Chemical Properties of Acetic acid, phenyl-, isopentyl ester (CAS 102-19-2)

InChI

InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChI Key

QWBQBUWZZBUFHN-UHFFFAOYSA-N

Formula

C13H18O2

SMILES

CC(C)CCOC(=O)Cc1ccccc1

Molecular Weight¹

206.28

CAS

102-19-2

Other Names

• Benzeneacetic acid, 3-methylbutyl ester
• Isoamyl phenylacetate
• Isopentyl phenylacetate
• Phenylacetic acid, isopentyl ester
• Phenylacetic acid isoamyl ester
• Isopentyl alcohol, phenylacetate
• Phenylacetic acid, 3-methylbutyl ester
• 3-Methylbutyl phenylacetate
• NSC 60582

• 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_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	-386.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.31	kJ/mol	Joback Calculated Property
ΔvapH°	68.88	kJ/mol	Relay (1.0) Calculated Property
IE	8.61	eV	Relay (1.0) Calculated Property
log10WS	-3.37		Relay (1.0) Calculated Property
logPoct/wat	2.818		Crippen Calculated Property
McVol	177.710	ml/mol	McGowan Calculated Property
Pc	2220.80	kPa	Joback Calculated Property
Inp	[1460.00; 1503.00]
Inp	1471.70		NIST
Inp	1477.00		NIST
Inp	1471.70		NIST
Inp	1503.00		NIST
Inp	1460.00		NIST
Inp	1490.00		NIST
Inp	1490.00		NIST
Inp	1499.00		NIST
Inp	1470.00		NIST
Inp	1468.00		NIST
Inp	1503.00		NIST
Inp	1460.00		NIST
Inp	1490.00		NIST
Inp	1477.00		NIST
I	[1991.00; 2016.00]
I	2016.00		NIST
I	2016.00		NIST
I	2016.00		NIST
I	1991.00		NIST
Tboil	543.16	K	Relay (1.0) Calculated Property
Tc	748.53	K	Relay (1.0) Calculated Property
Tfus	239.97	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[438.14; 523.32]	J/mol×K	[581.50; 786.20]
Cp,gas	438.14	J/mol×K	581.50	Joback Calculated Property
Cp,gas	454.68	J/mol×K	615.62	Joback Calculated Property
Cp,gas	470.24	J/mol×K	649.73	Joback Calculated Property
Cp,gas	484.86	J/mol×K	683.85	Joback Calculated Property
Cp,gas	498.57	J/mol×K	717.97	Joback Calculated Property
Cp,gas	511.38	J/mol×K	752.08	Joback Calculated Property
Cp,gas	523.32	J/mol×K	786.20	Joback Calculated Property
η	[0.0001429; 0.0044974]	Pa×s	[290.02; 581.50]
η	0.0044974	Pa×s	290.02	Joback Calculated Property
η	0.0016759	Pa×s	338.60	Joback Calculated Property
η	0.0008000	Pa×s	387.18	Joback Calculated Property
η	0.0004504	Pa×s	435.76	Joback Calculated Property
η	0.0002845	Pa×s	484.34	Joback Calculated Property
η	0.0001954	Pa×s	532.92	Joback Calculated Property
η	0.0001429	Pa×s	581.50	Joback Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, phenyl-, isopentyl 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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