Chemical Properties of BENZOIC ACID, 3-HYDROXY-, 1-METHYLETHYL ESTER

InChI

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

InChI Key

VANDBVAFPVUVNX-UHFFFAOYSA-N

Formula

C10H12O3

SMILES

CC(C)OC(=O)c1cccc(O)c1

Molecular Weight¹

180.20

Other Names

• Benzoic acid, 3-hydroxy-, isopropyl ester
• Isopropyl 3-hydroxybenzoate

• 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).
• 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

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
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, 3-HYDROXY-, 1-METHYLETHYL ESTER.

Sources

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

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