Chemical Properties of n-Hexatriacontane (CAS 630-06-8)

InChI

InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3

InChI Key

YDLYQMBWCWFRAI-UHFFFAOYSA-N

Formula

C36H74

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

Molecular Weight¹

506.99

CAS

630-06-8

Other Names

• hexatriacontane

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• C_p,solid : Solid 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).
• 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	1.5125		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔfG°	252.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-793.50	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	[81.55; 102.51]	kJ/mol
ΔfusH°	81.55	kJ/mol	Solid liquid equilibria and purity determination for binary n-alkane + naphthalene systems
ΔfusH°	102.51	kJ/mol	Observation of multiple phase transitions in some even n-alkanes using a high resolution and super-sensitive DSC
ΔvapH°	182.80	kJ/mol	NIST
IE	10.46	eV	Relay (1.0) Calculated Property
log10WS	-13.02		Relay (1.0) Calculated Property
logPoct/wat	14.290		Crippen Calculated Property
McVol	518.100	ml/mol	McGowan Calculated Property
Pc	682.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tboil	348.88	K	KDB
Tc	[888.00; 901.00]	K
Tc	888.00	K	Critical temperatures and pressures of C40, C44, and C60 normal alkanes measured by the pulse-heating technique
Tc	901.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus	[348.00; 351.70]	K
Tfus	349.40	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	348.88	K	KDB
Tfus	349.20 ± 0.30	K	NIST
Tfus	349.05 ± 0.50	K	NIST
Tfus	349.00 ± 0.40	K	NIST
Tfus	348.70 ± 1.00	K	NIST
Tfus	349.10 ± 0.50	K	NIST
Tfus	349.00 ± 3.00	K	NIST
Tfus	350.00 ± 2.00	K	NIST
Tfus	349.10 ± 0.50	K	NIST
Tfus	348.88 ± 0.20	K	NIST
Tfus	349.90 ± 1.00	K	NIST
Tfus	349.90 ± 1.00	K	NIST
Tfus	349.40 ± 1.00	K	NIST
Tfus	348.30 ± 1.00	K	NIST
Tfus	350.00 ± 6.00	K	NIST
Tfus	349.20 ± 0.60	K	NIST
Tfus	349.00 ± 0.05	K	NIST
Tfus	349.00 ± 2.00	K	NIST
Tfus	349.20 ± 0.50	K	NIST
Tfus	349.20 ± 2.00	K	NIST
Tfus	349.20 ± 0.60	K	NIST
Tfus	348.00 ± 2.00	K	NIST
Tfus	349.00 ± 3.00	K	NIST
Tfus	349.00 ± 0.60	K	NIST
Tfus	348.40 ± 4.00	K	NIST
Tfus	Outlier 351.70 ± 4.00	K	NIST
Tfus	349.00 ± 2.00	K	NIST
Tfus	349.00 ± 2.00	K	NIST
Vc	2.025	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	[1198.00; 1374.00]	J/mol×K	[350.00; 450.00]
Cp,liquid	1198.00	J/mol×K	350.00	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	1206.00	J/mol×K	353.00	NIST
Cp,liquid	1215.00	J/mol×K	360.00	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	1233.00	J/mol×K	370.00	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	1251.00	J/mol×K	380.00	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	1268.00	J/mol×K	390.00	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	1286.00	J/mol×K	400.00	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	1304.00	J/mol×K	410.00	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	1321.00	J/mol×K	420.00	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	1339.00	J/mol×K	430.00	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	1357.00	J/mol×K	440.00	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	1374.00	J/mol×K	450.00	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,solid	840.00	J/mol×K	300.00	NIST
ΔfusH	[9.92; 102.51]	kJ/mol	[225.00; 350.20]
ΔfusH	87.50	kJ/mol	225.00	NIST
ΔfusH	9.92	kJ/mol	345.40	NIST
ΔfusH	30.54	kJ/mol	347.10	NIST
ΔfusH	87.60	kJ/mol	349.00	NIST
ΔfusH	102.51	kJ/mol	349.20	NIST
ΔfusH	88.83	kJ/mol	349.20	NIST
ΔfusH	88.83	kJ/mol	349.20	NIST
ΔfusH	81.60	kJ/mol	350.20	NIST
ΔvapH	[124.40; 182.80]	kJ/mol	[298.15; 553.00]
ΔvapH	182.80	kJ/mol	298.15	Vapor Pressures and Vaporization Enthalpies of the n-Alkanes from C31 to C38 at T = 298.15 K by Correlation Gas Chromatography
