Chemical Properties of Oxatomide M (carbinol), acetylated

InChI

InChI=1S/C12H14N2O3/c1-9(15)17-8-4-7-14-11-6-3-2-5-10(11)13-12(14)16/h2-3,5-6H,4,7-8H2,1H3,(H,13,16)

InChI Key

UUYJFWDEEDGSIU-UHFFFAOYSA-N

Formula

C12H14N2O3

SMILES

CC(=O)OCCCn1c(=O)[nH]c2ccccc21

Molecular Weight¹

234.25

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.7308		Relay (1.0) Calculated Property
ΔfG°	-55.91	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-438.60	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	102.81	kJ/mol	Relay (1.0) Calculated Property
IE	7.87	eV	Relay (1.0) Calculated Property
log10WS	-2.32		Relay (1.0) Calculated Property
logPoct/wat	0.801		Crippen Calculated Property
McVol	174.290	ml/mol	McGowan Calculated Property
Pc	2873.68	kPa	Relay (1.0-beta) Calculated Property
Inp	[1700.00; 1700.00]
Inp	1700.00		NIST
Inp	1700.00		NIST
Tboil	642.77	K	Relay (1.0) Calculated Property
Tc	894.73	K	Relay (1.0) Calculated Property
Tfus	404.22	K	Relay (1.0) Calculated Property
Vc	0.652	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Oxatomide M (carbinol), acetylated.

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
• 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.