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

• ω : Acentric Factor.
• 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).
• 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).
• 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
ω	0.8375		Relay (1.0) Calculated Property
ΔfG°	341.24	kJ/mol	Joback Calculated Property
ΔfH°gas	66.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.44	kJ/mol	Joback Calculated Property
ΔvapH°	119.94	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
Pc	2208.29	kPa	Joback Calculated Property
Inp	[452.39; 452.39]
Inp	452.39		NIST
Inp	452.39		NIST
Tboil	640.96	K	Relay (1.0) Calculated Property
Tc	963.49	K	Relay (1.0) Calculated Property
Tfus	393.75	K	Relay (1.0) Calculated Property
Vc	0.788	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[673.11; 727.73]	J/mol×K	[942.44; 1209.60]
Cp,gas	673.11	J/mol×K	942.44	Joback Calculated Property
Cp,gas	684.83	J/mol×K	986.97	Joback Calculated Property
Cp,gas	695.38	J/mol×K	1031.49	Joback Calculated Property
Cp,gas	704.85	J/mol×K	1076.02	Joback Calculated Property
Cp,gas	713.34	J/mol×K	1120.55	Joback Calculated Property
Cp,gas	720.94	J/mol×K	1165.08	Joback Calculated Property
Cp,gas	727.73	J/mol×K	1209.60	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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