Chemical Properties of 3,5-Heptanedione, 1,7-bis(4-hydroxy-3-methoxyphenyl)- (CAS 36062-04-1)

InChI

InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3

InChI Key

LBTVHXHERHESKG-UHFFFAOYSA-N

Formula

C21H24O6

SMILES

COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O

Molecular Weight¹

372.41

CAS

36062-04-1

Other Names

• 1,7-bis(4-Hydroxy-3-methoxyphenyl)heptane-3,5-dione
• Tetrahydrocurcumin
• Tetrahydrodiferuloylmethane

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-824.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	54.59	kJ/mol	Joback Calculated Property
ΔvapH°	140.71	kJ/mol	Relay (1.0) Calculated Property
IE	7.70	eV	Relay (1.0) Calculated Property
log10WS	-3.63		Relay (1.0) Calculated Property
logPoct/wat	3.209		Crippen Calculated Property
McVol	285.850	ml/mol	McGowan Calculated Property
Inp	[3187.60; 3187.60]
Inp	3187.60		NIST
Inp	3187.60		NIST
Tboil	683.56	K	Relay (1.0) Calculated Property
Tfus	417.33	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[940.89; 1030.44]	J/mol×K	[1057.02; 1301.28]
Cp,gas	940.89	J/mol×K	1057.02	Joback Calculated Property
Cp,gas	955.75	J/mol×K	1097.73	Joback Calculated Property
Cp,gas	970.44	J/mol×K	1138.44	Joback Calculated Property
Cp,gas	985.09	J/mol×K	1179.15	Joback Calculated Property
Cp,gas	999.88	J/mol×K	1219.86	Joback Calculated Property
Cp,gas	1014.94	J/mol×K	1260.57	Joback Calculated Property
Cp,gas	1030.44	J/mol×K	1301.28	Joback Calculated Property
η	[4.2529545e-08; 0.0000007]	Pa×s	[772.07; 1057.02]
η	0.0000007	Pa×s	772.07	Joback Calculated Property
η	0.0000004	Pa×s	819.56	Joback Calculated Property
η	0.0000002	Pa×s	867.05	Joback Calculated Property
η	0.0000001	Pa×s	914.55	Joback Calculated Property
η	8.9906777e-08	Pa×s	962.04	Joback Calculated Property
η	6.0756764e-08	Pa×s	1009.53	Joback Calculated Property
η	4.2529545e-08	Pa×s	1057.02	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3,5-Heptanedione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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