Chemical Properties of 2,5-Cyclohexadien-1-one, 3,4,4-trimethyl- (CAS 17429-31-1)

InChI

InChI=1S/C9H12O/c1-7-6-8(10)4-5-9(7,2)3/h4-6H,1-3H3

InChI Key

XWYNZKIPFPUMPJ-UHFFFAOYSA-N

Formula

C9H12O

SMILES

CC1=CC(=O)C=CC1(C)C

Molecular Weight¹

136.19

CAS

17429-31-1

Other Names

• 3,4,4-Trimethyl-2,5-cyclohexadienone
• 3,4,4-Trimethoxycyclohexa-2,5-dienone

• 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).
• 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
ΔfG°	-28.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-193.14	kJ/mol	Joback Calculated Property
ΔfusH°	6.17	kJ/mol	Joback Calculated Property
ΔvapH°	40.40	kJ/mol	Joback Calculated Property
log10WS	-2.23		Crippen Calculated Property
logPoct/wat	2.098		Crippen Calculated Property
McVol	119.780	ml/mol	McGowan Calculated Property
Pc	3302.95	kPa	Joback Calculated Property
Inp	[1235.00; 1235.00]
Inp	1235.00		NIST
Inp	1235.00		NIST
Tboil	496.23	K	Joback Calculated Property
Tc	728.82	K	Joback Calculated Property
Tfus	304.73	K	Joback Calculated Property
Vc	0.450	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[258.95; 336.88]	J/mol×K	[496.23; 728.82]
Cp,gas	258.95	J/mol×K	496.23	Joback Calculated Property
Cp,gas	273.90	J/mol×K	535.00	Joback Calculated Property
Cp,gas	287.94	J/mol×K	573.76	Joback Calculated Property
Cp,gas	301.16	J/mol×K	612.53	Joback Calculated Property
Cp,gas	313.66	J/mol×K	651.29	Joback Calculated Property
Cp,gas	325.54	J/mol×K	690.06	Joback Calculated Property
Cp,gas	336.88	J/mol×K	728.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Cyclohexadien-1-one, 3,4,4-trimethyl-.

Sources

• 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.