Chemical Properties of (.+/-.)-BDB (CAS 107447-03-0)

InChI

InChI=1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3

InChI Key

VHMRXGAIDDCGDU-UHFFFAOYSA-N

Formula

C11H15NO2

SMILES

CCC(N)Cc1ccc2c(c1)OCO2

Molecular Weight¹

193.24

CAS

107447-03-0

• 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).
• 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	0.6021		Relay (1.0) Calculated Property
ΔfG°	95.12	kJ/mol	Joback Calculated Property
ΔfH°gas	-265.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.20	kJ/mol	Joback Calculated Property
ΔvapH°	73.34	kJ/mol	Relay (1.0) Calculated Property
IE	7.91	eV	Relay (1.0) Calculated Property
log10WS	-2.54		Relay (1.0) Calculated Property
logPoct/wat	1.695		Crippen Calculated Property
McVol	152.950	ml/mol	McGowan Calculated Property
Pc	3217.33	kPa	Joback Calculated Property
Inp	[1619.50; 1619.50]
Inp	1619.50		NIST
Inp	1619.50		NIST
Tboil	550.39	K	Relay (1.0) Calculated Property
Tc	784.99	K	Relay (1.0) Calculated Property
Tfus	324.16	K	Relay (1.0) Calculated Property
Vc	0.569	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[405.69; 477.88]	J/mol×K	[625.12; 855.07]
Cp,gas	405.69	J/mol×K	625.12	Joback Calculated Property
Cp,gas	419.95	J/mol×K	663.45	Joback Calculated Property
Cp,gas	433.22	J/mol×K	701.77	Joback Calculated Property
Cp,gas	445.57	J/mol×K	740.10	Joback Calculated Property
Cp,gas	457.08	J/mol×K	778.42	Joback Calculated Property
Cp,gas	467.83	J/mol×K	816.75	Joback Calculated Property
Cp,gas	477.88	J/mol×K	855.07	Joback Calculated Property

Similar Compounds

Find more compounds similar to (.+/-.)-BDB.

Sources

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

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