Chemical Properties of 2-Chlorobenzoic acid, 2-phenylethyl ester (CAS 104856-44-2)

InChI

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

InChI Key

FANZVPUMGJHASY-UHFFFAOYSA-N

Formula

C15H13ClO2

SMILES

O=C(OCCc1ccccc1)c1ccccc1Cl

Molecular Weight¹

260.72

CAS

104856-44-2

Other Names

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

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-214.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.86	kJ/mol	Joback Calculated Property
ΔvapH°	94.32	kJ/mol	Relay (1.0) Calculated Property
IE	8.68	eV	Relay (1.0) Calculated Property
log10WS	-4.72		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	[1953.00; 2037.00]
Inp	1953.00		NIST
Inp	1969.00		NIST
Inp	1989.00		NIST
Inp	2006.00		NIST
Inp	2020.00		NIST
Inp	2037.00		NIST
Inp	1989.00		NIST
Inp	1987.00		NIST
Inp	2001.00		NIST
Inp	1987.00		NIST
I	[2927.00; 2994.00]
I	2927.00		NIST
I	2959.00		NIST
I	2994.00		NIST
I	2927.00		NIST
I	2979.00		NIST
I	2968.00		NIST
Tboil	617.28	K	Relay (1.0) Calculated Property
Tfus	273.46	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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	[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 2-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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