Chemical Properties of Tetracontane (CAS 4181-95-7)

InChI

InChI=1S/C40H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3

InChI Key

KUPLEGDPSCCPJI-UHFFFAOYSA-N

Formula

C40H82

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

Molecular Weight¹

563.08

CAS

4181-95-7

Other Names

• n-tetracontane

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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_fusH : Enthalpy of fusion 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).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• α_diff : Thermal diffusivity (m²/s).
• 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	1.6840		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔfG°	285.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-875.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	143.94	kJ/mol	Observation of multiple phase transitions in some even n-alkanes using a high resolution and super-sensitive DSC
ΔvapH°	203.50 ± 0.20	kJ/mol	NIST
IE	10.61	eV	Relay (1.0) Calculated Property
log10WS	-14.11		Relay (1.0) Calculated Property
logPoct/wat	15.850		Crippen Calculated Property
McVol	574.460	ml/mol	McGowan Calculated Property
Pc	414.42	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tboil	697.89	K	Relay (1.0) Calculated Property
Tc	[882.83; 904.00]	K
Tc	904.00	K	Critical temperatures and pressures of C40, C44, and C60 normal alkanes measured by the pulse-heating technique
Tc	882.83	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus	[353.50; 354.65]	K
Tfus	354.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	354.00 ± 3.00	K	NIST
Tfus	354.55 ± 0.30	K	NIST
Tfus	354.50 ± 1.00	K	NIST
Tfus	354.50 ± 1.50	K	NIST
Tfus	353.90 ± 1.50	K	NIST
Tfus	353.70 ± 4.00	K	NIST
Tfus	353.50 ± 4.00	K	NIST
Vc	2.250	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,liquid	[1410.00; 1410.00]	J/mol×K	[355.00; 365.00]
Cp,liquid	1410.00	J/mol×K	355.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	1410.00	J/mol×K	365.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
ΔfusH	[14.02; 143.94]	kJ/mol	[345.40; 354.60]
ΔfusH	14.02	kJ/mol	345.40	NIST
ΔfusH	133.44	kJ/mol	353.20	NIST
ΔfusH	133.44	kJ/mol	353.20	NIST
ΔfusH	143.94	kJ/mol	354.60	NIST
ΔvapH	[132.20; 203.50]	kJ/mol	[298.15; 677.50]
ΔvapH	203.50	kJ/mol	298.15	Hypothetical Thermodynamic Properties: Vapor Pressures and Vaporization Enthalpies of the Even n-Alkanes from C40 to C76 at T = 298.15 K by Correlation-Gas Chromatography. Are the Vaporization Enthalpies a Linear Function of Carbon Number?
ΔvapH	132.20	kJ/mol	677.50	NIST
ΔfusS	[40.58; 377.82]	J/mol×K	[345.40; 353.20]
ΔfusS	40.58	J/mol×K	345.40	NIST
ΔfusS	377.82	J/mol×K	353.20	NIST
αdiff	[6.57e-08; 6.86e-08]	m2/s	[448.09; 473.26]
αdiff	6.57e-08	m2/s	448.09	Thermal and Mutual Diffusivity of Binary Mixtures of n-Dodecane and n-Tetracontane with Carbon Monoxide, Hydrogen, and Water from Dynamic Light Scattering (DLS)
αdiff	6.73e-08	m2/s	448.57	Thermal and Mutual Diffusivity of Binary Mixtures of n-Dodecane and n-Tetracontane with Carbon Monoxide, Hydrogen, and Water from Dynamic Light Scattering (DLS)
αdiff	6.86e-08	m2/s	473.26	Thermal and Mutual Diffusivity of Binary Mixtures of n-Dodecane and n-Tetracontane with Carbon Monoxide, Hydrogen, and Water from Dynamic Light Scattering (DLS)

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[854.03; 2082.97]	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			-3.34720e+01
Coefficient B			3.80384e+00
Coefficient C			-2.15220e-03
Coefficient D			4.64800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	854.03	J/mol×K	273.00	Calculated Property
Cp,gas	1063.46	J/mol×K	353.78	Calculated Property
Cp,gas	1251.23	J/mol×K	434.56	Calculated Property
Cp,gas	1418.83	J/mol×K	515.33	Calculated Property
Cp,gas	1567.72	J/mol×K	596.11	Calculated Property
Cp,gas	1699.36	J/mol×K	676.89	Calculated Property
Cp,gas	1815.24	J/mol×K	757.67	Calculated Property
Cp,gas	1916.82	J/mol×K	838.44	Calculated Property
Cp,gas	2005.58	J/mol×K	919.22	Calculated Property
Cp,gas	2082.97	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0128125; 0.0000870]	Pa×s	[354.16; 625.39]	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			-1.58685e+01
Coefficient B			4.07684e+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.			354.16
Temperature range, max.			625.39
η	0.0128125	Pa×s	354.16	Calculated Property
η	0.0051951	Pa×s	384.30	Calculated Property
η	0.0024020	Pa×s	414.44	Calculated Property
η	0.0012330	Pa×s	444.57	Calculated Property
η	0.0006889	Pa×s	474.71	Calculated Property
η	0.0004126	Pa×s	504.84	Calculated Property
η	0.0002618	Pa×s	534.98	Calculated Property
η	0.0001744	Pa×s	565.12	Calculated Property
η	0.0001210	Pa×s	595.25	Calculated Property
η	0.0000870	Pa×s	625.39	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[625.81; 844.54]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.43328e+01
Coefficient B			-5.51646e+03
Coefficient C			-2.33050e+02
Temperature range, min.			625.81
Temperature range, max.			844.54
Pvap	1.33	kPa	625.81	Calculated Property
Pvap	3.02	kPa	650.11	Calculated Property
Pvap	6.26	kPa	674.42	Calculated Property
Pvap	12.02	kPa	698.72	Calculated Property
Pvap	21.63	kPa	723.02	Calculated Property
Pvap	36.83	kPa	747.33	Calculated Property
Pvap	59.75	kPa	771.63	Calculated Property
Pvap	92.99	kPa	795.93	Calculated Property
Pvap	139.50	kPa	820.24	Calculated Property
Pvap	202.65	kPa	844.54	Calculated Property

Similar Compounds

Find more compounds similar to Tetracontane.

Mixtures

• Toluene + Tetracontane
• Propane + Tetracontane
• Carbon monoxide + Tetracontane
• Hydrogen + Tetracontane
• Tetracontane + Water

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)
• Crippen Method
• Crippen Method
• Experimental solubility data of various n-alkane waxes: effects of alkane chain length, alkane odd versus even carbon number structures, and solvent chemistry on solubility
• Phase behaviour in the vicinity of the three-phase solid liquid vapour line in asymmetric nonpolar systems at high pressures
• Critical temperatures and pressures of C40, C44, and C60 normal alkanes measured by the pulse-heating technique
• High pressure solid solid and solid liquid transition data for long chain alkanes
• Observation of multiple phase transitions in some even n-alkanes using a high resolution and super-sensitive DSC
• Thermal and Mutual Diffusivity of Binary Mixtures of n-Dodecane and n-Tetracontane with Carbon Monoxide, Hydrogen, and Water from Dynamic Light Scattering (DLS)
• Hypothetical Thermodynamic Properties: Vapor Pressures and Vaporization Enthalpies of the Even n-Alkanes from C40 to C76 at T = 298.15 K by Correlation-Gas Chromatography. Are the Vaporization Enthalpies a Linear Function of Carbon Number?
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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