Chemical Properties of 5-Chlorovaleric acid, 3-methylphenyl ester

InChI

InChI=1S/C12H15ClO2/c1-10-5-4-6-11(9-10)15-12(14)7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3

InChI Key

RDYAPVUPQWREBE-UHFFFAOYSA-N

Formula

C12H15ClO2

SMILES

Cc1cccc(OC(=O)CCCCCl)c1

Molecular Weight¹

226.70

• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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	[235.08; 533.23]	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			1.06740e+01
Coefficient B			9.57420e-01
Coefficient C			-5.18960e-04
Coefficient D			8.41000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	235.08	J/mol×K	273.00	Calculated Property
Cp,gas	288.16	J/mol×K	353.78	Calculated Property
Cp,gas	335.63	J/mol×K	434.56	Calculated Property
Cp,gas	377.75	J/mol×K	515.33	Calculated Property
Cp,gas	414.81	J/mol×K	596.11	Calculated Property
Cp,gas	447.05	J/mol×K	676.89	Calculated Property
Cp,gas	474.74	J/mol×K	757.67	Calculated Property
Cp,gas	498.16	J/mol×K	838.44	Calculated Property
Cp,gas	517.57	J/mol×K	919.22	Calculated Property
Cp,gas	533.23	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021181; 0.0001917]	Pa×s	[336.19; 567.13]	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			-1.20574e+01
Coefficient B			1.98356e+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.			336.19
Temperature range, max.			567.13
η	0.0021181	Pa×s	336.19	Calculated Property
η	0.0013939	Pa×s	361.85	Calculated Property
η	0.0009696	Pa×s	387.51	Calculated Property
η	0.0007056	Pa×s	413.17	Calculated Property
η	0.0005329	Pa×s	438.83	Calculated Property
η	0.0004151	Pa×s	464.49	Calculated Property
η	0.0003320	Pa×s	490.15	Calculated Property
η	0.0002714	Pa×s	515.81	Calculated Property
η	0.0002262	Pa×s	541.47	Calculated Property
η	0.0001917	Pa×s	567.13	Calculated Property

Similar Compounds

Find more compounds similar to 5-Chlorovaleric acid, 3-methylphenyl 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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