Chemical Properties of 1-(4-Hydroxy-3-methoxyphenyl)hexadecane-3,5-dione (CAS 91815-31-5)

InChI

InChI=1S/C23H36O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,26H,3-13,15,18H2,1-2H3

InChI Key

SRGFWRMSKPVJOD-UHFFFAOYSA-N

Formula

C23H36O4

SMILES

CCCCCCCCCCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1

Molecular Weight¹

376.53

CAS

91815-31-5

Other Names

• [12]-Gingerdione

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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
ΔfusH°	59.15	kJ/mol	Joback Calculated Property
ΔvapH°	123.04	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.63		Relay (1.0) Calculated Property
logPoct/wat	5.783		Crippen Calculated Property
McVol	326.050	ml/mol	McGowan Calculated Property
Inp	[2995.80; 2995.80]
Inp	2995.80		NIST
Inp	2995.80		NIST
Tboil	662.33	K	Relay (1.0) Calculated Property
Tfus	364.13	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[472.83; 1103.31]	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			-6.32700e+00
Coefficient B			2.08584e+00
Coefficient C			-1.29952e-03
Coefficient D			3.23320e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	472.83	J/mol×K	273.00	Calculated Property
Cp,gas	583.27	J/mol×K	353.78	Calculated Property
Cp,gas	681.22	J/mol×K	434.56	Calculated Property
Cp,gas	767.71	J/mol×K	515.33	Calculated Property
Cp,gas	843.77	J/mol×K	596.11	Calculated Property
Cp,gas	910.42	J/mol×K	676.89	Calculated Property
Cp,gas	968.67	J/mol×K	757.67	Calculated Property
Cp,gas	1019.56	J/mol×K	838.44	Calculated Property
Cp,gas	1064.10	J/mol×K	919.22	Calculated Property
Cp,gas	1103.31	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000418; 0.0000044]	Pa×s	[621.72; 830.41]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.90660e+01
Coefficient B			5.58553e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			621.72
Temperature range, max.			830.41
η	0.0000418	Pa×s	621.72	Calculated Property
η	0.0000303	Pa×s	644.91	Calculated Property
η	0.0000224	Pa×s	668.10	Calculated Property
η	0.0000169	Pa×s	691.28	Calculated Property
η	0.0000130	Pa×s	714.47	Calculated Property
η	0.0000102	Pa×s	737.66	Calculated Property
η	0.0000081	Pa×s	760.85	Calculated Property
η	0.0000065	Pa×s	784.04	Calculated Property
η	0.0000053	Pa×s	807.22	Calculated Property
η	0.0000044	Pa×s	830.41	Calculated Property

Similar Compounds

Find more compounds similar to 1-(4-Hydroxy-3-methoxyphenyl)hexadecane-3,5-dione.

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

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