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

Phenanthrene

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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

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
Δcsolid [-7054.50; -7011.10] kJ/mol Show Hide
Δcsolid -7048.10 ± 1.50 kJ/mol NIST
Δcsolid -7054.50 ± 1.30 kJ/mol NIST
Δcsolid -7051.30 kJ/mol NIST
Δcsolid -7049.50 ± 1.40 kJ/mol NIST
Δcsolid -7011.10 ± 2.60 kJ/mol NIST
Δcsolid -7050.90 ± 2.70 kJ/mol NIST
Δcsolid -7014.31 kJ/mol NIST
EA [-0.01; 0.31] eV Show Hide
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
Δf 383.08 kJ/mol Joback Calculated Property
Δfgas [163.60; 206.90] kJ/mol Show Hide
Δfgas 202.20 ± 2.30 kJ/mol NIST
Δfgas 201.20 ± 4.70 kJ/mol NIST
Δfgas 206.90 ± 4.60 kJ/mol NIST
Δfgas 203.80 kJ/mol NIST
Δfgas 163.60 kJ/mol NIST
Δfsolid [72.80; 116.10] kJ/mol Show Hide
Δfsolid 110.10 ± 2.20 kJ/mol NIST
Δfsolid 109.80 ± 1.60 kJ/mol NIST
Δfsolid 116.10 ± 1.40 kJ/mol NIST
Δfsolid 113.00 kJ/mol NIST
Δfsolid 72.80 ± 2.60 kJ/mol NIST
Δfus 19.71 kJ/mol Joback Calculated Property
Δsub [87.40; 93.00] kJ/mol Show Hide
Δsub 92.10 ± 0.60 kJ/mol NIST
Δsub 92.50 ± 0.40 kJ/mol NIST
Δsub 89.60 ± 0.80 kJ/mol NIST
Δsub 90.50 kJ/mol NIST
Δsub 91.40 kJ/mol NIST
Δsub 90.90 ± 1.70 kJ/mol NIST
Δsub 93.00 ± 2.00 kJ/mol NIST
Δsub 93.00 ± 2.00 kJ/mol NIST
Δsub Outlier 87.40 ± 0.80 kJ/mol NIST
Δsub 90.88 ± 0.79 kJ/mol NIST
Δsub 90.90 ± 0.40 kJ/mol NIST
Δsub 90.80 kJ/mol NIST
Δvap [78.50; 79.00] kJ/mol Show Hide
Δvap 78.70 kJ/mol NIST
Δvap 79.00 ± 1.20 kJ/mol NIST
Δvap 78.70 kJ/mol NIST
Δvap 78.50 kJ/mol NIST
IE [7.60; 23.10] eV Show Hide
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
solid,1 bar 215.06 J/mol×K NIST
solid,1 bar 211.70 J/mol×K NIST
Tboil [485.70; 613.20] K Show Hide
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 Show Hide
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] Show Hide
Plot of Solid phase heat capacity.
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] Show Hide
Plot of Enthalpy of fusion at a given temperature.
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] Show Hide
Plot of Enthalpy of sublimation at a given temperature.
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] Show Hide
Plot of Enthalpy of vaporization at a given temperature.
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] Show Hide
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

Anthra[2,1,9,8-opqra]naphthacene. Benzo[tuv]naphtho[2,1-b]picene. Dibenzo(a,i)pyrene. Benzo[a]coronene. Pyranthrene. Phenanthro[3,4-c]phenanthrene. Pentaphene. Hexabenzo[bc:ef:hi:kl:no:qr]coronene. Dibenzo[def,mno]chrysene. Dibenzo[a,l]naphthacene. Dibenzo[fg,qr]pentacene. Dibenzo[a,j]coronene. Benzo[e]pyrene. Benzo[qr]naphtho[2,1,8,7-fghi]pentacene. Dibenzo[fg,st]hexacene.

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