Chemical Properties of Anthracene, 1,2,3,4,5,6,7,8-octahydro- (CAS 1079-71-6)

InChI

InChI=1S/C14H18/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h9-10H,1-8H2

InChI Key

LFAYMJXHGYUQNV-UHFFFAOYSA-N

Formula

C14H18

SMILES

c1c2c(cc3c1CCCC3)CCCC2

Molecular Weight¹

186.30

CAS

1079-71-6

Other Names

• 1,2,3,4,5,6,7,8-Octahydroanthracene
• Anthracene, octahydro-
• Octahydroanthracene
• s-Octahydroanthracene
• sym-Octahydroanthracene

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• C_sat : Molar heat capacity at saturation pressure (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.
• I_p : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.4698		Relay (1.0) Calculated Property
PAff	845.40	kJ/mol	NIST
BasG	814.70	kJ/mol	NIST
ΔcH°solid	-7962.10 ± 2.90	kJ/mol	NIST
ΔfG°	263.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-37.20 ± 3.20	kJ/mol	NIST
ΔfH°solid	-119.50 ± 2.90	kJ/mol	NIST
ΔfusH°	14.82	kJ/mol	Joback Calculated Property
ΔsubH°	[82.00; 82.30]	kJ/mol
ΔsubH°	82.00 ± 1.00	kJ/mol	NIST
ΔsubH°	82.30	kJ/mol	NIST
ΔsubH°	82.30 ± 1.20	kJ/mol	NIST
ΔsubH°	82.00 ± 1.00	kJ/mol	NIST
ΔsubH°	82.30	kJ/mol	NIST
ΔsubH°	82.30 ± 1.20	kJ/mol	NIST
ΔvapH°	74.56	kJ/mol	Relay (1.0) Calculated Property
IE	7.86 ± 0.05	eV	NIST
log10WS	-5.60		Relay (1.0) Calculated Property
logPoct/wat	3.444		Crippen Calculated Property
McVol	162.640	ml/mol	McGowan Calculated Property
Pc	2770.08	kPa	Joback Calculated Property
Inp	[286.84; 1704.00]
Inp	1645.00		NIST
Inp	1689.00		NIST
Inp	1657.00		NIST
Inp	1694.10		NIST
Inp	1694.10		NIST
Inp	1680.20		NIST
Inp	1694.10		NIST
Inp	1703.20		NIST
Inp	1680.20		NIST
Inp	1694.10		NIST
Inp	1703.20		NIST
Inp	1694.10		NIST
Inp	1694.10		NIST
Inp	1704.00		NIST
Inp	1667.00		NIST
Inp	1684.00		NIST
Inp	1673.00		NIST
Inp	287.07		NIST
Inp	287.69		NIST
Inp	286.84		NIST
Inp	287.69		NIST
Inp	286.84		NIST
Inp	287.07		NIST
Ip	2153.00		NIST
Tboil	567.20	K	NIST
Tc	805.71	K	Relay (1.0) Calculated Property
Tfus	[346.00; 351.15]	K
Tfus	Outlier 351.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	346.00 ± 1.00	K	NIST
Tfus	347.00 ± 6.00	K	NIST
Tfus	346.40 ± 1.00	K	NIST
Tfus	346.15 ± 1.50	K	NIST
Tfus	347.00 ± 6.00	K	NIST
Tfus	346.00 ± 1.00	K	NIST
Ttriple	345.39 ± 0.01	K	NIST
Vc	0.627	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	327.60	J/mol×K	327.00	NIST
Csat	[338.50; 372.60]	J/mol×K	[350.00; 400.00]
Csat	338.50	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
Csat	345.80	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
Csat	352.80	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
Csat	359.70	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
Csat	366.20	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
Csat	372.60	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
ΔfusH	[2.51; 18.34]	kJ/mol	[331.40; 346.00]
ΔfusH	2.51	kJ/mol	331.40	NIST
ΔfusH	18.34	kJ/mol	345.40	NIST
ΔfusH	18.34	kJ/mol	345.40	NIST
ΔfusH	17.91	kJ/mol	346.00	NIST
ΔfusH	17.91	kJ/mol	346.00	NIST
ΔvapH	45.60	kJ/mol	467.50	NIST
ΔfusS	[7.59; 53.10]	J/mol×K	[331.40; 346.00]
ΔfusS	7.59	J/mol×K	331.40	NIST
ΔfusS	53.10	J/mol×K	345.40	NIST
ΔfusS	51.80	J/mol×K	346.00	NIST
ΔfusS	51.80	J/mol×K	346.00	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[191.67; 563.67]	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			-1.23450e+02
Coefficient B			1.41200e+00
Coefficient C			-1.02628e-03
Coefficient D			3.01400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	191.67	J/mol×K	273.00	Calculated Property
Cp,gas	260.98	J/mol×K	353.78	Calculated Property
Cp,gas	321.07	J/mol×K	434.56	Calculated Property
Cp,gas	372.90	J/mol×K	515.33	Calculated Property
Cp,gas	417.42	J/mol×K	596.11	Calculated Property
Cp,gas	455.57	J/mol×K	676.89	Calculated Property
Cp,gas	488.32	J/mol×K	757.67	Calculated Property
Cp,gas	516.62	J/mol×K	838.44	Calculated Property
Cp,gas	541.42	J/mol×K	919.22	Calculated Property
Cp,gas	563.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022952; 0.0004410]	Pa×s	[346.43; 585.68]	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			-1.01147e+01
Coefficient B			1.39876e+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.			346.43
Temperature range, max.			585.68
η	0.0022952	Pa×s	346.43	Calculated Property
η	0.0017212	Pa×s	373.01	Calculated Property
η	0.0013412	Pa×s	399.59	Calculated Property
η	0.0010781	Pa×s	426.18	Calculated Property
η	0.0008891	Pa×s	452.76	Calculated Property
η	0.0007491	Pa×s	479.34	Calculated Property
η	0.0006427	Pa×s	505.93	Calculated Property
η	0.0005598	Pa×s	532.51	Calculated Property
η	0.0004941	Pa×s	559.09	Calculated Property
η	0.0004410	Pa×s	585.68	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.68]	kPa	[429.86; 549.63]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			2.18648e+01
Coefficient B			-8.51461e+03
Coefficient C			-3.52500e+01
Temperature range, min.			429.86
Temperature range, max.			549.63
Pvap	1.33	kPa	429.86	Calculated Property
Pvap	2.70	kPa	443.17	Calculated Property
Pvap	5.21	kPa	456.48	Calculated Property
Pvap	9.68	kPa	469.78	Calculated Property
Pvap	17.33	kPa	483.09	Calculated Property
Pvap	29.99	kPa	496.40	Calculated Property
Pvap	50.34	kPa	509.71	Calculated Property
Pvap	82.14	kPa	523.01	Calculated Property
Pvap	130.58	kPa	536.32	Calculated Property
Pvap	202.68	kPa	549.63	Calculated Property

Similar Compounds

Find more compounds similar to Anthracene, 1,2,3,4,5,6,7,8-octahydro-.

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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