Chemical Properties of 1-Phenylethyl 4-chlorobenzoate

InChI

InChI=1S/C15H13ClO2/c1-11(12-5-3-2-4-6-12)18-15(17)13-7-9-14(16)10-8-13/h2-11H,1H3

InChI Key

ODECTUPTPGBVNU-UHFFFAOYSA-N

Formula

C15H13ClO2

SMILES

CC(OC(=O)c1ccc(Cl)cc1)c1ccccc1

Molecular Weight¹

260.72

• 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	0.5666		Relay (1.0) Calculated Property
ΔfH°gas	-243.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.34	kJ/mol	Joback Calculated Property
ΔvapH°	93.05	kJ/mol	Relay (1.0) Calculated Property
IE	8.93	eV	Relay (1.0) Calculated Property
log10WS	-4.47		Relay (1.0) Calculated Property
logPoct/wat	4.258		Crippen Calculated Property
McVol	194.370	ml/mol	McGowan Calculated Property
Pc	2414.74	kPa	Joback Calculated Property
Inp	[1881.00; 1952.00]
Inp	1881.00		NIST
Inp	1895.00		NIST
Inp	1911.00		NIST
Inp	1925.00		NIST
Inp	1938.00		NIST
Inp	1952.00		NIST
Inp	1905.00		NIST
Inp	1916.00		NIST
Inp	1905.00		NIST
Inp	1881.00		NIST
Inp	1952.00		NIST
I	[2699.00; 2773.00]
I	2699.00		NIST
I	2723.00		NIST
I	2749.00		NIST
I	2773.00		NIST
I	2741.00		NIST
I	2723.00		NIST
I	2741.00		NIST
I	2699.00		NIST
Tboil	591.75	K	Relay (1.0) Calculated Property
Tc	852.94	K	Relay (1.0) Calculated Property
Tfus	312.02	K	Relay (1.0) Calculated Property
Vc	0.698	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[241.15; 570.02]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.76400e+01
Coefficient B			1.16942e+00
Coefficient C			-7.16560e-04
Coefficient D			1.44800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	241.15	J/mol×K	273.00	Calculated Property
Cp,gas	302.80	J/mol×K	353.78	Calculated Property
Cp,gas	357.11	J/mol×K	434.56	Calculated Property
Cp,gas	404.52	J/mol×K	515.33	Calculated Property
Cp,gas	445.51	J/mol×K	596.11	Calculated Property
Cp,gas	480.52	J/mol×K	676.89	Calculated Property
Cp,gas	510.02	J/mol×K	757.67	Calculated Property
Cp,gas	534.47	J/mol×K	838.44	Calculated Property
Cp,gas	554.31	J/mol×K	919.22	Calculated Property
Cp,gas	570.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0016537; 0.0001255]	Pa×s	[381.42; 658.49]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.25326e+01
Coefficient B			2.33728e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			381.42
Temperature range, max.			658.49
η	0.0016537	Pa×s	381.42	Calculated Property
η	0.0010464	Pa×s	412.21	Calculated Property
η	0.0007056	Pa×s	442.99	Calculated Property
η	0.0005008	Pa×s	473.78	Calculated Property
η	0.0003706	Pa×s	504.56	Calculated Property
η	0.0002840	Pa×s	535.35	Calculated Property
η	0.0002240	Pa×s	566.14	Calculated Property
η	0.0001810	Pa×s	596.92	Calculated Property
η	0.0001494	Pa×s	627.71	Calculated Property
η	0.0001255	Pa×s	658.49	Calculated Property

Similar Compounds

Find more compounds similar to 1-Phenylethyl 4-chlorobenzoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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