Chemical Properties of Phenanthrene (CAS 85-01-8)

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InChI

InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

InChI Key

YNPNZTXNASCQKK-UHFFFAOYSA-N

Formula

C14H10

SMILES

c1ccc2c(c1)ccc1ccccc12

Molecular Weight¹

178.23

CAS

85-01-8

Other Names

• Phenanthren
• Phenanthrin
• Phenantrin

Sources

• Joback Method
• NIST Webbook
• Crippen Method

• 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).
• η: Dynamic viscosity (Pa×s).
• EA: Electron affinity (eV).
• 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_subH: Enthalpy of sublimation 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).
• logP_oct/wat: Octanol/Water partition coefficient.
• P_c: Critical Pressure (kPa).
• 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).
• Δ_subS: Entropy of sublimation at a given temperature (J/mol×K).
• Δ_vapS: Entropy of vaporization 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).
• T_triple: Triple Point Temperature (K).
• V_c: Critical Volume (m³/kg-mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	825.70	kJ/mol	NIST
PAff	820.10	kJ/mol	NIST
BasG	795.00	kJ/mol	NIST
BasG	793.70	kJ/mol	NIST
ΔcH°solid	[-7054.50; -7011.10]	kJ/mol
ΔcH°solid	-7048.10 ± 1.50	kJ/mol	NIST
ΔcH°solid	-7054.50 ± 1.30	kJ/mol	NIST
ΔcH°solid	-7051.30	kJ/mol	NIST
ΔcH°solid	-7049.50 ± 1.40	kJ/mol	NIST
ΔcH°solid	-7011.10 ± 2.60	kJ/mol	NIST
ΔcH°solid	-7050.90 ± 2.70	kJ/mol	NIST
ΔcH°solid	-7014.31	kJ/mol	NIST
EA	[-0.01; 0.31]	eV
EA	-0.01 ± 0.04	eV	NIST
EA	0.27 ± 0.04	eV	NIST
EA	0.31 ± 0.01	eV	NIST
EA	0.20	eV	NIST
ΔfG°	383.08	kJ/mol	Joback Calculated Property
ΔfH°gas	[163.60; 206.90]	kJ/mol
ΔfH°gas	202.20 ± 2.30	kJ/mol	NIST
ΔfH°gas	201.20 ± 4.70	kJ/mol	NIST
ΔfH°gas	206.90 ± 4.60	kJ/mol	NIST
ΔfH°gas	203.80	kJ/mol	NIST
ΔfH°gas	163.60	kJ/mol	NIST
ΔfH°solid	[72.80; 116.10]	kJ/mol
ΔfH°solid	110.10 ± 2.20	kJ/mol	NIST
ΔfH°solid	109.80 ± 1.60	kJ/mol	NIST
ΔfH°solid	116.10 ± 1.40	kJ/mol	NIST
ΔfH°solid	113.00	kJ/mol	NIST
ΔfH°solid	72.80 ± 2.60	kJ/mol	NIST
ΔfusH°	19.71	kJ/mol	Joback Calculated Property
ΔsubH°	[87.40; 93.00]	kJ/mol
ΔsubH°	92.10 ± 0.60	kJ/mol	NIST
ΔsubH°	92.50 ± 0.40	kJ/mol	NIST
ΔsubH°	89.60 ± 0.80	kJ/mol	NIST
ΔsubH°	90.50	kJ/mol	NIST
ΔsubH°	91.40	kJ/mol	NIST
ΔsubH°	90.90 ± 1.70	kJ/mol	NIST
ΔsubH°	93.00 ± 2.00	kJ/mol	NIST
