Chemical Properties of Benzeneacetic acid, 2-methylpropyl ester (CAS 102-13-6)

InChI

InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChI Key

RJASFPFZACBKBE-UHFFFAOYSA-N

Formula

C12H16O2

SMILES

CC(C)COC(=O)Cc1ccccc1

Molecular Weight¹

192.25

CAS

102-13-6

Other Names

• Acetic acid, phenyl-, isobutyl ester
• Isobutyl «alpha»-toluate
• Isobutyl phenylacetate
• Phenylacetic acid, isobutyl ester
• Isobutyl phenylethanoate
• Phenylacetic acid, 2-methylpropyl ester
• 2-Methylpropyl phenylacetate
• Iphaneine
• NSC 6602

• 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	0.5437		Relay (1.0) Calculated Property
ΔfH°gas	-370.00	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.72	kJ/mol	Joback Calculated Property
ΔvapH°	63.99	kJ/mol	Relay (1.0) Calculated Property
IE	8.61	eV	Relay (1.0) Calculated Property
log10WS	-2.95		Relay (1.0) Calculated Property
logPoct/wat	2.428		Crippen Calculated Property
McVol	163.620	ml/mol	McGowan Calculated Property
Pc	2436.25	kPa	Joback Calculated Property
Inp	[1371.00; 1392.00]
Inp	1371.00		NIST
Inp	1392.00		NIST
Inp	1378.00		NIST
Inp	1392.00		NIST
Inp	1371.00		NIST
Inp	1378.00		NIST
I	[1864.00; 1864.00]
I	1864.00		NIST
I	1864.00		NIST
Tboil	529.40	K	Relay (1.0) Calculated Property
Tc	732.25	K	Relay (1.0) Calculated Property
Tfus	251.53	K	Relay (1.0) Calculated Property
Vc	0.603	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	[389.23; 471.23]	J/mol×K	[558.62; 766.52]
Cp,gas	389.23	J/mol×K	558.62	Joback Calculated Property
Cp,gas	405.16	J/mol×K	593.27	Joback Calculated Property
Cp,gas	420.16	J/mol×K	627.92	Joback Calculated Property
Cp,gas	434.24	J/mol×K	662.57	Joback Calculated Property
Cp,gas	447.43	J/mol×K	697.22	Joback Calculated Property
Cp,gas	459.75	J/mol×K	731.87	Joback Calculated Property
Cp,gas	471.23	J/mol×K	766.52	Joback Calculated Property
η	[0.0001581; 0.0048185]	Pa×s	[278.75; 558.62]
η	0.0048185	Pa×s	278.75	Joback Calculated Property
η	0.0018125	Pa×s	325.39	Joback Calculated Property
η	0.0008712	Pa×s	372.04	Joback Calculated Property
η	0.0004930	Pa×s	418.68	Joback Calculated Property
η	0.0003127	Pa×s	465.33	Joback Calculated Property
η	0.0002155	Pa×s	511.97	Joback Calculated Property
η	0.0001581	Pa×s	558.62	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetic acid, 2-methylpropyl 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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