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

InChI

InChI=1S/C11H12Cl2O2/c12-8-2-1-3-11(14)15-10-6-4-9(13)5-7-10/h4-7H,1-3,8H2

InChI Key

ZSYKPXRQYIMAOB-UHFFFAOYSA-N

Formula

C11H12Cl2O2

SMILES

O=C(CCCCCl)Oc1ccc(Cl)cc1

Molecular Weight¹

247.12

• 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).
• 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°	30.66	kJ/mol	Joback Calculated Property
IE	8.86	eV	Relay (1.0) Calculated Property
log10WS	-4.26		Relay (1.0) Calculated Property
logPoct/wat	3.655		Crippen Calculated Property
McVol	174.010	ml/mol	McGowan Calculated Property
Inp	[1780.00; 1780.00]
Inp	1780.00		NIST
Inp	1780.00		NIST
Tboil	569.64	K	Relay (1.0) Calculated Property
Tfus	302.18	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, 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	[227.27; 489.91]	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			2.44740e+01
Coefficient B			8.69200e-01
Coefficient C			-4.84960e-04
Coefficient D			8.12000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	227.27	J/mol×K	273.00	Calculated Property
Cp,gas	274.88	J/mol×K	353.78	Calculated Property
Cp,gas	317.27	J/mol×K	434.56	Calculated Property
Cp,gas	354.72	J/mol×K	515.33	Calculated Property
Cp,gas	387.48	J/mol×K	596.11	Calculated Property
Cp,gas	415.81	J/mol×K	676.89	Calculated Property
Cp,gas	439.96	J/mol×K	757.67	Calculated Property
Cp,gas	460.19	J/mol×K	838.44	Calculated Property
Cp,gas	476.75	J/mol×K	919.22	Calculated Property
Cp,gas	489.91	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0019138; 0.0001979]	Pa×s	[354.84; 582.40]	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			-1.20661e+01
Coefficient B			2.06072e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			354.84
Temperature range, max.			582.40
η	0.0019138	Pa×s	354.84	Calculated Property
η	0.0013006	Pa×s	380.12	Calculated Property
η	0.0009275	Pa×s	405.41	Calculated Property
η	0.0006882	Pa×s	430.69	Calculated Property
η	0.0005278	Pa×s	455.98	Calculated Property
η	0.0004163	Pa×s	481.26	Calculated Property
η	0.0003362	Pa×s	506.55	Calculated Property
η	0.0002770	Pa×s	531.83	Calculated Property
η	0.0002324	Pa×s	557.12	Calculated Property
η	0.0001979	Pa×s	582.40	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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