Chemical Properties of Hexobarbital M (OH, -H2O)

InChI

InChI=1S/C11H12N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-3,5H,4,6H2,1H3,(H2,12,13,14,15,16)

InChI Key

ZQVVGVBZKRIZQO-UHFFFAOYSA-N

Formula

C11H12N2O3

SMILES

CC1(C2=CC=CCC2)C(=O)NC(=O)NC1=O

Molecular Weight¹

220.22

• 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	0.5125		Relay (1.0) Calculated Property
ΔfG°	-49.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-437.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.31	kJ/mol	Joback Calculated Property
ΔvapH°	88.10	kJ/mol	Relay (1.0) Calculated Property
IE	8.68	eV	Relay (1.0) Calculated Property
log10WS	-2.69		Relay (1.0) Calculated Property
logPoct/wat	0.635		Crippen Calculated Property
McVol	160.200	ml/mol	McGowan Calculated Property
Pc	4036.37	kPa	Joback Calculated Property
Inp	[1970.00; 1970.00]
Inp	1970.00		NIST
Inp	1970.00		NIST
Tboil	582.18	K	Relay (1.0) Calculated Property
Tc	872.92	K	Relay (1.0) Calculated Property
Tfus	486.59	K	Relay (1.0) Calculated Property
Vc	0.539	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[484.83; 576.17]	J/mol×K	[798.95; 1093.99]
Cp,gas	484.83	J/mol×K	798.95	Joback Calculated Property
Cp,gas	503.18	J/mol×K	848.12	Joback Calculated Property
Cp,gas	520.24	J/mol×K	897.30	Joback Calculated Property
Cp,gas	536.04	J/mol×K	946.47	Joback Calculated Property
Cp,gas	550.61	J/mol×K	995.64	Joback Calculated Property
Cp,gas	563.97	J/mol×K	1044.81	Joback Calculated Property
Cp,gas	576.17	J/mol×K	1093.99	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexobarbital M (OH, -H2O).

Sources

• Cheméo Relay (1.0)
• 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.