Chemical Properties of 4-Nitrobenzoic acid, 2-phenylethyl ester (CAS 57455-00-2)

InChI

InChI=1S/C15H13NO4/c17-15(13-6-8-14(9-7-13)16(18)19)20-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2

InChI Key

WFYVRFBHTYEHJV-UHFFFAOYSA-N

Formula

C15H13NO4

SMILES

O=C(OCCc1ccccc1)c1ccc([N+](=O)[O-])cc1

Molecular Weight¹

271.27

CAS

57455-00-2

Other Names

• Benzoic acid, 4-nitro, 2-phenylethyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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_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
ΔfG°	92.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-146.90	kJ/mol	Joback Calculated Property
ΔfusH°	36.45	kJ/mol	Joback Calculated Property
ΔvapH°	79.95	kJ/mol	Joback Calculated Property
log10WS	-4.40		Crippen Calculated Property
logPoct/wat	2.994		Crippen Calculated Property
McVol	199.550	ml/mol	McGowan Calculated Property
Pc	2621.78	kPa	Joback Calculated Property
Inp	[2156.00; 2230.00]
Inp	2156.00		NIST
Inp	2169.00		NIST
Inp	2169.00		NIST
Inp	2189.00		NIST
Inp	2211.00		NIST
Inp	2230.00		NIST
Inp	2189.00		NIST
Inp	2201.00		NIST
Inp	2189.00		NIST
Tboil	829.07	K	Joback Calculated Property
Tc	1084.98	K	Joback Calculated Property
Tfus	539.94	K	Joback Calculated Property
Vc	0.765	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[564.32; 621.45]	J/mol×K	[829.07; 1084.98]
Cp,gas	564.32	J/mol×K	829.07	Joback Calculated Property
Cp,gas	576.75	J/mol×K	871.72	Joback Calculated Property
Cp,gas	587.93	J/mol×K	914.37	Joback Calculated Property
Cp,gas	597.92	J/mol×K	957.02	Joback Calculated Property
Cp,gas	606.79	J/mol×K	999.67	Joback Calculated Property
Cp,gas	614.61	J/mol×K	1042.33	Joback Calculated Property
Cp,gas	621.45	J/mol×K	1084.98	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Nitrobenzoic acid, 2-phenylethyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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