Chemical Properties of Cyclobutanone (CAS 1191-95-3)

Cyclobutanone

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InChI
InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2
InChI Key
SHQSVMDWKBRBGB-UHFFFAOYSA-N
Formula
C4H6O
SMILES
O=C1CCC1
Molecular Weight1
70.09
CAS
1191-95-3
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Physical Properties

Property Value Unit Source
PAff 802.50 kJ/mol NIST
BasG 772.70 kJ/mol NIST
Δcliquid [-2300.70; -2292.10] kJ/mol Show
Δcliquid -2300.70 ± 0.63 kJ/mol NIST
Δcliquid -2292.10 ± 1.20 kJ/mol NIST
EA 9.99e-04 eV NIST
Δf -83.43 kJ/mol Joback Calculated Property
Δfgas [-101.00; -91.60] kJ/mol Show
Δfgas -91.60 kJ/mol NIST
Δfgas -101.00 ± 1.00 kJ/mol NIST
Δfliquid [-139.50; -131.00] kJ/mol Show
Δfliquid -131.00 kJ/mol NIST
Δfliquid -139.50 ± 1.20 kJ/mol NIST
Δfus 0.59 kJ/mol Joback Calculated Property
Δvap [38.20; 38.40] kJ/mol Show
Δvap 38.30 kJ/mol NIST
Δvap 38.40 kJ/mol NIST
Δvap 38.20 ± 0.42 kJ/mol NIST
Δvap 38.20 ± 0.40 kJ/mol NIST
IE [9.35; 9.61] eV Show
IE 9.35 eV NIST
IE 9.40 ± 0.10 eV NIST
IE 9.60 ± 0.10 eV NIST
IE 9.35 eV NIST
IE 9.61 ± 0.02 eV NIST
log10WS -0.67 Crippen Calculated Property
logPoct/wat 0.739 Crippen Calculated Property
McVol 57.930 ml/mol McGowan Calculated Property
Pc 5258.62 kPa Joback Calculated Property
Inp [633.00; 647.00]   Show
Inp 642.00 NIST
Inp 639.00 NIST
Inp 641.00 NIST
Inp 641.00 NIST
Inp 645.00 NIST
Inp 647.00 NIST
Inp 639.00 NIST
Inp Outlier 633.00 NIST
Inp 642.00 NIST
Inp 647.00 NIST
Tboil [372.05; 1171.15] K Show
Tboil 372.05 K KDB
Tboil 372.20 K NIST
Tboil 1171.15 ± 1.50 K NIST
Tboil 372.90 ± 0.50 K NIST
Tboil 372.20 ± 4.00 K NIST
Tc 587.84 K Joback Calculated Property
Tfus 221.72 K Joback Calculated Property
Vc 0.216 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [93.90; 142.11] J/mol×K [374.42; 587.84] Show
T(K)
Ideal gas heat capacity (J/mol×K)
90
100
110
120
130
140
400
450
500
550
Cp,gas 93.90 J/mol×K 374.42 Joback Calculated Property
Cp,gas 102.89 J/mol×K 409.99 Joback Calculated Property
Cp,gas 111.48 J/mol×K 445.56 Joback Calculated Property
Cp,gas 119.70 J/mol×K 481.13 Joback Calculated Property
Cp,gas 127.54 J/mol×K 516.70 Joback Calculated Property
Cp,gas 135.01 J/mol×K 552.27 Joback Calculated Property
Cp,gas 142.11 J/mol×K 587.84 Joback Calculated Property
ΔfusH [10.80; 10.80] kJ/mol [220.50; 220.50] Show
ΔfusH 10.80 kJ/mol 220.50 NIST
ΔfusH 10.80 kJ/mol 220.50 NIST
ΔvapH [36.30; 38.50] kJ/mol [273.50; 348.50] Show
ΔvapH 38.50 kJ/mol 273.50 NIST
ΔvapH 37.70 kJ/mol 322.50 NIST
ΔvapH 36.30 kJ/mol 348.50 NIST

Correlations

Property Value Unit Temperature (K) Source
Pvap [1.33; 202.67] kPa [274.32; 396.31] The Yaw... Show
Equationln(Pvp) = A + B/(T + C)
Coefficient A1.46360e+01
Coefficient B-3.24879e+03
Coefficient C-4.78950e+01
Temperature range, min.274.32
Temperature range, max.396.31
T(K)
Vapor pressure (kPa)
0
50
100
150
200
300
350
Pvap 1.33 kPa 274.32 Calculated Property
Pvap 3.00 kPa 287.87 Calculated Property
Pvap 6.18 kPa 301.43 Calculated Property
Pvap 11.85 kPa 314.98 Calculated Property
Pvap 21.32 kPa 328.54 Calculated Property
Pvap 36.35 kPa 342.09 Calculated Property
Pvap 59.12 kPa 355.65 Calculated Property
Pvap 92.28 kPa 369.20 Calculated Property
Pvap 138.95 kPa 382.76 Calculated Property
Pvap 202.67 kPa 396.31 Calculated Property
Pvap [0.26; 128.91] kPa [249.15; 380.15] KDB Vap... Show
Equationln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A8.68593e+01
Coefficient B-7.17622e+03
Coefficient C-1.08793e+01
Coefficient D1.04245e-05
Temperature range, min.249.15
Temperature range, max.380.15
T(K)
Vapor pressure (kPa)
0
20
40
60
80
100
120
140
250
300
350
Pvap 0.26 kPa 249.15 Calculated Property
Pvap 0.76 kPa 263.71 Calculated Property
Pvap 1.90 kPa 278.26 Calculated Property
Pvap 4.29 kPa 292.82 Calculated Property
Pvap 8.84 kPa 307.37 Calculated Property
Pvap 16.90 kPa 321.93 Calculated Property
Pvap 30.28 kPa 336.48 Calculated Property
Pvap 51.34 kPa 351.04 Calculated Property
Pvap 83.02 kPa 365.59 Calculated Property
Pvap 128.91 kPa 380.15 Calculated Property

Similar Compounds

Butanal. 2-Pentanone. Cyclopentanone. 2-Butanone. 3-Hexanone. Cyclobutyl radical. Cyclobutane. Cyclobutane-d8. Cyclohexanone. Glutaraldehyde. 4-Heptanone. 2,6-Heptanedione. Cycloheptanone. Cyclooctadecanone. Cyclododecanone.

Find more compounds similar to Cyclobutanone.

Sources

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.