Chemical Properties of 2-Phenoxyethyl isobutyrate (CAS 103-60-6)

InChI

InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChI Key

MJTPMXWJHPOWGH-UHFFFAOYSA-N

Formula

C12H16O3

SMILES

CC(C)C(=O)OCCOc1ccccc1

Molecular Weight¹

208.25

CAS

103-60-6

Other Names

• Propanoic acid, 2-methyl-, 2-phenoxyethyl ester
• Isobutyric acid, 2-phenoxyethyl ester
• «beta»-Phenoxyethyl iso-butyrate
• Phenoxyethyl isobutyrate

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6126		Relay (1.0) Calculated Property
ΔfH°gas	-479.80	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.33	kJ/mol	Joback Calculated Property
ΔvapH°	77.53	kJ/mol	Relay (1.0) Calculated Property
IE	8.58	eV	Relay (1.0) Calculated Property
log10WS	-2.75		Relay (1.0) Calculated Property
logPoct/wat	2.265		Crippen Calculated Property
McVol	169.490	ml/mol	McGowan Calculated Property
Pc	2495.01	kPa	Joback Calculated Property
Inp	[1482.50; 1493.00]
Inp	1482.50		NIST
Inp	1493.00		NIST
Inp	1482.50		NIST
Inp	1493.00		NIST
I	[2100.00; 2106.00]
I	2100.00		NIST
I	2100.00		NIST
I	2106.00		NIST
Tboil	536.76	K	Relay (1.0) Calculated Property
Tc	738.02	K	Relay (1.0) Calculated Property
Tfus	278.58	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[420.15; 498.98]	J/mol×K	[598.91; 806.97]
Cp,gas	420.15	J/mol×K	598.91	Joback Calculated Property
Cp,gas	435.37	J/mol×K	633.59	Joback Calculated Property
Cp,gas	449.74	J/mol×K	668.26	Joback Calculated Property
Cp,gas	463.27	J/mol×K	702.94	Joback Calculated Property
Cp,gas	475.99	J/mol×K	737.62	Joback Calculated Property
Cp,gas	487.88	J/mol×K	772.30	Joback Calculated Property
Cp,gas	498.98	J/mol×K	806.97	Joback Calculated Property
η	[0.0001378; 0.0020694]	Pa×s	[330.81; 598.91]
η	0.0020694	Pa×s	330.81	Joback Calculated Property
η	0.0010071	Pa×s	375.49	Joback Calculated Property
η	0.0005713	Pa×s	420.18	Joback Calculated Property
η	0.0003614	Pa×s	464.86	Joback Calculated Property
η	0.0002477	Pa×s	509.54	Joback Calculated Property
η	0.0001805	Pa×s	554.23	Joback Calculated Property
η	0.0001378	Pa×s	598.91	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Phenoxyethyl isobutyrate.

Sources

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

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