Chemical Properties of Benzoic acid, 3,5-dinitro, 1-phenylethyl ester

InChI

InChI=1S/C15H12N2O6/c1-10(11-5-3-2-4-6-11)23-15(18)12-7-13(16(19)20)9-14(8-12)17(21)22/h2-10H,1H3

InChI Key

YATKDADIXNBBCZ-UHFFFAOYSA-N

Formula

C15H12N2O6

SMILES

CC(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1

Molecular Weight¹

316.27

• 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°	115.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-174.41	kJ/mol	Joback Calculated Property
ΔfusH°	43.90	kJ/mol	Joback Calculated Property
ΔvapH°	96.81	kJ/mol	Joback Calculated Property
log10WS	-5.51		Crippen Calculated Property
logPoct/wat	3.421		Crippen Calculated Property
McVol	216.970	ml/mol	McGowan Calculated Property
Pc	2635.25	kPa	Joback Calculated Property
Inp	[2310.00; 2377.00]
Inp	2310.00		NIST
Inp	2327.00		NIST
Inp	2344.00		NIST
Inp	2358.00		NIST
Inp	2377.00		NIST
Inp	2362.00		NIST
Inp	2370.00		NIST
Inp	2362.00		NIST
Tboil	985.45	K	Joback Calculated Property
Tc	1260.43	K	Joback Calculated Property
Tfus	681.07	K	Joback Calculated Property
Vc	0.842	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[647.67; 682.25]	J/mol×K	[985.45; 1260.43]
Cp,gas	647.67	J/mol×K	985.45	Joback Calculated Property
Cp,gas	656.37	J/mol×K	1031.28	Joback Calculated Property
Cp,gas	663.79	J/mol×K	1077.11	Joback Calculated Property
Cp,gas	670.00	J/mol×K	1122.94	Joback Calculated Property
Cp,gas	675.09	J/mol×K	1168.77	Joback Calculated Property
Cp,gas	679.15	J/mol×K	1214.60	Joback Calculated Property
Cp,gas	682.25	J/mol×K	1260.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3,5-dinitro, 1-phenylethyl ester.

Sources

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

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