Chemical Properties of 4,5-dihydroxy-3-methoxy-9,10-dihydrophenanthrene, acetylated

InChI

InChI=1S/C19H18O5/c1-11(20)23-15-6-4-5-13-7-8-14-9-10-16(22-3)19(24-12(2)21)18(14)17(13)15/h4-6,9-10H,7-8H2,1-3H3

InChI Key

FCNFMJSSXLYNNN-UHFFFAOYSA-N

Formula

C19H18O5

SMILES

COc1ccc2c(c1OC(C)=O)-c1c(cccc1OC(C)=O)CC2

Molecular Weight¹

326.35

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	40.19	kJ/mol	Joback Calculated Property
logPoct/wat	3.311		Crippen Calculated Property
McVol	240.940	ml/mol	McGowan Calculated Property
Inp	[2227.00; 2227.00]
Inp	2227.00		NIST
Inp	2227.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[334.05; 753.32]	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			1.45600e+01
Coefficient B			1.36776e+00
Coefficient C			-7.58800e-04
Coefficient D			1.29800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	334.05	J/mol×K	273.00	Calculated Property
Cp,gas	409.22	J/mol×K	353.78	Calculated Property
Cp,gas	476.29	J/mol×K	434.56	Calculated Property
Cp,gas	535.66	J/mol×K	515.33	Calculated Property
Cp,gas	587.75	J/mol×K	596.11	Calculated Property
Cp,gas	632.97	J/mol×K	676.89	Calculated Property
Cp,gas	671.73	J/mol×K	757.67	Calculated Property
Cp,gas	704.43	J/mol×K	838.44	Calculated Property
Cp,gas	731.49	J/mol×K	919.22	Calculated Property
Cp,gas	753.32	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006178; 0.0001933]	Pa×s	[551.92; 761.52]	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			-1.16110e+01
Coefficient B			2.33003e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			551.92
Temperature range, max.			761.52
η	0.0006178	Pa×s	551.92	Calculated Property
η	0.0005207	Pa×s	575.21	Calculated Property
η	0.0004448	Pa×s	598.50	Calculated Property
η	0.0003844	Pa×s	621.79	Calculated Property
η	0.0003358	Pa×s	645.08	Calculated Property
η	0.0002961	Pa×s	668.37	Calculated Property
η	0.0002633	Pa×s	691.65	Calculated Property
η	0.0002359	Pa×s	714.94	Calculated Property
η	0.0002129	Pa×s	738.23	Calculated Property
η	0.0001933	Pa×s	761.52	Calculated Property

Similar Compounds

Find more compounds similar to 4,5-dihydroxy-3-methoxy-9,10-dihydrophenanthrene, acetylated.

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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