Chemical Properties of Azulene, 1,4-dimethyl-7-(1-methylethyl)- (CAS 489-84-9)

InChI

InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3

InChI Key

FWKQNCXZGNBPFD-UHFFFAOYSA-N

Formula

C15H18

SMILES

Cc1ccc(C(C)C)cc2c(C)ccc1-2

Molecular Weight¹

198.30

CAS

489-84-9

Other Names

• 1,4-Dimethyl-7-(1-methylethyl)azulene
• 1,4-Dimethyl-7-isopropylazulene
• 1,4-dimethyl-7-(1-methyl)-azulene (azulon)
• 3,8-Dimethyl-5-(2-propyl)azulene
• 7-Isopropyl-1,4-dimethylazulene
• AZ-8
• AZ-8 beris
• Azulen-Beris
• Azulene, 1,4-dimethyl-7-isopropyl-
• Azulene, 7-isopropyl-1,4-dimethyl-
• Azulol
• Azulon
• Azunol
• Cuteazul
• Eucazulen
• Guaiazulene
• Guajazulene
• Guiazulene
• Gurjunazulen
• Kessazulen
• NSC 4714
• Purazulen
• S-Guaiazulene
• Silazulon
• Uroazulen
• Vaumigan
• Vetivazulen

• 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,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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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
ω	0.4980		Relay (1.0) Calculated Property
PAff	983.10	kJ/mol	NIST
BasG	950.60	kJ/mol	NIST
ΔcH°solid	[-8536.20; -8463.80]	kJ/mol
ΔcH°solid	-8536.20 ± 3.80	kJ/mol	NIST
ΔcH°solid	-8463.80 ± 7.50	kJ/mol	NIST
ΔfH°gas	16.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.98	kJ/mol	Joback Calculated Property
ΔvapH°	77.83	kJ/mol	Relay (1.0) Calculated Property
IE	7.74	eV	Relay (1.0) Calculated Property
log10WS	-5.74		Relay (1.0) Calculated Property
logPoct/wat	4.532		Crippen Calculated Property
McVol	178.990	ml/mol	McGowan Calculated Property
Pc	2227.09	kPa	Joback Calculated Property
Inp	[1734.00; 1790.00]
Inp	1772.00		NIST
Inp	1790.00		NIST
Inp	1772.00		NIST
Inp	1778.00		NIST
Inp	Outlier 1734.00		NIST
Inp	1790.00		NIST
Tboil	570.14	K	Relay (1.0) Calculated Property
Tc	797.92	K	Relay (1.0) Calculated Property
Tfus	304.90	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.675	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[426.20; 440.70]	K	[0.90; 1.60]
Tboilr	426.20	K	0.90	NIST
Tboilr	440.70	K	1.60	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[232.77; 575.30]	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			-3.48800e+01
Coefficient B			1.17368e+00
Coefficient C			-7.62200e-04
Coefficient D			1.98700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	232.77	J/mol×K	273.00	Calculated Property
Cp,gas	293.74	J/mol×K	353.78	Calculated Property
Cp,gas	347.52	J/mol×K	434.56	Calculated Property
Cp,gas	394.73	J/mol×K	515.33	Calculated Property
Cp,gas	436.01	J/mol×K	596.11	Calculated Property
Cp,gas	471.97	J/mol×K	676.89	Calculated Property
Cp,gas	503.25	J/mol×K	757.67	Calculated Property
Cp,gas	530.48	J/mol×K	838.44	Calculated Property
Cp,gas	554.29	J/mol×K	919.22	Calculated Property
Cp,gas	575.30	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021392; 0.0002656]	Pa×s	[304.90; 579.39]	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			-1.05512e+01
Coefficient B			1.34274e+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.			304.90
Temperature range, max.			579.39
η	0.0021392	Pa×s	304.90	Calculated Property
η	0.0014333	Pa×s	335.40	Calculated Property
η	0.0010266	Pa×s	365.90	Calculated Property
η	0.0007741	Pa×s	396.40	Calculated Property
η	0.0006077	Pa×s	426.89	Calculated Property
η	0.0004927	Pa×s	457.39	Calculated Property
η	0.0004101	Pa×s	487.89	Calculated Property
η	0.0003488	Pa×s	518.39	Calculated Property
η	0.0003021	Pa×s	548.89	Calculated Property
η	0.0002656	Pa×s	579.39	Calculated Property

Similar Compounds

Find more compounds similar to Azulene, 1,4-dimethyl-7-(1-methylethyl)-.

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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