Chemical Properties of 1-HYDROXYPYRENE

InChI

InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H

InChI Key

BIJNHUAPTJVVNQ-UHFFFAOYSA-N

Formula

C16H10O

SMILES

Oc1ccc2ccc3cccc4ccc1c2c34

Molecular Weight¹

218.26

Other Names

• 1-Pyrenol
• 3-Hydroxypyrene
• Pyren-1-ol

• 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_subH : Enthalpy of sublimation at a given temperature (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).
• 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
ΔfH°gas	84.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.28	kJ/mol	Joback Calculated Property
ΔvapH°	108.16	kJ/mol	Relay (1.0) Calculated Property
IE	7.11	eV	Relay (1.0) Calculated Property
log10WS	-4.55		Relay (1.0) Calculated Property
logPoct/wat	4.290		Crippen Calculated Property
McVol	164.330	ml/mol	McGowan Calculated Property
Pc	3650.93	kPa	Joback Calculated Property
Tboil	686.29	K	Relay (1.0) Calculated Property
Tc	1032.44	K	Relay (1.0) Calculated Property
Tfus	[453.15; 480.00]	K
Tfus	453.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	480.00 ± 4.00	K	NIST
Vc	0.614	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[202.90; 497.99]	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			-1.17750e+02
Coefficient B			1.54460e+00
Coefficient C			-1.51576e-03
Coefficient D			5.86900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	202.90	J/mol×K	273.00	Calculated Property
Cp,gas	264.97	J/mol×K	353.78	Calculated Property
Cp,gas	315.39	J/mol×K	434.56	Calculated Property
Cp,gas	356.02	J/mol×K	515.33	Calculated Property
Cp,gas	388.70	J/mol×K	596.11	Calculated Property
Cp,gas	415.30	J/mol×K	676.89	Calculated Property
Cp,gas	437.68	J/mol×K	757.67	Calculated Property
Cp,gas	457.68	J/mol×K	838.44	Calculated Property
Cp,gas	477.16	J/mol×K	919.22	Calculated Property
Cp,gas	497.99	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014228; 0.0001659]	Pa×s	[466.57; 696.55]	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			-1.30643e+01
Coefficient B			3.03702e+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.			466.57
Temperature range, max.			696.55
η	0.0014228	Pa×s	466.57	Calculated Property
η	0.0010147	Pa×s	492.13	Calculated Property
η	0.0007483	Pa×s	517.68	Calculated Property
η	0.0005678	Pa×s	543.23	Calculated Property
η	0.0004417	Pa×s	568.79	Calculated Property
η	0.0003511	Pa×s	594.34	Calculated Property
η	0.0002844	Pa×s	619.89	Calculated Property
η	0.0002343	Pa×s	645.44	Calculated Property
η	0.0001958	Pa×s	671.00	Calculated Property
η	0.0001659	Pa×s	696.55	Calculated Property

Similar Compounds

Find more compounds similar to 1-HYDROXYPYRENE.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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