Chemical Properties of Benzeneacetic acid, «alpha»-methyl-, methyl ester (CAS 31508-44-8)

InChI

InChI=1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3

InChI Key

DZIQUZJSNSZOCH-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

COC(=O)C(C)c1ccccc1

Molecular Weight¹

164.20

CAS

31508-44-8

Other Names

• Methyl hydratropate
• Hydratropic acid, methyl
• Methyl 2-phenylpropionate

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4156		Relay (1.0) Calculated Property
ΔfG°	-167.08	kJ/mol	Joback Calculated Property
ΔfH°gas	-320.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.54	kJ/mol	Joback Calculated Property
ΔvapH°	62.00 ± 0.70	kJ/mol	NIST
IE	8.68	eV	Relay (1.0) Calculated Property
log10WS	-2.10		Relay (1.0) Calculated Property
logPoct/wat	1.963		Crippen Calculated Property
McVol	135.440	ml/mol	McGowan Calculated Property
Pc	2973.04	kPa	Joback Calculated Property
Inp	[1185.00; 1200.00]
Inp	1185.00		NIST
Inp	1200.00		NIST
Inp	1200.00		NIST
Tboil	484.64	K	Relay (1.0) Calculated Property
Tc	703.04	K	Relay (1.0) Calculated Property
Tfus	248.53	K	Relay (1.0) Calculated Property
Vc	0.479	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[296.48; 370.27]	J/mol×K	[512.86; 727.55]
Cp,gas	296.48	J/mol×K	512.86	Joback Calculated Property
Cp,gas	310.86	J/mol×K	548.64	Joback Calculated Property
Cp,gas	324.37	J/mol×K	584.42	Joback Calculated Property
Cp,gas	337.05	J/mol×K	620.20	Joback Calculated Property
Cp,gas	348.91	J/mol×K	655.99	Joback Calculated Property
Cp,gas	359.98	J/mol×K	691.77	Joback Calculated Property
Cp,gas	370.27	J/mol×K	727.55	Joback Calculated Property
η	[0.0001886; 0.0053537]	Pa×s	[256.21; 512.86]
η	0.0053537	Pa×s	256.21	Joback Calculated Property
η	0.0020570	Pa×s	298.99	Joback Calculated Property
η	0.0010042	Pa×s	341.76	Joback Calculated Property
η	0.0005750	Pa×s	384.53	Joback Calculated Property
η	0.0003681	Pa×s	427.31	Joback Calculated Property
η	0.0002556	Pa×s	470.08	Joback Calculated Property
η	0.0001886	Pa×s	512.86	Joback Calculated Property
ΔvapH	61.80 ± 0.70	kJ/mol	301.00	NIST

Similar Compounds

Find more compounds similar to Benzeneacetic acid, «alpha»-methyl-, methyl ester.

Sources

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

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