Chemical Properties of 2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester (CAS 122-67-8)

InChI

InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+

InChI Key

IQZUZPKOFSOVET-CMDGGOBGSA-N

Formula

C13H16O2

SMILES

CC(C)COC(=O)C=Cc1ccccc1

Molecular Weight¹

204.26

CAS

122-67-8

Other Names

• Cinnamic acid, isobutyl ester
• Isobutyl cinnamate
• Labdanol
• Isobutyl cinammate

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-303.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.51	kJ/mol	Joback Calculated Property
ΔvapH°	67.82	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
log10WS	-3.93		Relay (1.0) Calculated Property
logPoct/wat	2.899		Crippen Calculated Property
McVol	173.410	ml/mol	McGowan Calculated Property
Inp	[1598.00; 1619.00]
Inp	1598.00		NIST
Inp	1601.00		NIST
Inp	1619.00		NIST
Inp	1598.00		NIST
Inp	1619.00		NIST
Inp	1601.00		NIST
Inp	1598.00		NIST
I	[2230.00; 2255.00]
I	2230.00		NIST
I	2255.00		NIST
I	2230.00		NIST
Tboil	553.98	K	Relay (1.0) Calculated Property
Tfus	294.67	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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	[418.52; 500.12]	J/mol×K	[585.66; 799.18]
Cp,gas	418.52	J/mol×K	585.66	Joback Calculated Property
Cp,gas	434.58	J/mol×K	621.25	Joback Calculated Property
Cp,gas	449.60	J/mol×K	656.83	Joback Calculated Property
Cp,gas	463.62	J/mol×K	692.42	Joback Calculated Property
Cp,gas	476.68	J/mol×K	728.01	Joback Calculated Property
Cp,gas	488.84	J/mol×K	763.60	Joback Calculated Property
Cp,gas	500.12	J/mol×K	799.18	Joback Calculated Property
η	[0.0001217; 0.0042502]	Pa×s	[284.94; 585.66]
η	0.0042502	Pa×s	284.94	Joback Calculated Property
η	0.0015096	Pa×s	335.06	Joback Calculated Property
η	0.0007020	Pa×s	385.18	Joback Calculated Property
η	0.0003894	Pa×s	435.30	Joback Calculated Property
η	0.0002439	Pa×s	485.42	Joback Calculated Property
η	0.0001668	Pa×s	535.54	Joback Calculated Property
η	0.0001217	Pa×s	585.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Propenoic acid, 3-phenyl-, 2-methylpropyl 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.
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