Chemical Properties of Acridine (CAS 260-94-6)

InChI

InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H

InChI Key

DZBUGLKDJFMEHC-UHFFFAOYSA-N

Formula

C13H9N

SMILES

c1ccc2nc3ccccc3cc2c1

Molecular Weight¹

179.22

CAS

260-94-6

Other Names

• 10-azaanthracene
• 2,3-benzoquinoline
• 9-azaanthracene
• Acrydine
• Akridin
• NSC 3408
• UN 2713
• benzo[b]quinoline
• dibenzo[b,e]pyridine

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• C_sat : Molar heat capacity at saturation pressure (J/mol×K).
• EA : Electron affinity (eV).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• ρ_s : Solid Density (kg/m³).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4133		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
PAff	972.60	kJ/mol	NIST
BasG	940.70	kJ/mol	NIST
ΔcH°solid	[-6602.80; -6581.30]	kJ/mol
ΔcH°solid	-6581.30 ± 0.90	kJ/mol	NIST
ΔcH°solid	-6602.80 ± 6.70	kJ/mol	NIST
EA	[0.90; 0.91]	eV
EA	0.90 ± 0.01	eV	NIST
EA	0.91 ± 0.10	eV	NIST
ΔfG°	307.18	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	273.90 ± 2.30	kJ/mol	NIST
ΔfH°solid	179.40 ± 1.00	kJ/mol	NIST
ΔsubH°	[90.80; 94.50]	kJ/mol
ΔsubH°	91.70 ± 0.40	kJ/mol	NIST
ΔsubH°	94.50 ± 2.00	kJ/mol	NIST
ΔsubH°	94.50	kJ/mol	NIST
ΔsubH°	94.50	kJ/mol	NIST
ΔsubH°	90.80 ± 1.30	kJ/mol	NIST
ΔsubH°	93.30 ± 0.80	kJ/mol	NIST
ΔsubH°	92.80 ± 1.30	kJ/mol	NIST
ΔvapH°	83.44	kJ/mol	Relay (1.0) Calculated Property
IE	[7.39; 8.13]	eV
IE	7.80	eV	NIST
IE	Outlier 7.39	eV	NIST
IE	8.00 ± 0.10	eV	NIST
IE	8.04	eV	NIST
IE	7.80	eV	NIST
IE	8.13 ± 0.02	eV	NIST
IE	7.85	eV	NIST
IE	7.88 ± 0.02	eV	NIST
log10WS	[-3.67; -3.67]
log10WS	-3.67		Aq. Solubility Prediction
log10WS	-3.67		Estimated Solubility
logPoct/wat	3.388		Crippen Calculated Property
McVol	141.330	ml/mol	McGowan Calculated Property
Pc	3600.08	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Inp	[301.94; 1819.00]
Inp	1800.00		NIST
Inp	1819.00		NIST
Inp	1808.00		NIST
Inp	1784.00		NIST
Inp	1806.00		NIST
Inp	1819.00		NIST
Inp	303.30		NIST
Inp	304.15		NIST
Inp	303.18		NIST
Inp	303.99		NIST
Inp	304.04		NIST
Inp	301.94		NIST
Inp	304.50		NIST
Inp	302.98		NIST
Inp	304.04		NIST
Inp	308.10		NIST
Inp	303.30		NIST
Inp	301.94		NIST
Inp	302.98		NIST
Inp	1806.00		NIST
Inp	1819.00		NIST
S°solid,1 bar	[208.00; 208.03]	J/mol×K
S°solid,1 bar	208.03	J/mol×K	NIST
S°solid,1 bar	208.03	J/mol×K	NIST
S°solid,1 bar	208.00	J/mol×K	NIST
Tboil	618.70	K	NIST
Tc	905.15	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus	[378.00; 386.00]	K
Tfus	381.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	381.65	K	Aq. Solubility Prediction
Tfus	383.24	K	NIST
Tfus	384.20 ± 0.20	K	NIST
Tfus	381.15 ± 3.00	K	NIST
Tfus	384.00 ± 2.00	K	NIST
Tfus	384.15 ± 1.50	K	NIST
Tfus	383.55 ± 0.30	K	NIST
Tfus	386.00 ± 3.00	K	NIST
Tfus	Outlier 378.00 ± 6.00	K	NIST
Tfus	383.00 ± 3.00	K	NIST
Tfus	382.45 ± 1.00	K	NIST
Tfus	382.00 ± 5.00	K	NIST
Tfus	383.00 ± 5.00	K	NIST
Tfus	382.70 ± 5.00	K	NIST
Tfus	383.00 ± 5.00	K	NIST
Tfus	384.00 ± 3.00	K	NIST
Tfus	384.00 ± 3.00	K	NIST
