Chemical Properties of 4-butylbenzoic acid, 3-chloroprop-2-enyl ester

InChI

InChI=1S/C14H17ClO2/c1-2-3-5-12-6-8-13(9-7-12)14(16)17-11-4-10-15/h4,6-10H,2-3,5,11H2,1H3/b10-4+

InChI Key

FDTZLBPFIUPWST-ONNFQVAWSA-N

Formula

C14H17ClO2

SMILES

CCCCc1ccc(C(=O)OC/C=C/Cl)cc1

Molecular Weight¹

252.74

• ω : Acentric Factor.
• 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_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 Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation 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	[263.51; 605.83]	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			-5.32600e+00
Coefficient B			1.16742e+00
Coefficient C			-7.11560e-04
Coefficient D			1.55300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	263.51	J/mol×K	273.00	Calculated Property
Cp,gas	325.50	J/mol×K	353.78	Calculated Property
Cp,gas	380.36	J/mol×K	434.56	Calculated Property
Cp,gas	428.57	J/mol×K	515.33	Calculated Property
Cp,gas	470.63	J/mol×K	596.11	Calculated Property
Cp,gas	507.03	J/mol×K	676.89	Calculated Property
Cp,gas	538.26	J/mol×K	757.67	Calculated Property
Cp,gas	564.81	J/mol×K	838.44	Calculated Property
Cp,gas	587.17	J/mol×K	919.22	Calculated Property
Cp,gas	605.83	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017320; 0.0001403]	Pa×s	[353.65; 603.30]	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			-1.24326e+01
Coefficient B			2.14812e+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.			353.65
Temperature range, max.			603.30
η	0.0017320	Pa×s	353.65	Calculated Property
η	0.0011135	Pa×s	381.39	Calculated Property
η	0.0007600	Pa×s	409.13	Calculated Property
η	0.0005446	Pa×s	436.87	Calculated Property
η	0.0004060	Pa×s	464.61	Calculated Property
η	0.0003129	Pa×s	492.34	Calculated Property
η	0.0002479	Pa×s	520.08	Calculated Property
η	0.0002012	Pa×s	547.82	Calculated Property
η	0.0001665	Pa×s	575.56	Calculated Property
η	0.0001403	Pa×s	603.30	Calculated Property

Similar Compounds

Find more compounds similar to 4-butylbenzoic acid, 3-chloroprop-2-enyl ester.

Sources

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

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