Chemical Properties of Carvotanacetone, 8-acetoxy

InChI

InChI=1S/C12H18O3/c1-8-4-5-11(6-12(8)14)9(2)7-15-10(3)13/h4,9,11H,5-7H2,1-3H3/t9?,11-/m0/s1

InChI Key

PCFLUBMQGSCZOX-UMJHXOGRSA-N

Formula

C12H18O3

SMILES

CC(=O)OCC(C)C1CC=C(C)C(=O)C1

Molecular Weight¹

210.27

• 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°	-264.01	kJ/mol	Joback Calculated Property
ΔfH°gas	-578.16	kJ/mol	Joback Calculated Property
ΔfusH°	18.28	kJ/mol	Joback Calculated Property
ΔvapH°	56.70	kJ/mol	Joback Calculated Property
log10WS	-2.25		Crippen Calculated Property
logPoct/wat	2.111		Crippen Calculated Property
McVol	173.790	ml/mol	McGowan Calculated Property
Pc	2367.97	kPa	Joback Calculated Property
Inp	[1566.00; 1566.00]
Inp	1566.00		NIST
Inp	1566.00		NIST
Inp	1566.00		NIST
Tboil	641.32	K	Joback Calculated Property
Tc	860.23	K	Joback Calculated Property
Tfus	371.04	K	Joback Calculated Property
Vc	0.651	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[469.41; 559.18]	J/mol×K	[641.32; 860.23]
Cp,gas	469.41	J/mol×K	641.32	Joback Calculated Property
Cp,gas	486.93	J/mol×K	677.81	Joback Calculated Property
Cp,gas	503.44	J/mol×K	714.29	Joback Calculated Property
Cp,gas	518.94	J/mol×K	750.78	Joback Calculated Property
Cp,gas	533.41	J/mol×K	787.26	Joback Calculated Property
Cp,gas	546.83	J/mol×K	823.75	Joback Calculated Property
Cp,gas	559.18	J/mol×K	860.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to Carvotanacetone, 8-acetoxy.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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