ΔvapH	157.00 ± 2.00	kJ/mol	484.00	NIST
ΔvapH	124.40	kJ/mol	553.00	NIST
ΔfusS	[28.71; 254.41]	J/mol×K	[345.40; 349.20]
ΔfusS	28.71	J/mol×K	345.40	NIST
ΔfusS	88.01	J/mol×K	347.10	NIST
ΔfusS	254.41	J/mol×K	349.20	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[769.18; 1876.60]	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			-2.98360e+01
Coefficient B			3.42384e+00
Coefficient C			-1.93460e-03
Coefficient D			4.17200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	769.18	J/mol×K	273.00	Calculated Property
Cp,gas	957.78	J/mol×K	353.78	Calculated Property
Cp,gas	1126.92	J/mol×K	434.56	Calculated Property
Cp,gas	1277.91	J/mol×K	515.33	Calculated Property
Cp,gas	1412.07	J/mol×K	596.11	Calculated Property
Cp,gas	1530.72	J/mol×K	676.89	Calculated Property
Cp,gas	1635.18	J/mol×K	757.67	Calculated Property
Cp,gas	1726.77	J/mol×K	838.44	Calculated Property
Cp,gas	1806.80	J/mol×K	919.22	Calculated Property
Cp,gas	1876.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0102704; 0.0000944]	Pa×s	[349.11; 626.15]	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			-1.51775e+01
Coefficient B			3.70020e+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.			349.11
Temperature range, max.			626.15
η	0.0102704	Pa×s	349.11	Calculated Property
η	0.0043511	Pa×s	379.89	Calculated Property
η	0.0020967	Pa×s	410.67	Calculated Property
η	0.0011186	Pa×s	441.45	Calculated Property
η	0.0006477	Pa×s	472.24	Calculated Property
η	0.0004010	Pa×s	503.02	Calculated Property
η	0.0002624	Pa×s	533.80	Calculated Property
η	0.0001798	Pa×s	564.59	Calculated Property
η	0.0001281	Pa×s	595.37	Calculated Property
η	0.0000944	Pa×s	626.15	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.07; 101.61]	kPa	[535.15; 771.15]	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			4.30292e+02
Coefficient B			-4.15156e+04
Coefficient C			-5.72371e+01
Coefficient D			1.45802e-05
Coefficient E			0.00000e+00
Temperature range, min.			535.15
Temperature range, max.			771.15
Pvap	0.07	kPa	535.15	Calculated Property
Pvap	0.25	kPa	561.37	Calculated Property
Pvap	0.76	kPa	587.59	Calculated Property
Pvap	2.03	kPa	613.82	Calculated Property
Pvap	4.77	kPa	640.04	Calculated Property
Pvap	10.13	kPa	666.26	Calculated Property
Pvap	19.79	kPa	692.48	Calculated Property
Pvap	36.04	kPa	718.71	Calculated Property
Pvap	61.96	kPa	744.93	Calculated Property
Pvap	101.61	kPa	771.15	Calculated Property

Similar Compounds

Find more compounds similar to n-Hexatriacontane.

Mixtures

• n-Hexatriacontane + Naphthalene
• Toluene + n-Hexatriacontane
• Carbon disulfide + n-Hexatriacontane
• n-Hexatriacontane + Cyclohexane
• n-Hexatriacontane + Naphthalene, decahydro-
• n-Hexatriacontane + Heptane
• Naphthalene, 1-methyl- + n-Hexatriacontane
• n-Hexatriacontane + Diethyl disulfide
• Naphthalene, 1-methyl- + Carbon disulfide + n-Hexatriacontane
• Naphthalene, 1-methyl- + n-Hexatriacontane + Naphthalene, decahydro-
• n-Hexatriacontane + Naphthalene, decahydro- + Diethyl disulfide

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
• 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
• Critical temperatures and pressures of C40, C44, and C60 normal alkanes measured by the pulse-heating technique
• Solid liquid equilibria and purity determination for binary n-alkane + naphthalene systems
• Observation of multiple phase transitions in some even n-alkanes using a high resolution and super-sensitive DSC
• Vapor Pressures and Vaporization Enthalpies of the n-Alkanes from C31 to C38 at T = 298.15 K by Correlation Gas Chromatography
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• 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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