Chemical Properties of BENZO[KL]XANTHENE

InChI

InChI=1S/C16H10O/c1-2-9-14-12(7-1)13-8-3-5-11-6-4-10-15(17-14)16(11)13/h1-10H

InChI Key

QKOSFCWXOIAFTO-UHFFFAOYSA-N

Formula

C16H10O

SMILES

c1ccc2c(c1)Oc1cccc3cccc-2c13

Molecular Weight¹

218.26

• 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	154.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.37	kJ/mol	Joback Calculated Property
ΔvapH°	95.85	kJ/mol	Relay (1.0) Calculated Property
IE	7.24	eV	Relay (1.0) Calculated Property
log10WS	-6.54		Relay (1.0) Calculated Property
logPoct/wat	4.612		Crippen Calculated Property
McVol	164.330	ml/mol	McGowan Calculated Property
Inp	[359.77; 361.60]
Inp	359.85		NIST
Inp	361.38		NIST
Inp	360.96		NIST
Inp	360.96		NIST
Inp	361.38		NIST
Inp	361.60		NIST
Inp	359.77		NIST
Tboil	651.81	K	Relay (1.0) Calculated Property
Tfus	369.69	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[198.48; 496.87]	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			-9.66300e+01
Coefficient B			1.37740e+00
Coefficient C			-1.19910e-03
Coefficient D			4.15200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	198.48	J/mol×K	273.00	Calculated Property
Cp,gas	258.97	J/mol×K	353.78	Calculated Property
Cp,gas	309.56	J/mol×K	434.56	Calculated Property
Cp,gas	351.57	J/mol×K	515.33	Calculated Property
Cp,gas	386.31	J/mol×K	596.11	Calculated Property
Cp,gas	415.08	J/mol×K	676.89	Calculated Property
Cp,gas	439.22	J/mol×K	757.67	Calculated Property
Cp,gas	460.02	J/mol×K	838.44	Calculated Property
Cp,gas	478.80	J/mol×K	919.22	Calculated Property
Cp,gas	496.87	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0020931; 0.0010524]	Pa×s	[448.97; 660.29]	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			-8.31734e+00
Coefficient B			9.64480e+02
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.			448.97
Temperature range, max.			660.29
η	0.0020931	Pa×s	448.97	Calculated Property
η	0.0018811	Pa×s	472.45	Calculated Property
η	0.0017078	Pa×s	495.93	Calculated Property
η	0.0015641	Pa×s	519.41	Calculated Property
η	0.0014434	Pa×s	542.89	Calculated Property
η	0.0013409	Pa×s	566.37	Calculated Property
η	0.0012530	Pa×s	589.85	Calculated Property
η	0.0011770	Pa×s	613.33	Calculated Property
η	0.0011107	Pa×s	636.81	Calculated Property
η	0.0010524	Pa×s	660.29	Calculated Property

Similar Compounds

Find more compounds similar to BENZO[KL]XANTHENE.

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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