Chemical Properties of 5-Phenylvaleric acid, 4-chlorophenyl ester

InChI

InChI=1S/C17H17ClO2/c18-15-10-12-16(13-11-15)20-17(19)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-13H,4-5,8-9H2

InChI Key

QTDNOYVRUFYGHX-UHFFFAOYSA-N

Formula

C17H17ClO2

SMILES

O=C(CCCCc1ccccc1)Oc1ccc(Cl)cc1

Molecular Weight¹

288.77

• 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°	36.04	kJ/mol	Joback Calculated Property
IE	8.30	eV	Relay (1.0) Calculated Property
log10WS	-5.42		Relay (1.0) Calculated Property
logPoct/wat	4.658		Crippen Calculated Property
McVol	222.550	ml/mol	McGowan Calculated Property
Pc	2001.91	kPa	Joback Calculated Property
Inp	[2272.00; 2272.00]
Inp	2272.00		NIST
Inp	2272.00		NIST
Tboil	638.65	K	Relay (1.0) Calculated Property
Tfus	312.22	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	[283.90; 672.66]	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			-2.77760e+01
Coefficient B			1.35350e+00
Coefficient C			-8.22160e-04
Coefficient D			1.69100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	283.90	J/mol×K	273.00	Calculated Property
Cp,gas	355.65	J/mol×K	353.78	Calculated Property
Cp,gas	419.02	J/mol×K	434.56	Calculated Property
Cp,gas	474.53	J/mol×K	515.33	Calculated Property
Cp,gas	522.73	J/mol×K	596.11	Calculated Property
Cp,gas	564.14	J/mol×K	676.89	Calculated Property
Cp,gas	599.31	J/mol×K	757.67	Calculated Property
Cp,gas	628.76	J/mol×K	838.44	Calculated Property
Cp,gas	653.03	J/mol×K	919.22	Calculated Property
Cp,gas	672.66	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011634; 0.0001184]	Pa×s	[418.96; 681.09]	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			-1.26944e+01
Coefficient B			2.48778e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			418.96
Temperature range, max.			681.09
η	0.0011634	Pa×s	418.96	Calculated Property
η	0.0007909	Pa×s	448.09	Calculated Property
η	0.0005636	Pa×s	477.21	Calculated Property
η	0.0004176	Pa×s	506.34	Calculated Property
η	0.0003196	Pa×s	535.46	Calculated Property
η	0.0002515	Pa×s	564.59	Calculated Property
η	0.0002026	Pa×s	593.71	Calculated Property
η	0.0001666	Pa×s	622.84	Calculated Property
η	0.0001393	Pa×s	651.96	Calculated Property
η	0.0001184	Pa×s	681.09	Calculated Property

Similar Compounds

Find more compounds similar to 5-Phenylvaleric acid, 4-chlorophenyl ester.

Sources

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

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