Chemical Properties of Dehydroelsholtzia ketone (CAS 6138-88-1)

InChI

InChI=1S/C10H12O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-6H,1-3H3

InChI Key

XWFVDCOWPBJQFH-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

CC(C)=CC(=O)c1occc1C

Molecular Weight¹

164.20

CAS

6138-88-1

• 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.
• I : 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	0.4804		Relay (1.0) Calculated Property
ΔfG°	-72.69	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-231.52	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	58.90	kJ/mol	Relay (1.0) Calculated Property
IE	8.54	eV	Relay (1.0) Calculated Property
log10WS	-2.76		Relay (1.0) Calculated Property
logPoct/wat	2.737		Crippen Calculated Property
McVol	135.440	ml/mol	McGowan Calculated Property
Pc	2779.51	kPa	Relay (1.0-beta) Calculated Property
Inp	[1275.00; 1306.10]
Inp	1306.10		NIST
Inp	1298.00		NIST
Inp	1287.00		NIST
Inp	1275.00		NIST
I	1884.00		NIST
Tboil	505.80	K	Relay (1.0) Calculated Property
Tc	712.11	K	Relay (1.0) Calculated Property
Tfus	327.71	K	Relay (1.0) Calculated Property
Vc	0.511	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Dehydroelsholtzia ketone.

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

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