Chemical Properties of Syn-7,14-dihydro-1,6:8,13-bismethano[14]annulene-7,14-dione (CAS 104713-92-0)

InChI

InChI=1S/C16H12O2/c17-15-11-5-1-2-6-12(9-11)16(18)14-8-4-3-7-13(15)10-14/h1-8H,9-10H2

InChI Key

KZGAVZQBBXMVGS-UHFFFAOYSA-N

Formula

C16H12O2

SMILES

O=C1C2=CC=CC=C(C2)C(=O)C2=CC=CC=C1C2

Molecular Weight¹

236.27

CAS

104713-92-0

• 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).
• 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	0.3821		Relay (1.0) Calculated Property
ΔfG°	100.58	kJ/mol	Joback Calculated Property
ΔfH°gas	130.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.48	kJ/mol	Joback Calculated Property
ΔvapH°	92.53	kJ/mol	Relay (1.0) Calculated Property
IE	[8.20; 8.60]	eV
IE	8.20	eV	NIST
IE	8.60	eV	NIST
log10WS	-4.01		Relay (1.0) Calculated Property
logPoct/wat	2.764		Crippen Calculated Property
McVol	181.060	ml/mol	McGowan Calculated Property
Pc	2878.12	kPa	Joback Calculated Property
Tboil	615.77	K	Relay (1.0) Calculated Property
Tc	895.81	K	Relay (1.0) Calculated Property
Tfus	495.88	K	Relay (1.0) Calculated Property
Vc	0.589	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[512.40; 585.42]	J/mol×K	[780.12; 1058.83]
Cp,gas	512.40	J/mol×K	780.12	Joback Calculated Property
Cp,gas	528.64	J/mol×K	826.57	Joback Calculated Property
Cp,gas	543.21	J/mol×K	873.02	Joback Calculated Property
Cp,gas	556.15	J/mol×K	919.48	Joback Calculated Property
Cp,gas	567.47	J/mol×K	965.93	Joback Calculated Property
Cp,gas	577.22	J/mol×K	1012.38	Joback Calculated Property
Cp,gas	585.42	J/mol×K	1058.83	Joback Calculated Property

Similar Compounds

Find more compounds similar to Syn-7,14-dihydro-1,6:8,13-bismethano[14]annulene-7,14-dione.

Sources

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

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