Chemical Properties of Naphthalene, 1,4-dimethyl- (CAS 571-58-4)

InChI

InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3

InChI Key

APQSQLNWAIULLK-UHFFFAOYSA-N

Formula

C12H12

SMILES

Cc1ccc(C)c2ccccc12

Molecular Weight¹

156.22

CAS

571-58-4

Other Names

• 1,4-Dimethyl naphthalene
• 1,4-Dimethylnapthalene
• 1,4-dimethylnaphthalene

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	[0.3933; 0.4430]
ω	0.3933		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ω	0.4430		KDB
EA	0.25 ± 0.08	eV	NIST
ΔfG°	249.96	kJ/mol	Joback Calculated Property
ΔfH°gas	94.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.60	kJ/mol	Solid-Liquid Equilibria of Binary Mixtures of Dimethylnaphthalene Isomers
ΔvapH°	66.33	kJ/mol	Relay (1.0) Calculated Property
IE	[7.78; 7.82]	eV
IE	7.78 ± 0.03	eV	NIST
IE	7.82 ± 0.03	eV	NIST
log10WS	[-4.14; -4.14]
log10WS	-4.14		Aq. Solubility Prediction
log10WS	-4.14		Estimated Solubility
logPoct/wat	3.457		Crippen Calculated Property
McVol	136.720	ml/mol	McGowan Calculated Property
Pc	[3010.00; 3363.99]	kPa
Pc	3363.99	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	3010.00	kPa	KDB
Inp	[243.02; 1447.00]
Inp	1410.60		NIST
Inp	1418.00		NIST
Inp	1418.00		NIST
Inp	1418.00		NIST
Inp	1439.00		NIST
Inp	1442.80		NIST
Inp	1418.00		NIST
Inp	1431.00		NIST
Inp	1425.90		NIST
Inp	1419.00		NIST
Inp	1397.00		NIST
Inp	1409.00		NIST
Inp	1424.20		NIST
Inp	1436.30		NIST
Inp	1443.20		NIST
Inp	1424.20		NIST
Inp	1436.30		NIST
Inp	1443.20		NIST
Inp	1415.00		NIST
Inp	1447.00		NIST
Inp	1399.47		NIST
Inp	1411.24		NIST
Inp	1419.17		NIST
Inp	1436.73		NIST
Inp	1409.00		NIST
Inp	1435.00		NIST
Inp	1426.00		NIST
Inp	1397.00		NIST
Inp	1415.00		NIST
Inp	1420.00		NIST
Inp	1443.00		NIST
Inp	1419.00		NIST
Inp	1409.00		NIST
Inp	246.51		NIST
Inp	243.57		NIST
Inp	246.55		NIST
Inp	246.42		NIST
Inp	243.02		NIST
Inp	245.70		NIST
Inp	246.20		NIST
Inp	247.15		NIST
Inp	246.03		NIST
Inp	243.57		NIST
Inp	245.40		NIST
Inp	246.50		NIST
Inp	243.60		NIST
Inp	247.02		NIST
Inp	243.98		NIST
Inp	246.00		NIST
Inp	246.30		NIST
Inp	1443.00		NIST
Inp	1409.00		NIST
Inp	246.51		NIST
Inp	245.70		NIST
Inp	1410.60		NIST
Inp	1442.80		NIST
Inp	1397.00		NIST
Ip	[2041.00; 2041.00]
Ip	2041.00		NIST
Ip	2041.00		NIST
Tboil	[536.00; 541.60]	K
Tboil	538.30	K	Critical properties of some alkylnaphthalenes
Tboil	540.50	K	KDB
Tboil	541.60 ± 1.00	K	NIST
Tboil	536.00 ± 4.00	K	NIST
Tboil	539.00 ± 5.00	K	NIST
Tboil	537.00 ± 4.00	K	NIST
Tc	[776.80; 790.20]	K
Tc	790.20	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	776.80	K	KDB
Tfus	[253.00; 289.45]	K
Tfus	280.75	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	281.00	K	KDB
Tfus	280.75	K	Aq. Solubility Prediction
Tfus	279.90 ± 0.20	K	NIST
Tfus	281.00 ± 0.15	K	NIST
Tfus	281.02 ± 0.06	K	NIST
Tfus	289.45 ± 0.70	K	NIST
Tfus	280.73 ± 0.15	K	NIST
Tfus	280.81 ± 0.06	K	NIST
Tfus	279.00 ± 4.00	K	NIST
Tfus	271.00 ± 5.00	K	NIST
Tfus	279.20 ± 5.00	K	NIST
Tfus	289.00 ± 6.00	K	NIST
Tfus	289.00 ± 6.00	K	NIST
Tfus	Outlier 253.00 ± 30.00	K	NIST
Vc	[0.521; 0.534]	m3/kmol
Vc	0.534	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Vc	0.521	m3/kmol	KDB
Zc	0.2430380		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[10.60; 10.60]	kJ/mol	[279.20; 279.90]
ΔfusH	10.60	kJ/mol	279.20	NIST
ΔfusH	10.60	kJ/mol	279.90	NIST
