Chemical Properties of Benzoic acid, 2-hydroxy-, 1-methylethyl ester (CAS 607-85-2)

InChI

InChI=1S/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3

InChI Key

YEULQIJMIOWCHB-UHFFFAOYSA-N

Formula

C10H12O3

SMILES

CC(C)OC(=O)c1ccccc1O

Molecular Weight¹

180.20

CAS

607-85-2

Other Names

• Salicylic acid, isopropyl ester
• Isopropyl o-hydroxybenzoate
• Isopropyl salicylate

• 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.
• 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

Property	Value	Unit	Source
ΔfH°gas	-532.51	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.33	kJ/mol	Joback Calculated Property
ΔvapH°	66.00	kJ/mol	Relay (1.0) Calculated Property
IE	8.33	eV	Relay (1.0) Calculated Property
log10WS	-2.58		Relay (1.0) Calculated Property
logPoct/wat	1.957		Crippen Calculated Property
McVol	141.310	ml/mol	McGowan Calculated Property
Pc	3522.09	kPa	Joback Calculated Property
Inp	[1292.00; 1320.00]
Inp	1320.00		NIST
Inp	1292.00		NIST
Tboil	506.26	K	Relay (1.0) Calculated Property
Tc	737.34	K	Relay (1.0) Calculated Property
Tfus	273.31	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[348.02; 412.17]	J/mol×K	[593.48; 819.56]
Cp,gas	348.02	J/mol×K	593.48	Joback Calculated Property
Cp,gas	360.77	J/mol×K	631.16	Joback Calculated Property
Cp,gas	372.60	J/mol×K	668.84	Joback Calculated Property
Cp,gas	383.59	J/mol×K	706.52	Joback Calculated Property
Cp,gas	393.81	J/mol×K	744.20	Joback Calculated Property
Cp,gas	403.31	J/mol×K	781.88	Joback Calculated Property
Cp,gas	412.17	J/mol×K	819.56	Joback Calculated Property
η	[0.0000304; 0.0023872]	Pa×s	[367.93; 593.48]
η	0.0023872	Pa×s	367.93	Joback Calculated Property
η	0.0008232	Pa×s	405.52	Joback Calculated Property
η	0.0003401	Pa×s	443.11	Joback Calculated Property
η	0.0001613	Pa×s	480.71	Joback Calculated Property
η	0.0000853	Pa×s	518.30	Joback Calculated Property
η	0.0000491	Pa×s	555.89	Joback Calculated Property
η	0.0000304	Pa×s	593.48	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-hydroxy-, 1-methylethyl 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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