Chemical Properties of Pentanoic acid, 2-phenylethyl ester (CAS 7460-74-4)

InChI

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

InChI Key

PDGPIBIURNPBSE-UHFFFAOYSA-N

Formula

C13H18O2

SMILES

CCCCC(=O)OCCc1ccccc1

Molecular Weight¹

206.28

CAS

7460-74-4

Other Names

• Phenylethyl valerate
• Valeric acid, phenethyl ester
• 2-Phenethyl pentanoate
• Valeric acid, 2-phenylethyl ester
• Phenylethyl N-valerate
• 2-Phenylethyl pentanoate
• Phenethyl valerate
• Phenylethyl pentanoate
• NSC 404213

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6256		Relay (1.0) Calculated Property
ΔfG°	-139.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-376.88	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.84	kJ/mol	Joback Calculated Property
ΔvapH°	72.26	kJ/mol	Relay (1.0) Calculated Property
IE	8.73	eV	Relay (1.0) Calculated Property
log10WS	-3.34		Relay (1.0) Calculated Property
logPoct/wat	2.962		Crippen Calculated Property
McVol	177.710	ml/mol	McGowan Calculated Property
Pc	2204.15	kPa	Joback Calculated Property
Inp	[1517.00; 1539.00]
Inp	1539.00		NIST
Inp	1517.00		NIST
I	[2034.00; 2034.00]
I	2034.00		NIST
I	2034.00		NIST
Tboil	547.60	K	Relay (1.0) Calculated Property
Tc	747.25	K	Relay (1.0) Calculated Property
Tfus	227.21	K	Relay (1.0) Calculated Property
Vc	0.664	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[437.78; 521.34]	J/mol×K	[581.94; 782.56]
Cp,gas	437.78	J/mol×K	581.94	Joback Calculated Property
Cp,gas	453.93	J/mol×K	615.38	Joback Calculated Property
Cp,gas	469.16	J/mol×K	648.81	Joback Calculated Property
Cp,gas	483.49	J/mol×K	682.25	Joback Calculated Property
Cp,gas	496.95	J/mol×K	715.69	Joback Calculated Property
Cp,gas	509.55	J/mol×K	749.12	Joback Calculated Property
Cp,gas	521.34	J/mol×K	782.56	Joback Calculated Property
η	[0.0001527; 0.0032386]	Pa×s	[305.02; 581.94]
η	0.0032386	Pa×s	305.02	Joback Calculated Property
η	0.0013933	Pa×s	351.17	Joback Calculated Property
η	0.0007291	Pa×s	397.33	Joback Calculated Property
η	0.0004366	Pa×s	443.48	Joback Calculated Property
η	0.0002880	Pa×s	489.63	Joback Calculated Property
η	0.0002041	Pa×s	535.79	Joback Calculated Property
η	0.0001527	Pa×s	581.94	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 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.
These property values are available through the Cheméo API. A free account gives you an access key.