Chemical Properties of 3-Phenylpropionic acid, 2,4,5-trichlorophenyl ester

InChI

InChI=1S/C15H11Cl3O2/c16-11-8-13(18)14(9-12(11)17)20-15(19)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2

InChI Key

NBCATOXCSOXZTK-UHFFFAOYSA-N

Formula

C15H11Cl3O2

SMILES

O=C(CCc1ccccc1)Oc1cc(Cl)c(Cl)cc1Cl

Molecular Weight¹

329.61

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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.
• 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
ΔfusH°	38.48	kJ/mol	Joback Calculated Property
IE	8.40	eV	Relay (1.0) Calculated Property
log10WS	-5.93		Relay (1.0) Calculated Property
logPoct/wat	5.185		Crippen Calculated Property
McVol	218.850	ml/mol	McGowan Calculated Property
Pc	2169.38	kPa	Joback Calculated Property
Inp	[2410.00; 2410.00]
Inp	2410.00		NIST
Inp	2410.00		NIST
Tboil	622.35	K	Relay (1.0) Calculated Property
Tfus	332.62	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[273.38; 579.94]	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			2.84220e+01
Coefficient B			1.05810e+00
Coefficient C			-6.20080e-04
Coefficient D			1.13500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	273.38	J/mol×K	273.00	Calculated Property
Cp,gas	330.17	J/mol×K	353.78	Calculated Property
Cp,gas	380.44	J/mol×K	434.56	Calculated Property
Cp,gas	424.56	J/mol×K	515.33	Calculated Property
Cp,gas	462.87	J/mol×K	596.11	Calculated Property
Cp,gas	495.73	J/mol×K	676.89	Calculated Property
Cp,gas	523.51	J/mol×K	757.67	Calculated Property
Cp,gas	546.57	J/mol×K	838.44	Calculated Property
Cp,gas	565.26	J/mol×K	919.22	Calculated Property
Cp,gas	579.94	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006840; 0.0001196]	Pa×s	[481.30; 718.94]	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			-1.25641e+01
Coefficient B			2.53958e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			481.30
Temperature range, max.			718.94
η	0.0006840	Pa×s	481.30	Calculated Property
η	0.0005198	Pa×s	507.70	Calculated Property
η	0.0004059	Pa×s	534.11	Calculated Property
η	0.0003245	Pa×s	560.51	Calculated Property
η	0.0002646	Pa×s	586.92	Calculated Property
η	0.0002197	Pa×s	613.32	Calculated Property
η	0.0001852	Pa×s	639.73	Calculated Property
η	0.0001582	Pa×s	666.13	Calculated Property
η	0.0001368	Pa×s	692.54	Calculated Property
η	0.0001196	Pa×s	718.94	Calculated Property

Similar Compounds

Find more compounds similar to 3-Phenylpropionic acid, 2,4,5-trichlorophenyl 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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