Chemical Properties of Butanoic acid, 3-methyl-, 3-phenyl-2-propenyl ester (CAS 140-27-2)

InChI

InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6+

InChI Key

FOCMOGKCPPTERB-RMKNXTFCSA-N

Formula

C14H18O2

SMILES

CC(C)CC(=O)OCC=Cc1ccccc1

Molecular Weight¹

218.29

CAS

140-27-2

Other Names

• Isovaleric acid, cinnamyl ester
• Cinnamyl isovalerate
• 3-Phenylallyl isovalerate

• 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).
• 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
ΔfH°gas	-313.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.11	kJ/mol	Joback Calculated Property
ΔvapH°	73.99	kJ/mol	Relay (1.0) Calculated Property
IE	8.39	eV	Relay (1.0) Calculated Property
log10WS	-3.92		Relay (1.0) Calculated Property
logPoct/wat	3.289		Crippen Calculated Property
McVol	187.500	ml/mol	McGowan Calculated Property
Inp	[1655.00; 1670.00]
Inp	1663.00		NIST
Inp	1670.00		NIST
Inp	1655.00		NIST
Inp	1670.00		NIST
Inp	1655.00		NIST
Inp	1663.00		NIST
I	[2271.00; 2329.00]
I	2289.00		NIST
I	2271.00		NIST
I	Outlier 2329.00		NIST
I	2289.00		NIST
I	2271.00		NIST
I	2289.00		NIST
Tboil	528.42	K	Relay (1.0) Calculated Property
Tc	759.03	K	Relay (1.0) Calculated Property
Tfus	275.69	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[468.40; 552.85]	J/mol×K	[608.54; 818.57]
Cp,gas	468.40	J/mol×K	608.54	Joback Calculated Property
Cp,gas	484.98	J/mol×K	643.54	Joback Calculated Property
Cp,gas	500.49	J/mol×K	678.55	Joback Calculated Property
Cp,gas	514.99	J/mol×K	713.55	Joback Calculated Property
Cp,gas	528.52	J/mol×K	748.56	Joback Calculated Property
Cp,gas	541.13	J/mol×K	783.56	Joback Calculated Property
Cp,gas	552.85	J/mol×K	818.57	Joback Calculated Property
η	[0.0001096; 0.0039314]	Pa×s	[296.21; 608.54]
η	0.0039314	Pa×s	296.21	Joback Calculated Property
η	0.0013861	Pa×s	348.27	Joback Calculated Property
η	0.0006409	Pa×s	400.32	Joback Calculated Property
η	0.0003539	Pa×s	452.38	Joback Calculated Property
η	0.0002209	Pa×s	504.43	Joback Calculated Property
η	0.0001506	Pa×s	556.48	Joback Calculated Property
η	0.0001096	Pa×s	608.54	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-methyl-, 3-phenyl-2-propenyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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