Chemical Properties of Dotriacontane (CAS 544-85-4)

InChI

InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3

InChI Key

QHMGJGNTMQDRQA-UHFFFAOYSA-N

Formula

C32H66

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

Molecular Weight¹

450.88

CAS

544-85-4

Other Names

• Bicetyl
• n-Dotriacontane

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fH°_solid : Solid phase 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_subH° : Enthalpy of sublimation at standard conditions (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).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.3585		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔcH°solid	-21056.80 ± 8.40	kJ/mol	NIST
ΔfG°	218.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-696.60 ± 9.20	kJ/mol	NIST
ΔfH°solid	-967.80 ± 8.80	kJ/mol	NIST
ΔfusH°	78.64	kJ/mol	Joback Calculated Property
ΔsubH°	[271.00; 271.20]	kJ/mol
ΔsubH°	271.00 ± 3.00	kJ/mol	NIST
ΔsubH°	271.20	kJ/mol	NIST
ΔvapH°	162.50	kJ/mol	NIST
IE	10.31	eV	Relay (1.0) Calculated Property
log10WS	-11.94		Relay (1.0) Calculated Property
logPoct/wat	12.729		Crippen Calculated Property
McVol	461.740	ml/mol	McGowan Calculated Property
Pc	597.82	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Inp	[489.99; 489.99]
Inp	489.99		NIST
Inp	489.99		NIST
S°solid,1 bar	851.40	J/mol×K	NIST
Tboil	740.20	K	NIST
Tc	[342.80; 851.44]	K
Tc	851.44	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	342.80	K	KDB
Tfus	[341.00; 347.40]	K
Tfus	343.00	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	342.80	K	KDB
Tfus	342.37 ± 0.15	K	NIST
Tfus	342.35 ± 0.50	K	NIST
Tfus	343.00 ± 2.00	K	NIST
Tfus	342.50 ± 0.50	K	NIST
Tfus	344.00 ± 2.00	K	NIST
Tfus	341.30 ± 2.00	K	NIST
Tfus	343.00 ± 2.00	K	NIST
Tfus	342.70 ± 1.00	K	NIST
Tfus	341.90 ± 2.00	K	NIST
Tfus	342.65 ± 0.50	K	NIST
Tfus	342.70 ± 1.00	K	NIST
Tfus	344.00 ± 2.00	K	NIST
Tfus	342.20 ± 1.00	K	NIST
Tfus	342.00 ± 4.00	K	NIST
Tfus	342.95 ± 0.60	K	NIST
Tfus	342.50 ± 0.50	K	NIST
Tfus	342.80 ± 0.30	K	NIST
Tfus	343.00 ± 0.30	K	NIST
Tfus	342.80 ± 1.00	K	NIST
Tfus	343.20 ± 0.50	K	NIST
Tfus	343.30 ± 0.50	K	NIST
Tfus	342.70 ± 2.00	K	NIST
Tfus	343.10 ± 0.40	K	NIST
Tfus	343.20 ± 1.00	K	NIST
Tfus	341.00 ± 2.00	K	NIST
Tfus	342.00 ± 4.00	K	NIST
Tfus	342.80 ± 0.50	K	NIST
Tfus	343.40 ± 1.00	K	NIST
Tfus	343.00 ± 2.00	K	NIST
Tfus	342.80 ± 1.50	K	NIST
Tfus	343.70 ± 1.00	K	NIST
Tfus	343.70 ± 1.00	K	NIST
Tfus	Outlier 347.40 ± 4.00	K	NIST
Tfus	343.70 ± 1.00	K	NIST
Tfus	344.00 ± 6.00	K	NIST
Tfus	343.00 ± 1.00	K	NIST
Tfus	341.00 ± 5.00	K	NIST
Tfus	343.20 ± 3.00	K	NIST
Tfus	343.00 ± 2.00	K	NIST
Ttriple	338.10	K	Thermal conductivity of heavy, even-carbon number n-alkanes (C22 to C32)
Vc	1.800	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	[983.00; 1356.00]	J/mol×K	[348.00; 480.00]
Cp,liquid	1356.00	J/mol×K	348.00	NIST
Cp,liquid	983.00	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	994.00	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	1010.00	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	1020.00	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	1030.00	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	1040.00	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	1050.00	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	1060.00	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	1070.00	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	1080.00	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	1090.00	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,liquid	1100.00	J/mol×K	460.00	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	1110.00	J/mol×K	470.00	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	1120.00	J/mol×K	480.00	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	[806.00; 1059.00]	J/mol×K	[298.15; 338.00]
Cp,solid	877.40	J/mol×K	298.15	NIST
