Chemical Properties of 5-Phenylvaleric acid, 4-nitrophenyl ester

InChI

InChI=1S/C17H17NO4/c19-17(9-5-4-8-14-6-2-1-3-7-14)22-16-12-10-15(11-13-16)18(20)21/h1-3,6-7,10-13H,4-5,8-9H2

InChI Key

ZYOACALDCIBHLM-UHFFFAOYSA-N

Formula

C17H17NO4

SMILES

O=C(CCCCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1

Molecular Weight¹

299.32

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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°	43.21	kJ/mol	Joback Calculated Property
IE	8.74	eV	Relay (1.0) Calculated Property
log10WS	-4.97		Relay (1.0) Calculated Property
logPoct/wat	3.913		Crippen Calculated Property
McVol	227.730	ml/mol	McGowan Calculated Property
Pc	2092.66	kPa	Joback Calculated Property
Inp	[2595.00; 2595.00]
Inp	2595.00		NIST
Inp	2595.00		NIST
Tboil	652.56	K	Relay (1.0) Calculated Property
Tfus	340.76	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[297.66; 710.62]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.51760e+01
Coefficient B			1.44606e+00
Coefficient C			-8.80160e-04
Coefficient D			1.79900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	297.66	J/mol×K	273.00	Calculated Property
Cp,gas	374.21	J/mol×K	353.78	Calculated Property
Cp,gas	441.77	J/mol×K	434.56	Calculated Property
Cp,gas	500.90	J/mol×K	515.33	Calculated Property
Cp,gas	552.18	J/mol×K	596.11	Calculated Property
Cp,gas	596.17	J/mol×K	676.89	Calculated Property
Cp,gas	633.44	J/mol×K	757.67	Calculated Property
Cp,gas	664.56	J/mol×K	838.44	Calculated Property
Cp,gas	690.10	J/mol×K	919.22	Calculated Property
Cp,gas	710.62	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 5-Phenylvaleric acid, 4-nitrophenyl 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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