ΔfusH	10.60	kJ/mol	279.90	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[166.89; 423.03]	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			-4.47700e+01
Coefficient B			9.42240e-01
Coefficient C			-6.62840e-04
Coefficient D			1.88400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	166.89	J/mol×K	273.00	Calculated Property
Cp,gas	213.96	J/mol×K	353.78	Calculated Property
Cp,gas	254.98	J/mol×K	434.56	Calculated Property
Cp,gas	290.55	J/mol×K	515.33	Calculated Property
Cp,gas	321.28	J/mol×K	596.11	Calculated Property
Cp,gas	347.75	J/mol×K	676.89	Calculated Property
Cp,gas	370.57	J/mol×K	757.67	Calculated Property
Cp,gas	390.32	J/mol×K	838.44	Calculated Property
Cp,gas	407.61	J/mol×K	919.22	Calculated Property
Cp,gas	423.03	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017642; 0.0002760]	Pa×s	[281.62; 548.45]	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			-1.01527e+01
Coefficient B			1.07370e+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.			281.62
Temperature range, max.			548.45
η	0.0017642	Pa×s	281.62	Calculated Property
η	0.0012270	Pa×s	311.26	Calculated Property
η	0.0009090	Pa×s	340.91	Calculated Property
η	0.0007065	Pa×s	370.56	Calculated Property
η	0.0005700	Pa×s	400.21	Calculated Property
η	0.0004737	Pa×s	429.86	Calculated Property
η	0.0004032	Pa×s	459.50	Calculated Property
η	0.0003500	Pa×s	489.15	Calculated Property
η	0.0003087	Pa×s	518.80	Calculated Property
η	0.0002760	Pa×s	548.45	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[392.66; 577.39]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.53305e+01
Coefficient B			-5.54175e+03
Coefficient C			-2.42690e+01
Temperature range, min.			392.66
Temperature range, max.			577.39
Pvap	1.33	kPa	392.66	Calculated Property
Pvap	2.95	kPa	413.19	Calculated Property
Pvap	6.02	kPa	433.71	Calculated Property
Pvap	11.49	kPa	454.24	Calculated Property
Pvap	20.68	kPa	474.76	Calculated Property
Pvap	35.34	kPa	495.29	Calculated Property
Pvap	57.76	kPa	515.81	Calculated Property
Pvap	90.77	kPa	536.34	Calculated Property
Pvap	137.74	kPa	556.86	Calculated Property
Pvap	202.65	kPa	577.39	Calculated Property
Pvap	[6.16e-04; 2974.77]	kPa	[283.15; 776.78]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			8.54930e+01
Coefficient B			-1.06126e+04
Coefficient C			-9.85429e+00
Coefficient D			2.89872e-06
Coefficient E			0.00000e+00
Temperature range, min.			283.15
Temperature range, max.			776.78
Pvap	6.16e-04	kPa	283.15	Calculated Property
Pvap	0.05	kPa	338.00	Calculated Property
Pvap	1.06	kPa	392.85	Calculated Property
Pvap	9.18	kPa	447.69	Calculated Property
Pvap	45.46	kPa	502.54	Calculated Property
Pvap	154.86	kPa	557.39	Calculated Property
Pvap	407.19	kPa	612.24	Calculated Property
Pvap	891.06	kPa	667.08	Calculated Property
Pvap	1708.32	kPa	721.93	Calculated Property
Pvap	2974.77	kPa	776.78	Calculated Property

Similar Compounds

Find more compounds similar to Naphthalene, 1,4-dimethyl-.

Mixtures

• Naphthalene, 2,6-dimethyl- + Naphthalene, 1,4-dimethyl-

Sources

• KDB Vapor Pressure Data
• 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)
• Crippen Method
• Critical properties of some alkylnaphthalenes
• Solid-Liquid Equilibria of Binary Mixtures of Dimethylnaphthalene Isomers
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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