ΔsubH°	93.00 ± 2.00	kJ/mol	NIST
ΔsubH°	Outlier 87.40 ± 0.80	kJ/mol	NIST
ΔsubH°	90.88 ± 0.79	kJ/mol	NIST
ΔsubH°	90.90 ± 0.40	kJ/mol	NIST
ΔsubH°	90.80	kJ/mol	NIST
ΔvapH°	[78.50; 79.00]	kJ/mol
ΔvapH°	78.70	kJ/mol	NIST
ΔvapH°	79.00 ± 1.20	kJ/mol	NIST
ΔvapH°	78.70	kJ/mol	NIST
ΔvapH°	78.50	kJ/mol	NIST
IE	[7.60; 23.10]	eV
IE	7.89 ± 0.00	eV	NIST
IE	7.90	eV	NIST
IE	7.87 ± 0.02	eV	NIST
IE	7.89 ± 0.00	eV	NIST
IE	7.89 ± 0.05	eV	NIST
IE	7.86	eV	NIST
IE	7.92 ± 0.05	eV	NIST
IE	7.86 ± 0.01	eV	NIST
IE	7.92	eV	NIST
IE	7.91 ± 0.01	eV	NIST
IE	8.08	eV	NIST
IE	7.69	eV	NIST
IE	7.75	eV	NIST
IE	8.03 ± 0.01	eV	NIST
IE	8.10 ± 0.04	eV	NIST
IE	8.03 ± 0.01	eV	NIST
IE	8.07	eV	NIST
IE	7.60	eV	NIST
IE	8.22	eV	NIST
IE	8.25	eV	NIST
IE	8.09	eV	NIST
IE	8.03	eV	NIST
IE	Outlier 23.10	eV	NIST
IE	8.03	eV	NIST
IE	8.02	eV	NIST
IE	7.91	eV	NIST
IE	7.85	eV	NIST
IE	7.86 ± 0.02	eV	NIST
IE	7.86	eV	NIST
IE	7.87 ± 0.02	eV	NIST
IE	7.92 ± 0.02	eV	NIST
logPoct/wat	3.99		Crippen Calculated Property
Pc	3243.03	kPa	Joback Calculated Property
S°solid,1 bar	215.06	J/mol×K	NIST
S°solid,1 bar	211.70	J/mol×K	NIST
Tboil	[485.70; 613.20]	K
Tboil	609.20	K	NIST
Tboil	613.20	K	NIST
Tboil	605.15 ± 5.00	K	NIST
Tboil	601.15 ± 3.00	K	NIST
Tboil	613.15 ± 2.00	K	NIST
Tboil	Outlier 485.70	K	NIST
Tc	869.00 ± 1.00	K	NIST
Tc	869.30 ± 1.00	K	NIST
Tfus	[369.40; 645.70]	K
Tfus	Outlier 645.70 ± 0.40	K	NIST
Tfus	372.74 ± 0.20	K	NIST
Tfus	370.00 ± 1.50	K	NIST
Tfus	372.00 ± 1.50	K	NIST
Tfus	373.00 ± 2.00	K	NIST
Tfus	373.15 ± 1.00	K	NIST
Tfus	372.80 ± 0.30	K	NIST
Tfus	371.30 ± 1.00	K	NIST
Tfus	373.15 ± 0.30	K	NIST
Tfus	371.80 ± 2.00	K	NIST
Tfus	371.20 ± 1.50	K	NIST
Tfus	371.90 ± 0.70	K	NIST
Tfus	372.70 ± 1.00	K	NIST
Tfus	373.00 ± 2.50	K	NIST
Tfus	372.05 ± 1.00	K	NIST
Tfus	374.00 ± 1.50	K	NIST
Tfus	372.11 ± 0.50	K	NIST
Tfus	372.32 ± 0.20	K	NIST
Tfus	372.60 ± 0.30	K	NIST
Tfus	372.77 ± 0.20	K	NIST
Tfus	372.30 ± 0.10	K	NIST
Tfus	372.90 ± 0.50	K	NIST
Tfus	373.00 ± 1.50	K	NIST
Tfus	371.40 ± 0.20	K	NIST
Tfus	374.20 ± 1.00	K	NIST
Tfus	373.00 ± 0.50	K	NIST
Tfus	371.70 ± 0.10	K	NIST
Tfus	371.40 ± 1.50	K	NIST
Tfus	369.50 ± 1.00	K	NIST
Tfus	371.15 ± 0.50	K	NIST
Tfus	374.15 ± 3.00	K	NIST
Tfus	378.65 ± 2.00	K	NIST
Tfus	372.95 ± 0.30	K	NIST
Tfus	418.00 ± 8.36	K	NIST
Tfus	369.40 ± 0.50	K	NIST
Ttriple	372.38 ± 0.02	K	NIST
Ttriple	372.38 ± 0.02	K	NIST
