Chemical Properties of meta,para'-«alpha»-Hydroxydinitrodiphenylacetic acid, methyl ester

InChI

InChI=1S/C15H12N2O7/c1-24-14(18)15(19,10-5-7-12(8-6-10)16(20)21)11-3-2-4-13(9-11)17(22)23/h2-9,19H,1H3

InChI Key

HACBTDREEDFIAQ-UHFFFAOYSA-N

Formula

C15H12N2O7

SMILES

COC(=O)C(O)(c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1

Molecular Weight¹

332.26

Other Names

• 3-Nitrophenyl-4-nitrophenyl-hydroxyacetic acid, methyl 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	-327.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.67	kJ/mol	Joback Calculated Property
ΔvapH°	119.46	kJ/mol	Relay (1.0) Calculated Property
IE	9.44	eV	Relay (1.0) Calculated Property
log10WS	-3.42		Relay (1.0) Calculated Property
logPoct/wat	1.912		Crippen Calculated Property
McVol	222.840	ml/mol	McGowan Calculated Property
Inp	[2677.00; 2693.00]
Inp	2693.00		NIST
Inp	2677.00		NIST
Inp	2677.00		NIST
Inp	2693.00		NIST
Inp	2677.00		NIST
Tboil	622.29	K	Relay (1.0) Calculated Property
Tfus	348.77	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[680.36; 707.98]	J/mol×K	[1056.97; 1321.07]
Cp,gas	680.36	J/mol×K	1056.97	Joback Calculated Property
Cp,gas	686.67	J/mol×K	1100.99	Joback Calculated Property
Cp,gas	692.13	J/mol×K	1145.00	Joback Calculated Property
Cp,gas	696.87	J/mol×K	1189.02	Joback Calculated Property
Cp,gas	701.02	J/mol×K	1233.04	Joback Calculated Property
Cp,gas	704.68	J/mol×K	1277.05	Joback Calculated Property
Cp,gas	707.98	J/mol×K	1321.07	Joback Calculated Property

Similar Compounds

Find more compounds similar to meta,para'-«alpha»-Hydroxydinitrodiphenylacetic acid, methyl 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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