Chemical Properties of trans-Humul-9(E)-en-2,6-dione

InChI

InChI=1S/C15H24O2/c1-11-6-5-9-15(3,4)10-14(17)12(2)7-8-13(11)16/h5,9,11-12H,6-8,10H2,1-4H3/b9-5+/t11-,12+/m0/s1

InChI Key

MSVVNYKZJZHIJV-YRPDJFBCSA-N

Formula

C15H24O2

SMILES

CC1CC=CC(C)(C)CC(=O)C(C)CCC1=O

Molecular Weight¹

236.35

• ω : Acentric Factor.
• 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).
• 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.
• 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
ω	0.4001		Relay (... Calculated Property
ΔfG°	-196.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-476.54	kJ/mol	Relay (... Calculated Property
ΔfusH°	12.03	kJ/mol	Joback Calculated Property
ΔvapH°	75.36	kJ/mol	Relay (... Calculated Property
IE	8.72	eV	Relay (... Calculated Property
log10WS	-3.07		Relay (... Calculated Property
logPoct/wat	3.553		Crippen Calculated Property
McVol	210.190	ml/mol	McGowan Calculated Property
Pc	1987.66	kPa	Joback Calculated Property
Inp	[1739.00; 1739.00]
Inp	1739.00		NIST
Inp	1739.00		NIST
Tboil	574.42	K	Relay (... Calculated Property
Tc	779.71	K	Relay (... Calculated Property
Tfus	359.44	K	Relay (... Calculated Property
Vc	0.687	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[631.51; 760.88]	J/mol×K	[709.20; 963.61]
Cp,gas	631.51	J/mol×K	709.20	Joback Calculated Property
Cp,gas	657.10	J/mol×K	751.60	Joback Calculated Property
Cp,gas	681.05	J/mol×K	794.00	Joback Calculated Property
Cp,gas	703.38	J/mol×K	836.41	Joback Calculated Property
Cp,gas	724.11	J/mol×K	878.81	Joback Calculated Property
Cp,gas	743.27	J/mol×K	921.21	Joback Calculated Property
Cp,gas	760.88	J/mol×K	963.61	Joback Calculated Property

Similar Compounds

Find more compounds similar to trans-Humul-9(E)-en-2,6-dione.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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