Cp,solid	806.00	J/mol×K	300.00	NIST
Cp,solid	1038.00	J/mol×K	333.00	NIST
Cp,solid	1059.00	J/mol×K	338.00	NIST
ΔfusH	[41.38; 79.74]	kJ/mol	[338.70; 343.50]
ΔfusH	41.38	kJ/mol	338.70	NIST
ΔfusH	79.74	kJ/mol	341.90	NIST
ΔfusH	76.57	kJ/mol	343.50	NIST
ΔfusH	76.57	kJ/mol	343.50	NIST
ΔvapH	[116.00; 162.50]	kJ/mol	[298.15; 625.50]
ΔvapH	162.50	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	130.50	kJ/mol	378.00	NIST
ΔvapH	147.00 ± 1.00	kJ/mol	457.00	NIST
ΔvapH	116.00	kJ/mol	625.50	NIST
ΔfusS	[122.18; 222.93]	J/mol×K	[338.70; 343.50]
ΔfusS	122.18	J/mol×K	338.70	NIST
ΔfusS	222.93	J/mol×K	343.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[684.32; 1670.24]	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			-2.62000e+01
Coefficient B			3.04384e+00
Coefficient C			-1.71700e-03
Coefficient D			3.69600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	684.32	J/mol×K	273.00	Calculated Property
Cp,gas	852.11	J/mol×K	353.78	Calculated Property
Cp,gas	1002.61	J/mol×K	434.56	Calculated Property
Cp,gas	1136.99	J/mol×K	515.33	Calculated Property
Cp,gas	1256.42	J/mol×K	596.11	Calculated Property
Cp,gas	1362.08	J/mol×K	676.89	Calculated Property
Cp,gas	1455.11	J/mol×K	757.67	Calculated Property
Cp,gas	1536.71	J/mol×K	838.44	Calculated Property
Cp,gas	1608.03	J/mol×K	919.22	Calculated Property
Cp,gas	1670.24	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0081994; 0.0014338]	Pa×s	[342.81; 417.98]	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			-1.44988e+01
Coefficient B			3.32356e+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.			342.81
Temperature range, max.			417.98
η	0.0081994	Pa×s	342.81	Calculated Property
η	0.0065107	Pa×s	351.16	Calculated Property
η	0.0052255	Pa×s	359.51	Calculated Property
η	0.0042361	Pa×s	367.87	Calculated Property
η	0.0034662	Pa×s	376.22	Calculated Property
η	0.0028610	Pa×s	384.57	Calculated Property
η	0.0023809	Pa×s	392.93	Calculated Property
η	0.0019965	Pa×s	401.28	Calculated Property
η	0.0016862	Pa×s	409.63	Calculated Property
η	0.0014338	Pa×s	417.98	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[568.96; 779.61]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.53769e+01
Coefficient B			-6.36840e+03
Coefficient C			-1.46912e+02
Temperature range, min.			568.96
Temperature range, max.			779.61
Pvap	1.33	kPa	568.96	Calculated Property
Pvap	2.95	kPa	592.37	Calculated Property
Pvap	6.01	kPa	615.77	Calculated Property
Pvap	11.47	kPa	639.18	Calculated Property
Pvap	20.64	kPa	662.58	Calculated Property
Pvap	35.28	kPa	685.99	Calculated Property
Pvap	57.68	kPa	709.39	Calculated Property
Pvap	90.67	kPa	732.80	Calculated Property
Pvap	137.66	kPa	756.20	Calculated Property
Pvap	202.64	kPa	779.61	Calculated Property
Pvap	[0.07; 102.57]	kPa	[510.15; 741.15]	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			3.93352e+02
Coefficient B			-3.72180e+04
Coefficient C			-5.24259e+01
Coefficient D			1.44473e-05
Coefficient E			0.00000e+00
Temperature range, min.			510.15
Temperature range, max.			741.15
Pvap	0.07	kPa	510.15	Calculated Property
Pvap	0.25	kPa	535.82	Calculated Property
Pvap	0.77	kPa	561.48	Calculated Property
Pvap	2.05	kPa	587.15	Calculated Property
Pvap	4.82	kPa	612.82	Calculated Property
Pvap	10.24	kPa	638.48	Calculated Property
Pvap	20.01	kPa	664.15	Calculated Property
Pvap	36.43	kPa	689.82	Calculated Property
Pvap	62.60	kPa	715.48	Calculated Property
Pvap	102.57	kPa	741.15	Calculated Property

Similar Compounds

Find more compounds similar to Dotriacontane.

Mixtures

• Toluene + Dotriacontane

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
• Thermal conductivity of heavy, even-carbon number n-alkanes (C22 to C32)
• 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
• 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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