Chemical Properties of 1-Naphthalenecarboxylic acid, methyl ester (CAS 2459-24-7)

InChI

InChI=1S/C12H10O2/c1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3

InChI Key

HMRROBKAACRWBP-UHFFFAOYSA-N

Formula

C12H10O2

SMILES

COC(=O)c1cccc2ccccc12

Molecular Weight¹

186.21

CAS

2459-24-7

Other Names

• 1-(Methoxycarbonyl)naphthalene
• 1-Naphthoic acid, methyl ester
• Methyl 1-naphthalenecarboxylate
• Methyl 1-naphthoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_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_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	0.5243		Relay (1.0) Calculated Property
ΔfG°	-50.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-199.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.88	kJ/mol	Joback Calculated Property
ΔvapH°	78.65	kJ/mol	Relay (1.0) Calculated Property
IE	8.12	eV	Relay (1.0) Calculated Property
log10WS	-3.67		Relay (1.0) Calculated Property
logPoct/wat	2.626		Crippen Calculated Property
McVol	144.160	ml/mol	McGowan Calculated Property
Pc	3072.75	kPa	Joback Calculated Property
Inp	[276.70; 1632.00]
Inp	1632.00		NIST
Inp	1632.00		NIST
Inp	1625.00		NIST
Inp	276.70		NIST
Tboil	574.14	K	Relay (1.0) Calculated Property
Tc	832.37	K	Relay (1.0) Calculated Property
Tfus	332.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.527	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[180.68; 434.18]	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			-3.36600e+01
Coefficient B			9.46920e-01
Coefficient C			-6.35280e-04
Coefficient D			1.56200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	180.68	J/mol×K	273.00	Calculated Property
Cp,gas	228.74	J/mol×K	353.78	Calculated Property
Cp,gas	270.68	J/mol×K	434.56	Calculated Property
Cp,gas	306.99	J/mol×K	515.33	Calculated Property
Cp,gas	338.15	J/mol×K	596.11	Calculated Property
Cp,gas	364.67	J/mol×K	676.89	Calculated Property
Cp,gas	387.04	J/mol×K	757.67	Calculated Property
Cp,gas	405.75	J/mol×K	838.44	Calculated Property
Cp,gas	421.30	J/mol×K	919.22	Calculated Property
Cp,gas	434.18	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018645; 0.0002783]	Pa×s	[332.65; 571.26]	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			-1.08381e+01
Coefficient B			1.51468e+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.			332.65
Temperature range, max.			571.26
η	0.0018645	Pa×s	332.65	Calculated Property
η	0.0013323	Pa×s	359.16	Calculated Property
η	0.0009970	Pa×s	385.68	Calculated Property
η	0.0007744	Pa×s	412.19	Calculated Property
η	0.0006202	Pa×s	438.70	Calculated Property
η	0.0005094	Pa×s	465.21	Calculated Property
η	0.0004274	Pa×s	491.73	Calculated Property
η	0.0003651	Pa×s	518.24	Calculated Property
η	0.0003167	Pa×s	544.75	Calculated Property
η	0.0002783	Pa×s	571.26	Calculated Property

Similar Compounds

Find more compounds similar to 1-Naphthalenecarboxylic acid, methyl ester.

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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