pentacontane (CAS 6596-40-3)

InChI: InChI=1S/C50H102/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-50H2,1-2H3
InChI Key: PFLUOWJPZLHUEA-UHFFFAOYSA-N
Formula: C50H102
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Molecular Weight¹: 703.34
CAS: 6596-40-3

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).
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.

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Physical Properties

Property	Value	Unit	Source
ω	1.9193		Relay (1.0) Calculated Property
Δ_fG°	370.12	kJ/mol	Joback Calculated Property
Δ_fH°_gas	-1079.23	kJ/mol	Relay (1.0) Calculated Property
Δ_fusH°	125.26	kJ/mol	Joback Calculated Property
Δ_vapH°	252.50 ± 0.20	kJ/mol	NIST
IE	10.99	eV	Relay (1.0) Calculated Property
log₁₀WS	-16.83		Relay (1.0) Calculated Property
logP_oct/wat	19.751		Crippen Calculated Property
McVol	715.360	ml/mol	McGowan Calculated Property
P_c	276.12	kPa	Joback Calculated Property
T_boil	759.39	K	Relay (1.0) Calculated Property
T_c	914.97	K	Relay (1.0) Calculated Property
T_fus	[364.95; 366.20]	K
T_fus	364.95	K	Solid-liquid equilibria of indole binary systems
T_fus	365.30 ± 2.00	K	NIST
T_fus	365.30 ± 1.50	K	NIST
T_fus	366.20 ± 3.00	K	NIST
V_c	2.848	m³/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,liquid	[1720.00; 1912.00]	J/mol×K	[370.00; 470.00]

C_p,liquid	1720.00	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
C_p,liquid	1739.00	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
C_p,liquid	1758.00	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
C_p,liquid	1777.00	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
C_p,liquid	1797.00	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
C_p,liquid	1816.00	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
C_p,liquid	1835.00	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
C_p,liquid	1855.00	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
C_p,liquid	1874.00	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
C_p,liquid	1893.00	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
C_p,liquid	1912.00	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
Δ_fusH	[185.00; 185.00]	kJ/mol	[366.90; 366.90]
Δ_fusH	185.00	kJ/mol	366.90	NIST
Δ_fusH	185.00	kJ/mol	366.90	NIST
Δ_vapH	[149.00; 252.50]	kJ/mol	[298.15; 727.50]
Δ_vapH	252.50	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?
Δ_vapH	149.00	kJ/mol	727.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[1066.17; 2598.88]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is C_p,gas in J/mol×K, T in K
Coefficient A			-4.25620e+01
Coefficient B			4.75384e+00
Coefficient C			-2.69620e-03
Coefficient D			5.83800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00

C_p,gas	1066.17	J/mol×K	273.00	Calculated Property
C_p,gas	1327.64	J/mol×K	353.78	Calculated Property
C_p,gas	1562.01	J/mol×K	434.56	Calculated Property
C_p,gas	1771.12	J/mol×K	515.33	Calculated Property
C_p,gas	1956.83	J/mol×K	596.11	Calculated Property
C_p,gas	2120.98	J/mol×K	676.89	Calculated Property
C_p,gas	2265.41	J/mol×K	757.67	Calculated Property
C_p,gas	2391.97	J/mol×K	838.44	Calculated Property
C_p,gas	2502.51	J/mol×K	919.22	Calculated Property
C_p,gas	2598.88	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0201726; 0.0000006]	Pa×s	[365.44; 1537.58]	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			-1.76361e+01
Coefficient B			5.01844e+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.			365.44
Temperature range, max.			1537.58

η	0.0201726	Pa×s	365.44	Calculated Property
η	0.0005467	Pa×s	495.68	Calculated Property
η	0.0000665	Pa×s	625.91	Calculated Property
η	0.0000167	Pa×s	756.15	Calculated Property
η	0.0000063	Pa×s	886.39	Calculated Property
η	0.0000031	Pa×s	1016.63	Calculated Property
η	0.0000017	Pa×s	1146.87	Calculated Property
η	0.0000011	Pa×s	1277.11	Calculated Property
η	0.0000008	Pa×s	1407.34	Calculated Property
η	0.0000006	Pa×s	1537.58	Calculated Property

Similar Compounds

Find more compounds similar to pentacontane.

Mixtures

1H-INDOLE + pentacontane

Sources

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