Chemical Properties of Cyclohexanone, 3,3,5-trimethyl- (CAS 873-94-9)

InChI

InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3

InChI Key

POSWICCRDBKBMH-UHFFFAOYSA-N

Formula

C9H16O

SMILES

CC1CC(=O)CC(C)(C)C1

Molecular Weight¹

140.22

CAS

873-94-9

Other Names

• (dl) 3,5,5-trimethylcyclohexanone
• 3,3,5-Trimethylcyclohexan-1-one
• 3,3,5-Trimethylcyclohexanone
• 3,3,5-trimethyi-cyclohexanone
• Dihydroisophorone

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor 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°	-86.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-317.57	kJ/mol	Joback Calculated Property
ΔfusH°	5.18	kJ/mol	Joback Calculated Property
ΔvapH°	38.84	kJ/mol	Joback Calculated Property
log10WS	-2.28		Crippen Calculated Property
logPoct/wat	2.402		Crippen Calculated Property
McVol	128.380	ml/mol	McGowan Calculated Property
Pc	2986.06	kPa	Joback Calculated Property
Inp	[1285.00; 1285.00]
Inp	1285.00		NIST
Inp	1285.00		NIST
Tboil	488.26	K	Joback Calculated Property
Tc	714.57	K	Joback Calculated Property
Tfus	286.45	K	Joback Calculated Property
Vc	0.476	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[292.44; 389.26]	J/mol×K	[488.26; 714.57]
Cp,gas	292.44	J/mol×K	488.26	Joback Calculated Property
Cp,gas	310.90	J/mol×K	525.98	Joback Calculated Property
Cp,gas	328.31	J/mol×K	563.70	Joback Calculated Property
Cp,gas	344.77	J/mol×K	601.42	Joback Calculated Property
Cp,gas	360.36	J/mol×K	639.14	Joback Calculated Property
Cp,gas	375.16	J/mol×K	676.85	Joback Calculated Property
Cp,gas	389.26	J/mol×K	714.57	Joback Calculated Property
ΔvapH	39.30	kJ/mol	443.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.16; 202.66]	kPa	[305.72; 502.31]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.38745e+01
Coefficient B			-3.70503e+03
Coefficient C			-6.96280e+01
Temperature range, min.			305.72
Temperature range, max.			502.31
Pvap	0.16	kPa	305.72	Calculated Property
Pvap	0.61	kPa	327.56	Calculated Property
Pvap	1.88	kPa	349.41	Calculated Property
Pvap	4.91	kPa	371.25	Calculated Property
Pvap	11.25	kPa	393.09	Calculated Property
Pvap	23.22	kPa	414.94	Calculated Property
Pvap	43.96	kPa	436.78	Calculated Property
Pvap	77.47	kPa	458.62	Calculated Property
Pvap	128.54	kPa	480.47	Calculated Property
Pvap	202.66	kPa	502.31	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexanone, 3,3,5-trimethyl-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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