Chemical Properties of 3-(3-chloro, 4-isobutoxyphenyl)-2-methyl-propionic acid, methyl ester

InChI

InChI=1S/C15H21ClO3/c1-10(2)9-19-14-6-5-12(8-13(14)16)7-11(3)15(17)18-4/h5-6,8,10-11H,7,9H2,1-4H3

InChI Key

XXZOOMNHWNCCRK-UHFFFAOYSA-N

Formula

C15H21ClO3

SMILES

COC(=O)C(C)Cc1ccc(OCC(C)C)c(Cl)c1

Molecular Weight¹

284.78

• 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).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	30.58	kJ/mol	Joback Calculated Property
log10WS	-4.38		Relay (1.0) Calculated Property
logPoct/wat	3.726		Crippen Calculated Property
McVol	224.000	ml/mol	McGowan Calculated Property
Inp	[1875.30; 1875.30]
Inp	1875.30		NIST
Inp	1875.30		NIST
Tfus	310.27	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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 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	[316.05; 704.54]	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			4.43820e+01
Coefficient B			1.13158e+00
Coefficient C			-5.10520e-04
Coefficient D			3.91000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	316.05	J/mol×K	273.00	Calculated Property
Cp,gas	382.55	J/mol×K	353.78	Calculated Property
Cp,gas	442.92	J/mol×K	434.56	Calculated Property
Cp,gas	497.30	J/mol×K	515.33	Calculated Property
Cp,gas	545.80	J/mol×K	596.11	Calculated Property
Cp,gas	588.55	J/mol×K	676.89	Calculated Property
Cp,gas	625.68	J/mol×K	757.67	Calculated Property
Cp,gas	657.31	J/mol×K	838.44	Calculated Property
Cp,gas	683.55	J/mol×K	919.22	Calculated Property
Cp,gas	704.54	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014321; 0.0001042]	Pa×s	[374.75; 631.98]	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			-1.29863e+01
Coefficient B			2.41251e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			374.75
Temperature range, max.			631.98
η	0.0014321	Pa×s	374.75	Calculated Property
η	0.0009075	Pa×s	403.33	Calculated Property
η	0.0006109	Pa×s	431.91	Calculated Property
η	0.0004319	Pa×s	460.49	Calculated Property
η	0.0003180	Pa×s	489.07	Calculated Property
η	0.0002422	Pa×s	517.66	Calculated Property
η	0.0001898	Pa×s	546.24	Calculated Property
η	0.0001524	Pa×s	574.82	Calculated Property
η	0.0001249	Pa×s	603.40	Calculated Property
η	0.0001042	Pa×s	631.98	Calculated Property

Similar Compounds

Find more compounds similar to 3-(3-chloro, 4-isobutoxyphenyl)-2-methyl-propionic acid, methyl 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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