Chemical Properties of Cyclohexanone, sec.-butyl, # 1 (CAS 14765-30-1)

InChI

InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3

InChI Key

RQXTZKGDMNIWJF-UHFFFAOYSA-N

Formula

C10H18O

SMILES

CCC(C)C1CCCCC1=O

Molecular Weight¹

154.25

CAS

14765-30-1

Other Names

• 2-sec-butylcyclohexan-1-one
• Cyclohexanone, sec-butyl, # 1
• Cyclohexanone, sec-butyl, # 2
• Cyclohexanone, sec.-butyl, # 2

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3936		Relay (1.0) Calculated Property
ΔfusH°	9.48	kJ/mol	Joback Calculated Property
ΔvapH°	57.93	kJ/mol	Relay (1.0) Calculated Property
IE	9.08	eV	Relay (1.0) Calculated Property
log10WS	-2.63		Relay (1.0) Calculated Property
logPoct/wat	2.792		Crippen Calculated Property
McVol	142.470	ml/mol	McGowan Calculated Property
Pc	2684.64	kPa	Joback Calculated Property
Inp	[1194.00; 1196.00]
Inp	1194.00		NIST
Inp	1196.00		NIST
Inp	1194.00		NIST
I	[1564.00; 1566.00]
I	1564.00		NIST
I	1566.00		NIST
I	1564.00		NIST
Tboil	483.99	K	Relay (1.0) Calculated Property
Tc	717.86	K	Relay (1.0) Calculated Property
Tfus	256.69	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[185.56; 519.98]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.70590e+01
Coefficient B			9.13540e-01
Coefficient C			-3.60400e-04
Coefficient D			3.90000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	185.56	J/mol×K	273.00	Calculated Property
Cp,gas	241.20	J/mol×K	353.78	Calculated Property
Cp,gas	292.19	J/mol×K	434.56	Calculated Property
Cp,gas	338.54	J/mol×K	515.33	Calculated Property
Cp,gas	380.27	J/mol×K	596.11	Calculated Property
Cp,gas	417.39	J/mol×K	676.89	Calculated Property
Cp,gas	449.91	J/mol×K	757.67	Calculated Property
Cp,gas	477.83	J/mol×K	838.44	Calculated Property
Cp,gas	501.19	J/mol×K	919.22	Calculated Property
Cp,gas	519.98	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexanone, sec.-butyl, # 1.

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.
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