Chemical Properties of Retene (CAS 483-65-8)

InChI

InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3

InChI Key

NXLOLUFNDSBYTP-UHFFFAOYSA-N

Formula

C18H18

SMILES

Cc1cccc2c1ccc1cc(C(C)C)ccc12

Molecular Weight¹

234.34

CAS

483-65-8

Other Names

• 1-Methyl-7-(1-methylethyl)phenanthrene
• 1-Methyl-7-isopropylphenanthrene
• 7-Isopropyl-1-methylphenanthrene
• Methyl-1-isopropyl-7-phenanthrene
• NCI-C55390
• NSC 26317
• Phenanthrene, 1-methyl-7-(1-methylethyl)-
• Phenanthrene, 7-isopropyl-1-methyl-
• Reten
• Retene(1-methyl-7-isopropylphenanthrene)

• 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).
• I_np : Non-polar retention indices.
• 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	0.5423		Relay (1.0) Calculated Property
ΔfG°	395.06	kJ/mol	Joback Calculated Property
ΔfH°gas	93.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.77	kJ/mol	Joback Calculated Property
ΔvapH°	94.64	kJ/mol	Relay (1.0) Calculated Property
IE	7.59	eV	Relay (1.0) Calculated Property
log10WS	-6.83		Relay (1.0) Calculated Property
logPoct/wat	5.425		Crippen Calculated Property
McVol	201.800	ml/mol	McGowan Calculated Property
Pc	2139.38	kPa	Joback Calculated Property
Inp	[355.93; 2176.00]
Inp	Outlier 2176.00		NIST
Inp	367.31		NIST
Inp	358.22		NIST
Inp	355.93		NIST
Inp	368.67		NIST
Inp	368.22		NIST
Inp	368.90		NIST
Inp	365.96		NIST
Inp	368.67		NIST
Inp	Outlier 2176.00		NIST
Inp	367.31		NIST
Tboil	663.20	K	NIST
Tc	909.03	K	Relay (1.0) Calculated Property
Tfus	[369.00; 373.15]	K
Tfus	373.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	369.00 ± 0.20	K	NIST
Tfus	369.00 ± 0.20	K	NIST
Vc	0.755	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[420.00; 484.00]	J/mol×K	[370.00; 470.00]
Cp,liquid	420.00	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	426.00	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	433.00	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	439.00	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	446.00	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	452.00	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	459.00	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	465.00	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	472.00	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	478.00	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	484.00	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,solid	294.60	J/mol×K	298.10	NIST
ΔfusH	[18.03; 18.03]	kJ/mol	[369.00; 369.00]
ΔfusH	18.03	kJ/mol	369.00	NIST
ΔfusH	18.03	kJ/mol	369.00	NIST
ΔfusH	18.03	kJ/mol	369.00	NIST
ΔfusH	18.03	kJ/mol	369.00	NIST
ΔvapH	54.00	kJ/mol	608.50	NIST
ΔfusS	[48.90; 48.90]	J/mol×K	[369.00; 369.00]
ΔfusS	48.90	J/mol×K	369.00	NIST
ΔfusS	48.90	J/mol×K	369.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[255.41; 639.29]	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			-6.90500e+01
Coefficient B			1.45496e+00
Coefficient C			-1.06212e-03
Coefficient D			3.15500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	255.41	J/mol×K	273.00	Calculated Property
Cp,gas	326.72	J/mol×K	353.78	Calculated Property
Cp,gas	388.53	J/mol×K	434.56	Calculated Property
Cp,gas	441.85	J/mol×K	515.33	Calculated Property
Cp,gas	487.68	J/mol×K	596.11	Calculated Property
Cp,gas	527.00	J/mol×K	676.89	Calculated Property
Cp,gas	560.83	J/mol×K	757.67	Calculated Property
Cp,gas	590.16	J/mol×K	838.44	Calculated Property
Cp,gas	615.98	J/mol×K	919.22	Calculated Property
Cp,gas	639.29	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018834; 0.0004018]	Pa×s	[370.38; 650.96]	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			-9.85922e+00
Coefficient B			1.32766e+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.			370.38
Temperature range, max.			650.96
η	0.0018834	Pa×s	370.38	Calculated Property
η	0.0014259	Pa×s	401.56	Calculated Property
η	0.0011237	Pa×s	432.73	Calculated Property
η	0.0009143	Pa×s	463.91	Calculated Property
η	0.0007635	Pa×s	495.08	Calculated Property
η	0.0006514	Pa×s	526.26	Calculated Property
η	0.0005657	Pa×s	557.43	Calculated Property
η	0.0004986	Pa×s	588.61	Calculated Property
η	0.0004452	Pa×s	619.79	Calculated Property
η	0.0004018	Pa×s	650.96	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.32; 202.69]	kPa	[500.15; 719.15]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.38591e+01
Coefficient B			-5.05071e+03
Coefficient C			-1.28244e+02
Temperature range, min.			500.15
Temperature range, max.			719.15
Pvap	1.32	kPa	500.15	Calculated Property
Pvap	3.04	kPa	524.48	Calculated Property
Pvap	6.36	kPa	548.82	Calculated Property
Pvap	12.27	kPa	573.15	Calculated Property
Pvap	22.10	kPa	597.48	Calculated Property
Pvap	37.57	kPa	621.82	Calculated Property
Pvap	60.76	kPa	646.15	Calculated Property
Pvap	94.12	kPa	670.48	Calculated Property
Pvap	140.42	kPa	694.82	Calculated Property
Pvap	202.69	kPa	719.15	Calculated Property

Similar Compounds

Find more compounds similar to Retene.

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
• 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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