Chemical Properties of Benzoic acid, 2-hydroxy-, 2-methylpropyl ester (CAS 87-19-4)

InChI

InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3

InChI Key

PTXDBYSCVQQBNF-UHFFFAOYSA-N

Formula

C11H14O3

SMILES

CC(C)COC(=O)c1ccccc1O

Molecular Weight¹

194.23

CAS

87-19-4

Other Names

• Salicylic acid, isobutyl ester
• Isobutyl o-hydroxybenzoate
• Isobutyl salicylate
• 2-Isobutoxycarbonylphenol
• 2-Methylpropyl o-hydroxybenzoate
• Orchindone
• 2-Methylpropyl salicylate
• Salicylic acid, 2-methylpropyl ester

• 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.
• I : 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	0.6895		Relay (1.0) Calculated Property
ΔfG°	-236.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-543.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.33	kJ/mol	Joback Calculated Property
ΔvapH°	67.53	kJ/mol	Relay (1.0) Calculated Property
IE	8.46	eV	Relay (1.0) Calculated Property
log10WS	-3.21		Relay (1.0) Calculated Property
logPoct/wat	2.205		Crippen Calculated Property
McVol	155.400	ml/mol	McGowan Calculated Property
Pc	3302.95	kPa	Joback Calculated Property
Inp	[1398.00; 1442.00]
Inp	1410.00		NIST
Inp	1442.00		NIST
Inp	1398.00		NIST
Inp	1410.00		NIST
Inp	1398.00		NIST
Inp	1442.00		NIST
I	[1896.00; 1924.00]
I	1896.00		NIST
I	1896.00		NIST
I	1924.00		NIST
Tboil	540.23	K	Relay (1.0) Calculated Property
Tc	757.63	K	Relay (1.0) Calculated Property
Tfus	276.73	K	Relay (1.0) Calculated Property
Vc	0.558	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[399.03; 466.52]	J/mol×K	[634.23; 858.14]
Cp,gas	399.03	J/mol×K	634.23	Joback Calculated Property
Cp,gas	412.17	J/mol×K	671.55	Joback Calculated Property
Cp,gas	424.47	J/mol×K	708.87	Joback Calculated Property
Cp,gas	435.99	J/mol×K	746.18	Joback Calculated Property
Cp,gas	446.79	J/mol×K	783.50	Joback Calculated Property
Cp,gas	456.95	J/mol×K	820.82	Joback Calculated Property
Cp,gas	466.52	J/mol×K	858.14	Joback Calculated Property
η	[0.0000240; 0.0009998]	Pa×s	[409.03; 634.23]
η	0.0009998	Pa×s	409.03	Joback Calculated Property
η	0.0004133	Pa×s	446.56	Joback Calculated Property
η	0.0001960	Pa×s	484.10	Joback Calculated Property
η	0.0001034	Pa×s	521.63	Joback Calculated Property
η	0.0000595	Pa×s	559.16	Joback Calculated Property
η	0.0000367	Pa×s	596.70	Joback Calculated Property
η	0.0000240	Pa×s	634.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-hydroxy-, 2-methylpropyl ester.

Sources

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

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