		NIST
Inp	2000.00		NIST
Inp	2017.00		NIST
Inp	2034.00		NIST
Inp	1985.00		NIST
Inp	1983.00		NIST
Inp	1994.00		NIST
Inp	1950.00		NIST
Inp	2034.00		NIST
Inp	1983.00		NIST
I	[2844.00; 2906.00]
I	2844.00		NIST
I	2875.00		NIST
I	2906.00		NIST
I	2844.00		NIST
I	2887.00		NIST
I	2872.00		NIST
I	2887.00		NIST
Tboil	626.94	K	Relay (1.0) Calculated Property
Tc	867.03	K	Relay (1.0) Calculated Property
Tfus	297.22	K	Relay (1.0) Calculated Property
Vc	0.705	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[487.56; 557.31]	J/mol×K	[696.79; 936.26]
Cp,gas	487.56	J/mol×K	696.79	Joback Calculated Property
Cp,gas	502.13	J/mol×K	736.70	Joback Calculated Property
Cp,gas	515.44	J/mol×K	776.61	Joback Calculated Property
Cp,gas	527.56	J/mol×K	816.52	Joback Calculated Property
Cp,gas	538.54	J/mol×K	856.43	Joback Calculated Property
Cp,gas	548.44	J/mol×K	896.35	Joback Calculated Property
Cp,gas	557.31	J/mol×K	936.26	Joback Calculated Property
η	[0.0001118; 0.0013631]	Pa×s	[396.42; 696.79]
η	0.0013631	Pa×s	396.42	Joback Calculated Property
η	0.0007113	Pa×s	446.48	Joback Calculated Property
η	0.0004232	Pa×s	496.54	Joback Calculated Property
η	0.0002769	Pa×s	546.61	Joback Calculated Property
η	0.0001946	Pa×s	596.67	Joback Calculated Property
η	0.0001444	Pa×s	646.73	Joback Calculated Property
η	0.0001118	Pa×s	696.79	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Chlorobenzoic acid, 2-phenylethyl 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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