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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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

Property	Value	Unit	Source
ω	0.6812		Relay (... Calculated Property
ΔfG°	-187.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-620.84	kJ/mol	Relay (... Calculated Property
ΔfusH°	29.00	kJ/mol	Joback Calculated Property
ΔvapH°	83.69	kJ/mol	Relay (... Calculated Property
IE	8.21	eV	Relay (... Calculated Property
log10WS	-4.38		Relay (... Calculated Property
logPoct/wat	3.726		Crippen Calculated Property
McVol	224.000	ml/mol	McGowan Calculated Property
Pc	1812.32	kPa	Joback Calculated Property
Inp	[1875.30; 1875.30]
Inp	1875.30		NIST
Inp	1875.30		NIST
Tboil	570.79	K	Relay (... Calculated Property
Tc	788.81	K	Relay (... Calculated Property
Tfus	316.66	K	Relay (... Calculated Property
Vc	0.815	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[603.43; 683.00]	J/mol×K	[714.50; 922.64]
Cp,gas	603.43	J/mol×K	714.50	Joback Calculated Property
Cp,gas	619.09	J/mol×K	749.19	Joback Calculated Property
Cp,gas	633.78	J/mol×K	783.88	Joback Calculated Property
Cp,gas	647.50	J/mol×K	818.57	Joback Calculated Property
Cp,gas	660.28	J/mol×K	853.26	Joback Calculated Property
Cp,gas	672.10	J/mol×K	887.95	Joback Calculated Property
Cp,gas	683.00	J/mol×K	922.64	Joback Calculated Property
η	[0.0000819; 0.0010634]	Pa×s	[404.58; 714.50]
η	0.0010634	Pa×s	404.58	Joback Calculated Property
η	0.0005446	Pa×s	456.23	Joback Calculated Property
η	0.0003196	Pa×s	507.89	Joback Calculated Property
η	0.0002070	Pa×s	559.54	Joback Calculated Property
η	0.0001442	Pa×s	611.19	Joback Calculated Property
η	0.0001063	Pa×s	662.85	Joback Calculated Property
η	0.0000819	Pa×s	714.50	Joback 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)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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