Chemical Properties of p-Tolyl isobutyrate (CAS 103-93-5)

InChI

InChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3

InChI Key

UPPSFGGDKACIKP-UHFFFAOYSA-N

Formula

C11H14O2

SMILES

Cc1ccc(OC(=O)C(C)C)cc1

Molecular Weight¹

178.23

CAS

103-93-5

Other Names

• Propanoic acid, 2-methyl-, 4-methylphenyl ester
• Isobutyric acid, p-tolyl ester
• p-Cresyl isobutyrate
• p-Methylphenyl isobutyrate
• para-Tolyl isobutyrate
• Paracresyl isobutyrate
• 4-Methylphenyl 2-methylpropanoate

• 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).
• 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	-358.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.74	kJ/mol	Joback Calculated Property
ΔvapH°	59.15	kJ/mol	Relay (1.0) Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
logPoct/wat	2.556		Crippen Calculated Property
McVol	149.530	ml/mol	McGowan Calculated Property
Inp	[1289.00; 1291.00]
Inp	1289.00		NIST
Inp	1289.10		NIST
Inp	1291.00		NIST
Inp	1291.00		NIST
Inp	1289.00		NIST
I	[1763.00; 1763.00]
I	1763.00		NIST
I	1763.00		NIST
I	1763.00		NIST
Tboil	493.59	K	Relay (1.0) Calculated Property
Tc	712.32	K	Relay (1.0) Calculated Property
Tfus	281.92	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[341.99; 418.90]	J/mol×K	[540.72; 753.07]
Cp,gas	341.99	J/mol×K	540.72	Joback Calculated Property
Cp,gas	356.87	J/mol×K	576.11	Joback Calculated Property
Cp,gas	370.91	J/mol×K	611.50	Joback Calculated Property
Cp,gas	384.11	J/mol×K	646.89	Joback Calculated Property
Cp,gas	396.50	J/mol×K	682.29	Joback Calculated Property
Cp,gas	408.09	J/mol×K	717.68	Joback Calculated Property
Cp,gas	418.90	J/mol×K	753.07	Joback Calculated Property
η	[0.0001680; 0.0034553]	Pa×s	[280.00; 540.72]
η	0.0034553	Pa×s	280.00	Joback Calculated Property
η	0.0014880	Pa×s	323.45	Joback Calculated Property
η	0.0007823	Pa×s	366.91	Joback Calculated Property
η	0.0004713	Pa×s	410.36	Joback Calculated Property
η	0.0003129	Pa×s	453.81	Joback Calculated Property
η	0.0002231	Pa×s	497.27	Joback Calculated Property
η	0.0001680	Pa×s	540.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to p-Tolyl isobutyrate.

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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