Chemical Properties of 2,2'-Dimethyl-4,4'-dinitrobibenzyl (CAS 87517-98-4)

InChI

InChI=1S/C16H16N2O4/c1-11-9-15(17(19)20)7-5-13(11)3-4-14-6-8-16(18(21)22)10-12(14)2/h5-10H,3-4H2,1-2H3

InChI Key

DUSWUNUUPHBELH-UHFFFAOYSA-N

Formula

C16H16N2O4

SMILES

Cc1cc([N+](=O)[O-])ccc1CCc1ccc([N+](=O)[O-])cc1C

Molecular Weight¹

300.31

CAS

87517-98-4

• 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	66.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.44	kJ/mol	Joback Calculated Property
ΔvapH°	120.48	kJ/mol	Relay (1.0) Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-5.70		Relay (1.0) Calculated Property
logPoct/wat	3.905		Crippen Calculated Property
McVol	223.620	ml/mol	McGowan Calculated Property
Inp	[452.39; 452.39]
Inp	452.39		NIST
Inp	452.39		NIST
Tboil	640.96	K	Relay (1.0) Calculated Property
Tfus	389.53	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	[673.17; 727.77]	J/mol×K	[942.64; 1209.86]
Cp,gas	673.17	J/mol×K	942.64	Joback Calculated Property
Cp,gas	684.88	J/mol×K	987.18	Joback Calculated Property
Cp,gas	695.43	J/mol×K	1031.71	Joback Calculated Property
Cp,gas	704.90	J/mol×K	1076.25	Joback Calculated Property
Cp,gas	713.38	J/mol×K	1120.79	Joback Calculated Property
Cp,gas	720.98	J/mol×K	1165.32	Joback Calculated Property
Cp,gas	727.77	J/mol×K	1209.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,2'-Dimethyl-4,4'-dinitrobibenzyl.

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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