Chemical Properties of Valeranone (CAS 55528-90-0)

InChI

InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m1/s1

InChI Key

HDVXJTYHXDVWQO-SNPRPXQTSA-N

Formula

C15H26O

SMILES

CC(C)C1CCC2(C)CCCC(=O)C2(C)C1

Molecular Weight¹

222.37

CAS

55528-90-0

• 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.
• 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
ΔfG°	4.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-364.81	kJ/mol	Joback Calculated Property
ΔfusH°	6.94	kJ/mol	Joback Calculated Property
ΔvapH°	50.75	kJ/mol	Joback Calculated Property
log10WS	-4.20		Crippen Calculated Property
logPoct/wat	4.208		Crippen Calculated Property
McVol	202.060	ml/mol	McGowan Calculated Property
Pc	2069.88	kPa	Joback Calculated Property
Inp	[1639.00; 1679.00]
Inp	1670.00		NIST
Inp	1668.00		NIST
Inp	1679.00		NIST
Inp	1672.00		NIST
Inp	1679.00		NIST
Inp	1668.00		NIST
Inp	1672.00		NIST
Inp	1674.00		NIST
Inp	1665.00		NIST
Inp	1672.00		NIST
Inp	1672.00		NIST
Inp	1669.00		NIST
Inp	1671.00		NIST
Inp	1658.00		NIST
Inp	1672.00		NIST
Inp	1672.00		NIST
Inp	1672.00		NIST
Inp	1672.00		NIST
Inp	1668.00		NIST
Inp	1670.00		NIST
Inp	1672.00		NIST
Inp	1672.00		NIST
Inp	1670.00		NIST
Inp	1670.00		NIST
Inp	1671.00		NIST
Inp	1666.00		NIST
Inp	1667.60		NIST
Inp	1668.00		NIST
Inp	1672.00		NIST
Inp	Outlier 1639.00		NIST
Inp	Outlier 1639.00		NIST
Inp	1672.00		NIST
Inp	1675.00		NIST
Inp	1675.00		NIST
Inp	1675.00		NIST
Inp	1662.00		NIST
Inp	1662.00		NIST
I	[2107.00; 2155.00]
I	2128.00		NIST
I	2128.00		NIST
I	2155.00		NIST
I	2153.00		NIST
I	Outlier 2107.00		NIST
I	2145.00		NIST
I	2145.00		NIST
I	2144.00		NIST
Tboil	636.35	K	Joback Calculated Property
Tc	876.05	K	Joback Calculated Property
Tfus	377.39	K	Joback Calculated Property
Vc	0.753	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[582.33; 714.79]	J/mol×K	[636.35; 876.05]
Cp,gas	582.33	J/mol×K	636.35	Joback Calculated Property
Cp,gas	606.66	J/mol×K	676.30	Joback Calculated Property
Cp,gas	629.73	J/mol×K	716.25	Joback Calculated Property
Cp,gas	651.81	J/mol×K	756.20	Joback Calculated Property
Cp,gas	673.17	J/mol×K	796.15	Joback Calculated Property
Cp,gas	694.07	J/mol×K	836.10	Joback Calculated Property
Cp,gas	714.79	J/mol×K	876.05	Joback Calculated Property

Similar Compounds

Find more compounds similar to Valeranone.

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.