Chemical Properties of Benzoic acid, 3,5-dinitro-, phenylmethyl ester (CAS 10478-07-6)

InChI

InChI=1S/C14H10N2O6/c17-14(22-9-10-4-2-1-3-5-10)11-6-12(15(18)19)8-13(7-11)16(20)21/h1-8H,9H2

InChI Key

ULVFRRGXEDYWEM-UHFFFAOYSA-N

Formula

C14H10N2O6

SMILES

O=C(OCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

Molecular Weight¹

302.24

CAS

10478-07-6

Other Names

• Benzyl 3,5-dinitrobenzoate
• Benzoic acid, 3,5-dinitro, benzyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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
ΔfH°gas	-139.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.41	kJ/mol	Joback Calculated Property
ΔvapH°	106.83	kJ/mol	Relay (1.0) Calculated Property
IE	9.75	eV	Relay (1.0) Calculated Property
log10WS	-4.34		Relay (1.0) Calculated Property
logPoct/wat	2.860		Crippen Calculated Property
McVol	202.880	ml/mol	McGowan Calculated Property
Inp	[2325.00; 2377.00]
Inp	2325.00		NIST
Inp	2342.00		NIST
Inp	2357.00		NIST
Inp	2377.00		NIST
Inp	2325.00		NIST
Inp	2358.00		NIST
Inp	2368.00		NIST
Inp	2325.00		NIST
Inp	2358.00		NIST
Tboil	626.12	K	Relay (1.0) Calculated Property
Tfus	334.56	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[263.74; 599.04]	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			-1.26590e+01
Coefficient B			1.20092e+00
Coefficient C			-7.28320e-04
Coefficient D			1.39100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	263.74	J/mol×K	273.00	Calculated Property
Cp,gas	327.20	J/mol×K	353.78	Calculated Property
Cp,gas	383.09	J/mol×K	434.56	Calculated Property
Cp,gas	431.83	J/mol×K	515.33	Calculated Property
Cp,gas	473.88	J/mol×K	596.11	Calculated Property
Cp,gas	509.67	J/mol×K	676.89	Calculated Property
Cp,gas	539.64	J/mol×K	757.67	Calculated Property
Cp,gas	564.23	J/mol×K	838.44	Calculated Property
Cp,gas	583.89	J/mol×K	919.22	Calculated Property
Cp,gas	599.04	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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