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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[193.27; 447.78]	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			-2.53000e+01
Coefficient B			9.80640e-01
Coefficient C			-7.16360e-04
Coefficient D			2.08800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	193.27	J/mol×K	273.00	Calculated Property
Cp,gas	241.22	J/mol×K	353.78	Calculated Property
Cp,gas	282.70	J/mol×K	434.56	Calculated Property
Cp,gas	318.39	J/mol×K	515.33	Calculated Property
Cp,gas	348.94	J/mol×K	596.11	Calculated Property
Cp,gas	375.02	J/mol×K	676.89	Calculated Property
Cp,gas	397.28	J/mol×K	757.67	Calculated Property
Cp,gas	416.39	J/mol×K	838.44	Calculated Property
Cp,gas	433.00	J/mol×K	919.22	Calculated Property
Cp,gas	447.78	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0023872; 0.0000388]	Pa×s	[367.93; 573.69]	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			-1.75229e+01
Coefficient B			4.22578e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			367.93
Temperature range, max.			573.69
η	0.0023872	Pa×s	367.93	Calculated Property
η	0.0012192	Pa×s	390.79	Calculated Property
η	0.0006707	Pa×s	413.65	Calculated Property
η	0.0003928	Pa×s	436.52	Calculated Property
η	0.0002426	Pa×s	459.38	Calculated Property
η	0.0001569	Pa×s	482.24	Calculated Property
η	0.0001055	Pa×s	505.10	Calculated Property
η	0.0000734	Pa×s	527.97	Calculated Property
η	0.0000527	Pa×s	550.83	Calculated Property
η	0.0000388	Pa×s	573.69	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

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