Ttriple	[382.00; 383.24]	K
Ttriple	382.00	K	Thermodynamic study on six tricyclic nitrogen heterocyclic compounds by thermal analysis and effusion techniques
Ttriple	383.24 ± 0.01	K	NIST
Ttriple	383.24 ± 0.01	K	NIST
Vc	0.543	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	[204.98; 205.07]	J/mol×K	[298.15; 298.15]
Cp,solid	205.07	J/mol×K	298.15	NIST
Cp,solid	205.07	J/mol×K	298.15	NIST
Cp,solid	204.98	J/mol×K	298.15	NIST
Csat	[343.60; 397.30]	J/mol×K	[460.00; 600.00]
Csat	343.60	J/mol×K	460.00	Thermodynamic properties of three-ring aza-aromatics. 1. Experimental results for phenazine and acridine, and mutual validation of experiments and computational methods
Csat	352.20	J/mol×K	480.00	Thermodynamic properties of three-ring aza-aromatics. 1. Experimental results for phenazine and acridine, and mutual validation of experiments and computational methods
Csat	360.60	J/mol×K	500.00	Thermodynamic properties of three-ring aza-aromatics. 1. Experimental results for phenazine and acridine, and mutual validation of experiments and computational methods
Csat	368.70	J/mol×K	520.00	Thermodynamic properties of three-ring aza-aromatics. 1. Experimental results for phenazine and acridine, and mutual validation of experiments and computational methods
Csat	376.40	J/mol×K	540.00	Thermodynamic properties of three-ring aza-aromatics. 1. Experimental results for phenazine and acridine, and mutual validation of experiments and computational methods
Csat	383.80	J/mol×K	560.00	Thermodynamic properties of three-ring aza-aromatics. 1. Experimental results for phenazine and acridine, and mutual validation of experiments and computational methods
Csat	390.80	J/mol×K	580.00	Thermodynamic properties of three-ring aza-aromatics. 1. Experimental results for phenazine and acridine, and mutual validation of experiments and computational methods
Csat	397.30	J/mol×K	600.00	Thermodynamic properties of three-ring aza-aromatics. 1. Experimental results for phenazine and acridine, and mutual validation of experiments and computational methods
ΔfusH	[18.58; 20.68]	kJ/mol	[383.20; 383.24]
ΔfusH	18.58	kJ/mol	383.20	NIST
ΔfusH	18.58	kJ/mol	383.20	NIST
ΔfusH	20.68	kJ/mol	383.24	NIST
ΔfusH	20.68	kJ/mol	383.24	NIST
ΔfusH	20.68	kJ/mol	383.24	NIST
ΔsubH	[86.00; 92.60]	kJ/mol	[281.20; 430.00]
ΔsubH	92.00 ± 3.00	kJ/mol	281.20	NIST
ΔsubH	91.60 ± 2.50	kJ/mol	289.50	NIST
ΔsubH	92.60	kJ/mol	304.00	NIST
ΔsubH	89.50 ± 0.20	kJ/mol	333.00	NIST
ΔsubH	86.00	kJ/mol	430.00	NIST
ΔvapH	[61.30; 71.50]	kJ/mol	[510.00; 522.00]
ΔvapH	71.50 ± 0.20	kJ/mol	510.00	NIST
ΔvapH	63.80 ± 0.10	kJ/mol	510.00	NIST
ΔvapH	66.40 ± 0.10	kJ/mol	510.00	NIST
ΔvapH	63.80 ± 0.10	kJ/mol	510.00	NIST
ΔvapH	61.30 ± 0.20	kJ/mol	510.00	NIST
ΔvapH	61.30 ± 0.20	kJ/mol	510.00	NIST
ΔvapH	66.40 ± 0.10	kJ/mol	510.00	NIST
ΔvapH	68.90 ± 0.10	kJ/mol	510.00	NIST
ΔvapH	68.90 ± 0.10	kJ/mol	510.00	NIST
ΔvapH	71.50 ± 0.20	kJ/mol	510.00	NIST
ΔvapH	66.20	kJ/mol	510.50	NIST
ΔvapH	62.90	kJ/mol	522.00	NIST
ΔvapH	61.50	kJ/mol	522.00	NIST
