Chemical Properties of Propanoic acid, 2-methyl-, phenylmethyl ester (CAS 103-28-6)

InChI

InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChI Key

UIKJRDSCEYGECG-UHFFFAOYSA-N

Formula

C11H14O2

SMILES

CC(C)C(=O)OCc1ccccc1

Molecular Weight¹

178.23

CAS

103-28-6

Other Names

• Isobutyric acid, benzyl ester
• Benzyl isobutanoate
• Benzyl isobutyrate
• Benzyl 2-methylpropionate
• Benzylester kyseliny isomaselne

• 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.
• I : 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	0.5013		Relay (1.0) Calculated Property
ΔfH°gas	-314.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.13	kJ/mol	Joback Calculated Property
ΔvapH°	59.87	kJ/mol	Relay (1.0) Calculated Property
IE	8.94	eV	Relay (1.0) Calculated Property
log10WS	-2.50		Relay (1.0) Calculated Property
logPoct/wat	2.386		Crippen Calculated Property
McVol	149.530	ml/mol	McGowan Calculated Property
Pc	2684.64	kPa	Joback Calculated Property
Inp	[1266.00; 1306.00]
Inp	1288.00		NIST
Inp	1288.00		NIST
Inp	1305.00		NIST
Inp	1269.00		NIST
Inp	1306.00		NIST
Inp	1269.00		NIST
Inp	1266.00		NIST
Inp	1298.00		NIST
Inp	1297.00		NIST
Inp	1277.00		NIST
Inp	1305.00		NIST
Inp	1266.00		NIST
Inp	1269.00		NIST
Inp	1288.00		NIST
I	[1771.00; 1797.00]
I	1797.00		NIST
I	1771.00		NIST
I	1771.00		NIST
Tboil	484.62	K	Relay (1.0) Calculated Property
Tc	711.31	K	Relay (1.0) Calculated Property
Tfus	233.91	K	Relay (1.0) Calculated Property
Vc	0.555	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	[341.98; 420.20]	J/mol×K	[535.74; 746.99]
Cp,gas	341.98	J/mol×K	535.74	Joback Calculated Property
Cp,gas	357.20	J/mol×K	570.95	Joback Calculated Property
Cp,gas	371.51	J/mol×K	606.16	Joback Calculated Property
Cp,gas	384.95	J/mol×K	641.36	Joback Calculated Property
Cp,gas	397.52	J/mol×K	676.57	Joback Calculated Property
Cp,gas	409.27	J/mol×K	711.78	Joback Calculated Property
Cp,gas	420.20	J/mol×K	746.99	Joback Calculated Property
η	[0.0001734; 0.0051094]	Pa×s	[267.48; 535.74]
η	0.0051094	Pa×s	267.48	Joback Calculated Property
η	0.0019416	Pa×s	312.19	Joback Calculated Property
η	0.0009402	Pa×s	356.90	Joback Calculated Property
η	0.0005351	Pa×s	401.61	Joback Calculated Property
η	0.0003409	Pa×s	446.32	Joback Calculated Property
η	0.0002358	Pa×s	491.03	Joback Calculated Property
η	0.0001734	Pa×s	535.74	Joback Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2-methyl-, phenylmethyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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