Vc	0.56	m3/kg-mol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	334.16	J/mol×K	589.34	Joback Calculated Property
Cp,solid	[134.70; 267.40]	J/mol×K	[297.50; 343.00]
Cp,solid	233.50	J/mol×K	297.5	NIST
Cp,solid	207.10	J/mol×K	298.1	NIST
Cp,solid	226.40	J/mol×K	298.1	NIST
Cp,solid	220.30	J/mol×K	298.15	NIST
Cp,solid	220.62	J/mol×K	298.15	NIST
Cp,solid	134.70	J/mol×K	298.15	NIST
Cp,solid	267.40	J/mol×K	343.0	NIST
η	0.00	Pa×s	589.34	Joback Calculated Property
ΔfusH	[15.72; 18.63]	kJ/mol	[368.00; 373.81]
ΔfusH	16.60	kJ/mol	368.0	NIST
ΔfusH	17.15	kJ/mol	371.4	NIST
ΔfusH	17.14	kJ/mol	371.7	NIST
ΔfusH	16.46	kJ/mol	372.4	NIST
ΔfusH	16.20	kJ/mol	372.9	NIST
ΔfusH	18.63	kJ/mol	373.0	NIST
ΔfusH	18.00	kJ/mol	373.2	NIST
ΔfusH	15.72	kJ/mol	373.81	NIST
ΔsubH	[81.60; 96.20]	kJ/mol	[213.00; 383.00]
ΔsubH	95.80 ± 2.90	kJ/mol	213.0	NIST
ΔsubH	84.10	kJ/mol	293.0	NIST
ΔsubH	84.10 ± 2.50	kJ/mol	297.0	NIST
ΔsubH	90.90	kJ/mol	298.15	NIST
ΔsubH	95.00 ± 0.60	kJ/mol	303.0	NIST
ΔsubH	95.90	kJ/mol	303.0	NIST
ΔsubH	86.61	kJ/mol	309.7	NIST
ΔsubH	84.10 ± 0.80	kJ/mol	313.0	NIST
ΔsubH	90.70 ± 1.20	kJ/mol	315.0	NIST
ΔsubH	86.60	kJ/mol	316.5	NIST
ΔsubH	95.00 ± 4.40	kJ/mol	318.0	NIST
ΔsubH	91.60 ± 0.40	kJ/mol	323.0	NIST
ΔsubH	81.60	kJ/mol	323.0	NIST
ΔsubH	84.10 ± 0.80	kJ/mol	323.0	NIST
ΔsubH	96.20	kJ/mol	335.5	NIST
ΔsubH	82.00 ± 2.00	kJ/mol	339.5	NIST
ΔsubH	87.20	kJ/mol	344.5	NIST
ΔsubH	87.20 ± 1.10	kJ/mol	350.0	NIST
ΔsubH	87.20	kJ/mol	372.0	NIST
ΔsubH	88.90	kJ/mol	383.0	NIST
ΔvapH	[57.20; 87.24]	kJ/mol	[350.00; 559.50]
ΔvapH	87.24	kJ/mol	350.0	NIST
ΔvapH	71.20	kJ/mol	372.0	NIST
ΔvapH	69.70	kJ/mol	390.0	NIST
ΔvapH	72.20	kJ/mol	398.0	NIST
ΔvapH	71.20	kJ/mol	398.0	NIST
ΔvapH	69.60	kJ/mol	398.0	NIST
ΔvapH	67.50	kJ/mol	420.0	NIST
ΔvapH	58.20	kJ/mol	502.0	NIST
ΔvapH	57.20	kJ/mol	548.0	NIST
ΔvapH	61.20	kJ/mol	548.0	NIST
ΔvapH	59.30	kJ/mol	559.5	NIST
ΔvapH	61.20	kJ/mol	559.5	NIST
ΔfusS	[46.10; 49.90]	J/mol×K	[371.40; 373.20]
ΔfusS	46.20	J/mol×K	371.4	NIST
ΔfusS	46.10	J/mol×K	371.7	NIST
ΔfusS	49.90	J/mol×K	373.0	NIST
ΔfusS	48.20	J/mol×K	373.2	NIST
ΔsubS	304.90	J/mol×K	298.15	NIST
ΔvapS	249.30	J/mol×K	350.0	NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring)	4
=CH- (ring)	10

Similar Compounds

Find more compounds similar to Phenanthrene.

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