ΔvapH	62.10	kJ/mol	522.00	NIST
ρs	1073.52	kg/m3	298.15	Liquid-Liquid Equilibria for Binary System of Ethanol + Hexadecane at Elevated Temperature and the Ternary Systems of Ethanol + Heterocyclic Nitrogen Compounds + Hexadecane at 298.15 K
ΔfusS	[53.97; 53.97]	J/mol×K	[383.24; 383.24]
ΔfusS	53.97	J/mol×K	383.24	NIST
ΔfusS	53.97	J/mol×K	383.24	NIST
ΔfusS	53.97	J/mol×K	383.24	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[456.56; 657.66]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.53302e+01
Coefficient B			-6.03268e+03
Coefficient C			-5.55220e+01
Temperature range, min.			456.56
Temperature range, max.			657.66
Pvap	1.33	kPa	456.56	Calculated Property
Pvap	2.95	kPa	478.90	Calculated Property
Pvap	6.02	kPa	501.25	Calculated Property
Pvap	11.49	kPa	523.59	Calculated Property
Pvap	20.68	kPa	545.94	Calculated Property
Pvap	35.34	kPa	568.28	Calculated Property
Pvap	57.76	kPa	590.63	Calculated Property
Pvap	90.76	kPa	612.97	Calculated Property
Pvap	137.73	kPa	635.32	Calculated Property
Pvap	202.64	kPa	657.66	Calculated Property
Pvap	[0.13; 101.26]	kPa	[402.60; 619.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.57615e+01
Coefficient B			-6.45951e+03
Coefficient C			-3.93490e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			402.60
Temperature range, max.			619.00
Pvap	0.13	kPa	402.60	Calculated Property
Pvap	0.40	kPa	426.64	Calculated Property
Pvap	1.06	kPa	450.69	Calculated Property
Pvap	2.52	kPa	474.73	Calculated Property
Pvap	5.48	kPa	498.78	Calculated Property
Pvap	11.03	kPa	522.82	Calculated Property
Pvap	20.78	kPa	546.87	Calculated Property
Pvap	36.95	kPa	570.91	Calculated Property
Pvap	62.52	kPa	594.96	Calculated Property
Pvap	101.26	kPa	619.00	Calculated Property

Similar Compounds

Find more compounds similar to Acridine.

Mixtures

• Carbon dioxide + Ethanol + Acridine
• Acridine + Tetradecane
• Hexadecane + Ethanol + Acridine

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).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• 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
• Thermodynamic properties of three-ring aza-aromatics. 1. Experimental results for phenazine and acridine, and mutual validation of experiments and computational methods
• Thermodynamic study on six tricyclic nitrogen heterocyclic compounds by thermal analysis and effusion techniques
• Experimental measurement and phase equilibria calculation for ternary systems of carbon dioxide+ toluene + naphthalene and carbon dioxide+ ethanol + acridine, applicable for fine particle production in GAS process
• Liquid-Liquid Equilibria for Binary System of Ethanol + Hexadecane at Elevated Temperature and the Ternary Systems of Ethanol + Heterocyclic Nitrogen Compounds + Hexadecane at 298.15 K
• Infinite Dilution Binary Diffusion Coefficients of Hydrotreating Compounds in Tetradecane in the Temperature Range from (310 to 475) K
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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