Chemical Properties of 5-Phenylvaleric acid, 3-methylphenyl ester

InChI

InChI=1S/C18H20O2/c1-15-8-7-12-17(14-15)20-18(19)13-6-5-11-16-9-3-2-4-10-16/h2-4,7-10,12,14H,5-6,11,13H2,1H3

InChI Key

XITFYZFKGYNNNR-UHFFFAOYSA-N

Formula

C18H20O2

SMILES

Cc1cccc(OC(=O)CCCCc2ccccc2)c1

Molecular Weight¹

268.36

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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.
• 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
ΔfusH°	34.44	kJ/mol	Joback Calculated Property
IE	8.19	eV	Relay (1.0) Calculated Property
log10WS	-5.05		Relay (1.0) Calculated Property
logPoct/wat	4.313		Crippen Calculated Property
McVol	224.400	ml/mol	McGowan Calculated Property
Pc	1900.26	kPa	Joback Calculated Property
Inp	[2211.00; 2211.00]
Inp	2211.00		NIST
Inp	2211.00		NIST
Tboil	630.81	K	Relay (1.0) Calculated Property
Tfus	291.30	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[620.61; 703.36]	J/mol×K	[728.00; 951.86]
Cp,gas	620.61	J/mol×K	728.00	Joback Calculated Property
Cp,gas	637.43	J/mol×K	765.31	Joback Calculated Property
Cp,gas	652.97	J/mol×K	802.62	Joback Calculated Property
Cp,gas	667.28	J/mol×K	839.93	Joback Calculated Property
Cp,gas	680.41	J/mol×K	877.24	Joback Calculated Property
Cp,gas	692.42	J/mol×K	914.55	Joback Calculated Property
Cp,gas	703.36	J/mol×K	951.86	Joback Calculated Property
η	[0.0000860; 0.0012930]	Pa×s	[400.31; 728.00]
η	0.0012930	Pa×s	400.31	Joback Calculated Property
η	0.0006275	Pa×s	454.93	Joback Calculated Property
η	0.0003556	Pa×s	509.54	Joback Calculated Property
η	0.0002249	Pa×s	564.15	Joback Calculated Property
η	0.0001543	Pa×s	618.77	Joback Calculated Property
η	0.0001125	Pa×s	673.38	Joback Calculated Property
η	0.0000860	Pa×s	728.00	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-Phenylvaleric acid, 3-methylphenyl 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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