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_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
ΔfH°gas	-461.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.04	kJ/mol	Joback Calculated Property
ΔvapH°	73.55	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	3690.97	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	749.45	K	Relay (1.0) Calculated Property
Tfus	305.57	K	Relay (1.0) Calculated Property
Vc	0.452	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	[301.94; 357.32]	J/mol×K	[582.16; 785.16]
Cp,gas	301.94	J/mol×K	582.16	Joback Calculated Property
Cp,gas	312.83	J/mol×K	615.99	Joback Calculated Property
Cp,gas	323.03	J/mol×K	649.83	Joback Calculated Property
Cp,gas	332.57	J/mol×K	683.66	Joback Calculated Property
Cp,gas	341.45	J/mol×K	717.49	Joback Calculated Property
Cp,gas	349.70	J/mol×K	751.32	Joback Calculated Property
Cp,gas	357.32	J/mol×K	785.16	Joback Calculated Property
η	[0.0000743; 0.0132536]	Pa×s	[305.76; 582.16]
η	0.0132536	Pa×s	305.76	Joback Calculated Property
η	0.0031729	Pa×s	351.83	Joback Calculated Property
η	0.0010577	Pa×s	397.89	Joback Calculated Property
η	0.0004428	Pa×s	443.96	Joback Calculated Property
η	0.0002184	Pa×s	490.03	Joback Calculated Property
η	0.0001216	Pa×s	536.09	Joback Calculated Property
η	0.0000743	Pa×s	582.16	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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