Chemical Properties of Propanoic acid, 2,2-dimethyl-, 2-phenylethyl ester (CAS 67662-96-8)

InChI

InChI=1S/C13H18O2/c1-13(2,3)12(14)15-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3

InChI Key

DPVYDTACPLLHCF-UHFFFAOYSA-N

Formula

C13H18O2

SMILES

CC(C)(C)C(=O)OCCc1ccccc1

Molecular Weight¹

206.28

CAS

67662-96-8

Other Names

• 2,2-Dimethylpropanoic acid, 2-phenylethyl ester
• 2,2-Dimethylpropionic acid, 2-phenylethyl ester
• Centifolyl
• Phenethyl pivalate
• Phenylethyl pivalate
• Pivalic acid, 2-phenylethyl ester
• Pivarose

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

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-376.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.42	kJ/mol	Joback Calculated Property
ΔvapH°	71.91	kJ/mol	Relay (1.0) Calculated Property
IE	8.76	eV	Relay (1.0) Calculated Property
log10WS	-3.24		Relay (1.0) Calculated Property
logPoct/wat	2.818		Crippen Calculated Property
McVol	177.710	ml/mol	McGowan Calculated Property
Pc	2244.00	kPa	Joback Calculated Property
Inp	[1400.00; 1400.00]
Inp	1400.00		NIST
Inp	1400.00		NIST
I	[1801.00; 1832.00]
I	1801.00		NIST
I	1801.00		NIST
I	1832.00		NIST
I	1801.00		NIST
Tboil	524.13	K	Relay (1.0) Calculated Property
Tfus	235.30	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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	[440.92; 527.43]	J/mol×K	[578.71; 791.27]
Cp,gas	440.92	J/mol×K	578.71	Joback Calculated Property
Cp,gas	458.02	J/mol×K	614.14	Joback Calculated Property
Cp,gas	473.98	J/mol×K	649.56	Joback Calculated Property
Cp,gas	488.85	J/mol×K	684.99	Joback Calculated Property
Cp,gas	502.68	J/mol×K	720.42	Joback Calculated Property
Cp,gas	515.53	J/mol×K	755.84	Joback Calculated Property
Cp,gas	527.43	J/mol×K	791.27	Joback Calculated Property
η	[0.0001383; 0.0039473]	Pa×s	[307.44; 578.71]
η	0.0039473	Pa×s	307.44	Joback Calculated Property
η	0.0015783	Pa×s	352.65	Joback Calculated Property
η	0.0007773	Pa×s	397.86	Joback Calculated Property
η	0.0004423	Pa×s	443.07	Joback Calculated Property
η	0.0002794	Pa×s	488.29	Joback Calculated Property
η	0.0001908	Pa×s	533.50	Joback Calculated Property
η	0.0001383	Pa×s	578.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2,2-dimethyl-, 2-phenylethyl 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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