Chemical Properties of Benzeneacetic acid, 4-chloro-, oct-3-en-2-yl ester

InChI

InChI=1S/C16H21ClO2/c1-3-4-5-6-7-13(2)19-16(18)12-14-8-10-15(17)11-9-14/h6-11,13H,3-5,12H2,1-2H3/b7-6+

InChI Key

VCXIBZREMGTTKG-VOTSOKGWSA-N

Formula

C16H21ClO2

SMILES

CCCCC=CC(C)OC(=O)Cc1ccc(Cl)cc1

Molecular Weight¹

280.79

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	36.09	kJ/mol	Joback Calculated Property
logPoct/wat	4.561		Crippen Calculated Property
McVol	227.920	ml/mol	McGowan Calculated Property
Inp	[1930.00; 1930.00]
Inp	1930.00		NIST
Inp	1930.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Ionization energy, Log10 of Water solubility in mol/l 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	[305.62; 709.55]	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			-8.82600e+00
Coefficient B			1.36334e+00
Coefficient C			-8.23560e-04
Coefficient D			1.78600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	305.62	J/mol×K	273.00	Calculated Property
Cp,gas	378.33	J/mol×K	353.78	Calculated Property
Cp,gas	442.76	J/mol×K	434.56	Calculated Property
Cp,gas	499.48	J/mol×K	515.33	Calculated Property
Cp,gas	549.06	J/mol×K	596.11	Calculated Property
Cp,gas	592.06	J/mol×K	676.89	Calculated Property
Cp,gas	629.04	J/mol×K	757.67	Calculated Property
Cp,gas	660.58	J/mol×K	838.44	Calculated Property
Cp,gas	687.22	J/mol×K	919.22	Calculated Property
Cp,gas	709.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018623; 0.0001104]	Pa×s	[361.19; 633.43]	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			-1.28594e+01
Coefficient B			2.37426e+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.			361.19
Temperature range, max.			633.43
η	0.0018623	Pa×s	361.19	Calculated Property
η	0.0011206	Pa×s	391.44	Calculated Property
η	0.0007253	Pa×s	421.69	Calculated Property
η	0.0004975	Pa×s	451.94	Calculated Property
η	0.0003578	Pa×s	482.18	Calculated Property
η	0.0002676	Pa×s	512.43	Calculated Property
η	0.0002067	Pa×s	542.68	Calculated Property
η	0.0001641	Pa×s	572.93	Calculated Property
η	0.0001333	Pa×s	603.18	Calculated Property
η	0.0001104	Pa×s	633.43	Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetic acid, 4-chloro-, oct-3-en-2-yl 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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