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_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
ΔfH°gas	-543.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.92	kJ/mol	Joback Calculated Property
ΔvapH°	68.32	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	3152.62	kPa	Joback Calculated Property
Inp	[1398.00; 1442.00]
Inp	1410.00		NIST
Inp	1398.00		NIST
Inp	1442.00		NIST
Inp	1398.00		NIST
Inp	1410.00		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	758.77	K	Relay (1.0) Calculated Property
Tfus	274.07	K	Relay (1.0) Calculated Property
Vc	0.557	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[395.64; 463.85]	J/mol×K	[616.36; 838.25]
Cp,gas	395.64	J/mol×K	616.36	Joback Calculated Property
Cp,gas	409.10	J/mol×K	653.34	Joback Calculated Property
Cp,gas	421.63	J/mol×K	690.32	Joback Calculated Property
Cp,gas	433.31	J/mol×K	727.30	Joback Calculated Property
Cp,gas	444.19	J/mol×K	764.28	Joback Calculated Property
Cp,gas	454.35	J/mol×K	801.27	Joback Calculated Property
Cp,gas	463.85	J/mol×K	838.25	Joback Calculated Property
η	[0.0000240; 0.0019214]	Pa×s	[379.20; 616.36]
η	0.0019214	Pa×s	379.20	Joback Calculated Property
η	0.0006555	Pa×s	418.73	Joback Calculated Property
η	0.0002692	Pa×s	458.25	Joback Calculated Property
η	0.0001274	Pa×s	497.78	Joback Calculated Property
η	0.0000673	Pa×s	537.31	Joback Calculated Property
η	0.0000388	Pa×s	576.83	Joback Calculated Property
η	0.0000240	Pa×s	616.36	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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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