Chemical Properties of 4-Chlorobutyl benzoate (CAS 946-02-1)

InChI

InChI=1S/C11H13ClO2/c12-8-4-5-9-14-11(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

InChI Key

XFFQVVCNZAYQSJ-UHFFFAOYSA-N

Formula

C11H13ClO2

SMILES

O=C(OCCCCCl)c1ccccc1

Molecular Weight¹

212.67

CAS

946-02-1

• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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

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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[211.32; 484.68]	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			-2.71600e+00
Coefficient B			9.21900e-01
Coefficient C			-5.31600e-04
Coefficient D			9.71000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	211.32	J/mol×K	273.00	Calculated Property
Cp,gas	261.20	J/mol×K	353.78	Calculated Property
Cp,gas	305.48	J/mol×K	434.56	Calculated Property
Cp,gas	344.48	J/mol×K	515.33	Calculated Property
Cp,gas	378.50	J/mol×K	596.11	Calculated Property
Cp,gas	407.85	J/mol×K	676.89	Calculated Property
Cp,gas	432.84	J/mol×K	757.67	Calculated Property
Cp,gas	453.77	J/mol×K	838.44	Calculated Property
Cp,gas	470.95	J/mol×K	919.22	Calculated Property
Cp,gas	484.68	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0030151; 0.0002069]	Pa×s	[312.40; 549.32]	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			-1.20162e+01
Coefficient B			1.94066e+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.			312.40
Temperature range, max.			549.32
η	0.0030151	Pa×s	312.40	Calculated Property
η	0.0018605	Pa×s	338.72	Calculated Property
η	0.0012308	Pa×s	365.05	Calculated Property
η	0.0008608	Pa×s	391.37	Calculated Property
η	0.0006298	Pa×s	417.70	Calculated Property
η	0.0004782	Pa×s	444.02	Calculated Property
η	0.0003744	Pa×s	470.34	Calculated Property
η	0.0003009	Pa×s	496.67	Calculated Property
η	0.0002471	Pa×s	522.99	Calculated Property
η	0.0002069	Pa×s	549.32	Calculated Property

Similar Compounds

Find more compounds similar to 4-Chlorobutyl benzoate.

Sources

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

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