Chemical Properties of Methyl mandelate (CAS 4358-87-6)

InChI

InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3

InChI Key

ITATYELQCJRCCK-UHFFFAOYSA-N

Formula

C9H10O3

SMILES

COC(=O)C(O)c1ccccc1

Molecular Weight¹

166.17

CAS

4358-87-6

Other Names

• Methyl dl-mandelate
• Benzeneacetic acid, «alpha»-hydroxy-, methyl ester, (.+/-.)-
• Benzeneacetic acid, «alpha»-hydroxy-, methyl ester, (±)-
• Methyl hydroxy(phenyl)acetate
• DL-Mandelic acid, methyl ester
• NSC 6539
• Methyl 2-hydroxy-2-phenylethanoate
• methyl (±)-glycolate

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.6245		Relay (1.0) Calculated Property
ΔfG°	-235.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-461.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.46	kJ/mol	Joback Calculated Property
ΔvapH°	73.03	kJ/mol	Relay (1.0) Calculated Property
IE	8.98	eV	Relay (1.0) Calculated Property
log10WS	-0.62		Relay (1.0) Calculated Property
logPoct/wat	0.893		Crippen Calculated Property
McVol	127.220	ml/mol	McGowan Calculated Property
Pc	3881.95	kPa	Joback Calculated Property
Inp	[1244.00; 1309.20]
Inp	1309.20		NIST
Inp	1244.00		NIST
Tboil	502.53	K	Relay (1.0) Calculated Property
Tc	749.81	K	Relay (1.0) Calculated Property
Tfus	306.68	K	Relay (1.0) Calculated Property
Vc	0.455	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[304.57; 358.96]	J/mol×K	[600.03; 805.31]
Cp,gas	304.57	J/mol×K	600.03	Joback Calculated Property
Cp,gas	315.18	J/mol×K	634.24	Joback Calculated Property
Cp,gas	325.16	J/mol×K	668.46	Joback Calculated Property
Cp,gas	334.50	J/mol×K	702.67	Joback Calculated Property
Cp,gas	343.24	J/mol×K	736.89	Joback Calculated Property
Cp,gas	351.39	J/mol×K	771.10	Joback Calculated Property
Cp,gas	358.96	J/mol×K	805.31	Joback Calculated Property
η	[0.0000761; 0.0059290]	Pa×s	[335.59; 600.03]
η	0.0059290	Pa×s	335.59	Joback Calculated Property
η	0.0018822	Pa×s	379.66	Joback Calculated Property
η	0.0007586	Pa×s	423.74	Joback Calculated Property
η	0.0003629	Pa×s	467.81	Joback Calculated Property
η	0.0001971	Pa×s	511.88	Joback Calculated Property
η	0.0001179	Pa×s	555.96	Joback Calculated Property
η	0.0000761	Pa×s	600.03	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Methyl mandelate.

Sources

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

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