Chemical Properties of Butanoic acid, 1,1-dimethyl-2-phenylethyl ester (CAS 10094-34-5)

InChI

InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3

InChI Key

SHSGYHAHMQLYRB-UHFFFAOYSA-N

Formula

C14H20O2

SMILES

CCCC(=O)OC(C)(C)Cc1ccccc1

Molecular Weight¹

220.31

CAS

10094-34-5

Other Names

• Butyric acid, «alpha»,«alpha»-dimethylphenethyl ester
• «alpha»,«alpha»-Dimethylphenethyl alcohol, butyrate
• «alpha»,«alpha»-Dimethylphenethyl butyrate
• Benzyl dimethylcarbinyl butyrate
• Benzyl dimethylcarbinyl n-butyrate
• Dimethylbenzylcarbinyl butyrate
• Dimethyl benzyl carbinyl n-butyrate
• 1,1-Dimethyl-2-phenylethyl butyrate

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

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-425.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.01	kJ/mol	Joback Calculated Property
ΔvapH°	74.23	kJ/mol	Relay (1.0) Calculated Property
IE	8.82	eV	Relay (1.0) Calculated Property
log10WS	-3.29		Relay (1.0) Calculated Property
logPoct/wat	3.351		Crippen Calculated Property
McVol	191.800	ml/mol	McGowan Calculated Property
Inp	[1476.00; 1488.00]
Inp	1488.00		NIST
Inp	1476.00		NIST
Inp	1488.00		NIST
I	1889.00		NIST
Tboil	535.67	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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	[491.24; 580.27]	J/mol×K	[601.59; 810.70]
Cp,gas	491.24	J/mol×K	601.59	Joback Calculated Property
Cp,gas	508.78	J/mol×K	636.44	Joback Calculated Property
Cp,gas	525.18	J/mol×K	671.29	Joback Calculated Property
Cp,gas	540.47	J/mol×K	706.15	Joback Calculated Property
Cp,gas	554.72	J/mol×K	741.00	Joback Calculated Property
Cp,gas	567.97	J/mol×K	775.85	Joback Calculated Property
Cp,gas	580.27	J/mol×K	810.70	Joback Calculated Property
η	[0.0001225; 0.0036054]	Pa×s	[318.71; 601.59]
η	0.0036054	Pa×s	318.71	Joback Calculated Property
η	0.0014269	Pa×s	365.86	Joback Calculated Property
η	0.0006979	Pa×s	413.00	Joback Calculated Property
η	0.0003952	Pa×s	460.15	Joback Calculated Property
η	0.0002487	Pa×s	507.30	Joback Calculated Property
η	0.0001694	Pa×s	554.44	Joback Calculated Property
η	0.0001225	Pa×s	601.59	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 1,1-dimethyl-2-phenylethyl 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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